LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 2 1 29 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) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.56064 -514.56064 1408.4803 -1668.463 -1668.463 7562.3667 -514.56064 0 100 -515.10222 -515.10222 175.37753 355.02042 -191.48664 362.5988 -515.10222 0 200 -515.11625 -515.11625 10.0776 25.541564 -22.467619 27.158856 -515.11625 0 300 -515.11825 -515.11825 101.06881 133.90535 114.04933 55.251742 -515.11825 0 400 -515.22434 -515.22434 -2204.1308 -1006.3686 -8899.0375 3293.0138 -515.22434 0 500 -515.94902 -515.94902 56.059114 414.34732 37.559996 -283.72997 -515.94902 0 600 -516.03789 -516.03789 -6.3879144 34.513779 -151.62758 97.95006 -516.03789 0 700 -516.05657 -516.05657 -167.53922 0.77016977 -367.77369 -135.61413 -516.05657 0 800 -516.06362 -516.06362 -206.03086 -164.40297 -297.7942 -155.8954 -516.06362 0 900 -516.07654 -516.07654 41.827078 90.47095 -32.883674 67.893957 -516.07654 0 1000 -516.07687 -516.07687 -2.1634603 -28.986486 18.889718 3.6063872 -516.07687 0 1100 -516.07688 -516.07688 0.27942298 1.1455972 0.54710247 -0.8544307 -516.07688 0 1200 -516.07689 -516.07689 2.6948878 1.1234299 3.4640263 3.4972072 -516.07689 0 1300 -516.07689 -516.07689 -3.1243535 -4.891274 -2.8775839 -1.6042025 -516.07689 0 1400 -516.07689 -516.07689 3.3963417 1.4786447 4.9295594 3.780821 -516.07689 0 1500 -516.07689 -516.07689 2.5135953 2.6146242 4.4024341 0.5237276 -516.07689 0 1600 -516.07689 -516.07689 0.67446713 0.64258916 0.58836531 0.79244692 -516.07689 0 1700 -516.07689 -516.07689 -0.83056647 0.36378263 -0.36203155 -2.4934505 -516.07689 0 1800 -516.07689 -516.07689 -0.0049771338 -0.0070054369 0.0032492542 -0.011175219 -516.07689 0 1900 -516.07689 -516.07689 -0.011576177 0.0084701085 -0.0022460238 -0.040952617 -516.07689 0 1936 -516.07689 -516.07689 -0.0063335697 -0.0033967633 -0.0047250498 -0.010878896 -516.07689 0 Loop time of 2.45801 on 1 procs for 1936 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 = -514.560644822 -516.07689231 -516.07689231 Force two-norm initial, final = 6.91129 1.37306e-05 Force max component initial, final = 5.96999 8.58607e-06 Final line search alpha, max atom move = 1 8.58607e-06 Iterations, force evaluations = 1936 3870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8755 | 1.8755 | 1.8755 | 0.0 | 76.30 Neigh | 0.32037 | 0.32037 | 0.32037 | 0.0 | 13.03 Comm | 0.081414 | 0.081414 | 0.081414 | 0.0 | 3.31 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1804 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 627 Dangerous builds = 358 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936 -514.51685 -514.51685 1552.8785 3679.3384 -6289.2132 7268.5105 -514.51685 0 2000 -515.58688 -515.58688 -1185.0002 -2133.9701 -1001.6255 -419.40495 -515.58688 0 2100 -516.02854 -516.02854 -601.70063 905.56128 -2016.0696 -694.59359 -516.02854 0 2200 -516.0642 -516.0642 203.11916 301.50665 157.73217 150.11865 -516.0642 0 2300 -516.06578 -516.06578 16.671453 126.58232 40.324043 -116.892 -516.06578 0 2400 -516.06637 -516.06637 8.4194904 44.5114 7.0063055 -26.259234 -516.06637 0 2500 -516.06677 -516.06677 -23.315062 -38.758769 -23.473221 -7.7131948 -516.06677 0 2600 -516.06689 -516.06689 17.741839 30.098766 22.274087 0.85266309 -516.06689 0 2700 -516.06701 -516.06701 12.78961 17.090123 3.1819891 18.096718 -516.06701 0 2800 -516.06718 -516.06718 5.3962381 3.4008741 10.153924 2.6339158 -516.06718 0 2900 -516.06722 -516.06722 -4.11389 -2.7063461 0.18787336 -9.8231974 -516.06722 0 3000 -516.06722 -516.06722 -0.52053501 -1.2158628 -1.9790689 1.6333266 -516.06722 0 3100 -516.06723 -516.06723 -1.2803423 -0.7651944 -3.1812724 0.10543994 -516.06723 0 3200 -516.06723 -516.06723 -3.7573084 -2.2965382 -5.6426199 -3.3327671 -516.06723 0 3300 -516.06723 -516.06723 -1.8134716 -1.8492567 -2.3154497 -1.2757086 -516.06723 0 3400 -516.06723 -516.06723 0.70989264 3.1168534 0.93135597 -1.9185314 -516.06723 0 3500 -516.06723 -516.06723 0.74658001 1.0066559 0.44704876 0.78603538 -516.06723 0 3600 -516.06723 -516.06723 0.40030143 -0.43883901 0.75014024 0.88960306 -516.06723 0 3700 -516.06723 -516.06723 0.42502208 -0.41651892 1.2557257 0.43585947 -516.06723 0 3800 -516.06723 -516.06723 -0.043799047 1.5347216 -0.1312863 -1.5348325 -516.06723 0 3900 -516.06723 -516.06723 -0.32931053 -0.71875854 -0.52258235 0.25340929 -516.06723 0 4000 -516.06723 -516.06723 -0.13126622 0.41723923 0.3454072 -1.1564451 -516.06723 0 4100 -516.06723 -516.06723 0.11928687 -0.023890702 -0.11328003 0.49503134 -516.06723 0 4200 -516.06723 -516.06723 0.020480409 0.050569026 0.042773233 -0.03190103 -516.06723 0 4300 -516.06723 -516.06723 0.043995879 0.10302084 -0.034671813 0.06363861 -516.06723 0 4400 -516.06723 -516.06723 0.00020506097 0.0021707368 -0.0028248024 0.0012692485 -516.06723 0 4467 -516.06723 -516.06723 0.016698887 0.016659235 0.01612483 0.017312597 -516.06723 0 Loop time of 3.0249 on 1 procs for 2531 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 = -514.516846124 -516.067232826 -516.067232826 Force two-norm initial, final = 8.61626 2.32719e-05 Force max component initial, final = 5.73851 1.36684e-05 Final line search alpha, max atom move = 1 1.36684e-05 Iterations, force evaluations = 2531 5061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4873 | 2.4873 | 2.4873 | 0.0 | 82.23 Neigh | 0.20909 | 0.20909 | 0.20909 | 0.0 | 6.91 Comm | 0.090613 | 0.090613 | 0.090613 | 0.0 | 3.00 Output | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2374 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24970 ave 24970 max 24970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24970 Ave neighs/atom = 215.259 Neighbor list builds = 399 Dangerous builds = 201 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4467 -516.06723 -516.06723 0.016698887 0.016659235 0.01612483 0.017312597 -516.06723 0 4500 -516.06723 -516.06723 2.6037499e-06 6.1262449e-05 0.00058874493 -0.00064219613 -516.06723 0 4600 -516.06723 -516.06723 4.0099533e-08 -1.6572605e-07 -3.2217118e-07 6.0819583e-07 -516.06723 0 4603 -516.06723 -516.06723 -1.4966806e-07 -2.2333493e-07 -8.5363747e-08 -1.4030551e-07 -516.06723 0 Loop time of 0.149598 on 1 procs for 136 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 = -516.067232826 -516.067232826 -516.067232826 Force two-norm initial, final = 2.3127e-05 2.50225e-10 Force max component initial, final = 1.36687e-05 1.76328e-10 Final line search alpha, max atom move = 1 1.76328e-10 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13313 | 0.13313 | 0.13313 | 0.0 | 88.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003927 | 0.003927 | 0.003927 | 0.0 | 2.63 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.03 Modify | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.09 Other | | 0.01236 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24961 ave 24961 max 24961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24961 Ave neighs/atom = 215.181 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4603 -516.05082 -516.05082 18.510737 -596.17859 579.21351 72.497291 -516.05082 0 4700 -516.05098 -516.05098 0.31533948 1.3211598 -0.82819169 0.45305032 -516.05098 0 4800 -516.05098 -516.05098 0.031747109 0.021605154 0.027383192 0.046252982 -516.05098 0 4900 -516.05098 -516.05098 0.00091526955 0.012297669 -0.0070405875 -0.0025112726 -516.05098 0 4910 -516.05098 -516.05098 0.0015751809 0.0011586489 0.0023518483 0.0012150456 -516.05098 0 Loop time of 0.344724 on 1 procs for 307 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 = -516.050824487 -516.050983407 -516.050983407 Force two-norm initial, final = 0.659195 3.13867e-06 Force max component initial, final = 0.470698 1.85633e-06 Final line search alpha, max atom move = 1 1.85633e-06 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30099 | 0.30099 | 0.30099 | 0.0 | 87.31 Neigh | 0.0054359 | 0.0054359 | 0.0054359 | 0.0 | 1.58 Comm | 0.0094326 | 0.0094326 | 0.0094326 | 0.0 | 2.74 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.08 Other | | 0.02854 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24926 ave 24926 max 24926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24926 Ave neighs/atom = 214.879 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 : 4910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4910 -516.00787 -516.00787 52.060172 -601.77748 564.91311 193.04489 -516.00787 0 5000 -516.00813 -516.00813 -1.8766159 0.22822865 -1.2848655 -4.5732109 -516.00813 0 5100 -516.00813 -516.00813 -1.4927223 -1.4865142 -2.7049635 -0.28668927 -516.00813 0 5200 -516.00813 -516.00813 -1.6422336 -0.63825426 -2.0014561 -2.2869904 -516.00813 0 5300 -516.00813 -516.00813 0.0024369174 0.0083186337 -0.034153749 0.033145867 -516.00813 0 5400 -516.00813 -516.00813 0.0033700511 0.0038677488 0.0033814628 0.0028609416 -516.00813 0 5500 -516.00813 -516.00813 -0.00069224029 -3.8314291e-05 -0.0010655201 -0.00097288647 -516.00813 0 5600 -516.00813 -516.00813 7.8165179e-07 -7.1677168e-06 1.5020578e-06 8.0106144e-06 -516.00813 0 5700 -516.00813 -516.00813 -3.1824014e-09 2.9483918e-08 -3.48277e-08 -4.2034221e-09 -516.00813 0 5765 -516.00813 -516.00813 8.2149322e-10 5.6465102e-09 9.9979639e-10 -4.1818269e-09 -516.00813 0 Loop time of 0.96047 on 1 procs for 855 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 = -516.0078688 -516.008132872 -516.008132872 Force two-norm initial, final = 0.671648 1.16172e-11 Force max component initial, final = 0.475123 4.45958e-12 Final line search alpha, max atom move = 1 4.45958e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84136 | 0.84136 | 0.84136 | 0.0 | 87.60 Neigh | 0.013657 | 0.013657 | 0.013657 | 0.0 | 1.42 Comm | 0.026182 | 0.026182 | 0.026182 | 0.0 | 2.73 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.09 Other | | 0.07824 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24926 ave 24926 max 24926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24926 Ave neighs/atom = 214.879 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 : 5765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5765 -515.94775 -515.94775 86.501322 -550.67361 524.69172 285.48586 -515.94775 0 5800 -515.94812 -515.94812 -6.4992375 -21.142467 -8.0849592 9.7297137 -515.94812 0 5900 -515.94814 -515.94814 0.59936859 0.22823317 1.3206195 0.24925308 -515.94814 0 6000 -515.94814 -515.94814 -0.21218643 -0.22142789 0.64770357 -1.062835 -515.94814 0 6100 -515.94814 -515.94814 0.040096719 -0.35373704 0.21099731 0.26302989 -515.94814 0 6200 -515.94814 -515.94814 0.018796244 0.053500755 0.01684784 -0.013959864 -515.94814 0 6300 -515.94814 -515.94814 0.0014540543 0.0012386271 0.0041149927 -0.000991457 -515.94814 0 6400 -515.94814 -515.94814 5.6015904e-06 3.6331067e-06 6.6797959e-06 6.4918686e-06 -515.94814 0 6500 -515.94814 -515.94814 2.268226e-08 -6.7926235e-07 -2.8675188e-07 1.034061e-06 -515.94814 0 6522 -515.94814 -515.94814 1.6130617e-10 1.97228e-08 3.8247047e-08 -5.7485929e-08 -515.94814 0 Loop time of 0.892355 on 1 procs for 757 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 = -515.947751921 -515.948136153 -515.948136153 Force two-norm initial, final = 0.646438 1.26762e-10 Force max component initial, final = 0.434787 4.53863e-11 Final line search alpha, max atom move = 1 4.53863e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77805 | 0.77805 | 0.77805 | 0.0 | 87.19 Neigh | 0.013403 | 0.013403 | 0.013403 | 0.0 | 1.50 Comm | 0.025161 | 0.025161 | 0.025161 | 0.0 | 2.82 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.08 Other | | 0.07487 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 6522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6522 -515.88005 -515.88005 122.70002 -447.53282 461.72178 353.91109 -515.88005 0 6600 -515.88052 -515.88052 -10.780335 -17.159053 -17.752237 2.5702854 -515.88052 0 6700 -515.88052 -515.88052 -0.33421309 0.22111459 -0.89212807 -0.33162579 -515.88052 0 6800 -515.88052 -515.88052 -0.058869197 -0.05254501 -0.088765456 -0.035297123 -515.88052 0 6900 -515.88052 -515.88052 0.0022685194 -0.0089827478 0.016758646 -0.00097033999 -515.88052 0 7000 -515.88052 -515.88052 9.1157201e-06 0.00019099927 0.00049048039 -0.0006541325 -515.88052 0 7096 -515.88052 -515.88052 -4.5578973e-08 -5.8020112e-07 5.2247194e-06 -4.7812552e-06 -515.88052 0 Loop time of 0.663314 on 1 procs for 574 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 = -515.880049923 -515.880521092 -515.880521092 Force two-norm initial, final = 0.586954 9.64676e-09 Force max component initial, final = 0.364573 4.12499e-09 Final line search alpha, max atom move = 1 4.12499e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57678 | 0.57678 | 0.57678 | 0.0 | 86.95 Neigh | 0.011996 | 0.011996 | 0.011996 | 0.0 | 1.81 Comm | 0.018462 | 0.018462 | 0.018462 | 0.0 | 2.78 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.08 Other | | 0.05543 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24913 ave 24913 max 24913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24913 Ave neighs/atom = 214.767 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 : 7096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7096 -515.81349 -515.81349 155.45775 -308.30962 380.25607 394.42681 -515.81349 0 7100 -515.81363 -515.81363 -340.78289 -541.80139 -396.09629 -84.450992 -515.81363 0 7200 -515.81399 -515.81399 0.72763423 2.0738363 -0.49011798 0.59918439 -515.81399 0 7300 -515.81399 -515.81399 1.3990841 1.3729944 2.8611983 -0.036940385 -515.81399 0 7400 -515.81399 -515.81399 0.21000716 -0.020661911 0.40874912 0.24193428 -515.81399 0 7500 -515.81399 -515.81399 0.33524997 0.34821834 0.40881835 0.24871321 -515.81399 0 7600 -515.81399 -515.81399 0.00022715786 0.00017697388 0.00019177704 0.00031272267 -515.81399 0 7613 -515.81399 -515.81399 -7.0637241e-05 -0.0001007134 -0.000121162 9.9636701e-06 -515.81399 0 Loop time of 0.609601 on 1 procs for 517 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.813491813 -515.813986645 -515.813986645 Force two-norm initial, final = 0.50547 4.70881e-07 Force max component initial, final = 0.311461 1.18265e-07 Final line search alpha, max atom move = 1 1.18265e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52292 | 0.52292 | 0.52292 | 0.0 | 85.78 Neigh | 0.019778 | 0.019778 | 0.019778 | 0.0 | 3.24 Comm | 0.0168 | 0.0168 | 0.0168 | 0.0 | 2.76 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.03 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.08 Other | | 0.04939 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24913 ave 24913 max 24913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24913 Ave neighs/atom = 214.767 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 : 7613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7613 -515.75517 -515.75517 171.88499 -167.17095 284.37404 398.45186 -515.75517 0 7700 -515.75561 -515.75561 15.55401 8.7381166 17.852802 20.071112 -515.75561 0 7800 -515.75561 -515.75561 -1.3927766 -0.60455728 -0.87131851 -2.7024541 -515.75561 0 7900 -515.75561 -515.75561 -0.59013952 -0.41910159 -1.0731331 -0.27818389 -515.75561 0 8000 -515.75561 -515.75561 -0.0005440382 0.0046448805 -0.0039488199 -0.0023281752 -515.75561 0 8100 -515.75561 -515.75561 -1.4288152e-06 1.3057174e-05 -1.5479749e-05 -1.8638699e-06 -515.75561 0 8199 -515.75561 -515.75561 -2.036243e-08 1.9288483e-09 -1.4856834e-08 -4.8159304e-08 -515.75561 0 Loop time of 0.689074 on 1 procs for 586 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 = -515.755171793 -515.755609742 -515.755609742 Force two-norm initial, final = 0.417585 6.75801e-11 Force max component initial, final = 0.31467 3.80322e-11 Final line search alpha, max atom move = 1 3.80322e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59952 | 0.59952 | 0.59952 | 0.0 | 87.00 Neigh | 0.01499 | 0.01499 | 0.01499 | 0.0 | 2.18 Comm | 0.018298 | 0.018298 | 0.018298 | 0.0 | 2.66 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.08 Other | | 0.05558 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24921 ave 24921 max 24921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24921 Ave neighs/atom = 214.836 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 : 8199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8199 -515.71035 -515.71035 154.66294 -73.909505 176.70835 361.18999 -515.71035 0 8200 -515.71037 -515.71037 -91.361344 -166.455 -69.286793 -38.34224 -515.71037 0 8300 -515.71065 -515.71065 6.5488888 10.987993 3.2447093 5.4139641 -515.71065 0 8400 -515.71065 -515.71065 -0.38358779 0.067148767 -0.24103272 -0.97687941 -515.71065 0 8500 -515.71065 -515.71065 -0.58015629 -1.1407956 -0.89355261 0.29387929 -515.71065 0 8600 -515.71065 -515.71065 0.0166538 0.13052986 -0.13870942 0.058140959 -515.71065 0 8700 -515.71065 -515.71065 0.0034601449 0.0064947143 0.010533851 -0.0066481309 -515.71065 0 8800 -515.71065 -515.71065 0.00030311197 0.00046555147 0.00037424727 6.9537175e-05 -515.71065 0 8900 -515.71065 -515.71065 2.0750801e-06 -1.3776701e-05 2.127263e-05 -1.2706889e-06 -515.71065 0 9000 -515.71065 -515.71065 8.1931621e-08 7.2289436e-08 1.0708529e-07 6.6420137e-08 -515.71065 0 9001 -515.71065 -515.71065 -7.5088632e-09 -1.2596562e-08 1.4632244e-08 -2.4562273e-08 -515.71065 0 Loop time of 0.897004 on 1 procs for 802 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 = -515.710346263 -515.710652191 -515.710652191 Force two-norm initial, final = 0.329795 3.44584e-11 Force max component initial, final = 0.285275 1.93994e-11 Final line search alpha, max atom move = 1 1.93994e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78581 | 0.78581 | 0.78581 | 0.0 | 87.60 Neigh | 0.014525 | 0.014525 | 0.014525 | 0.0 | 1.62 Comm | 0.024914 | 0.024914 | 0.024914 | 0.0 | 2.78 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.08 Other | | 0.07087 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24904 ave 24904 max 24904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24904 Ave neighs/atom = 214.69 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 : 9001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9001 -515.68243 -515.68243 109.22249 -26.354172 62.755145 291.26651 -515.68243 0 9100 -515.68258 -515.68258 -5.5870185 -6.144762 -10.951927 0.33563335 -515.68258 0 9200 -515.68259 -515.68259 -0.23035631 0.55059615 -0.9109551 -0.33070998 -515.68259 0 9300 -515.68259 -515.68259 -0.10560907 0.30312814 -0.96177024 0.3418149 -515.68259 0 9376 -515.68259 -515.68259 -0.11965109 -0.14794131 -0.083114021 -0.12789795 -515.68259 0 Loop time of 0.45325 on 1 procs for 375 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 = -515.682429686 -515.68258533 -515.68258533 Force two-norm initial, final = 0.239719 0.000168307 Force max component initial, final = 0.230072 0.000116869 Final line search alpha, max atom move = 1 0.000116869 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38623 | 0.38623 | 0.38623 | 0.0 | 85.21 Neigh | 0.01844 | 0.01844 | 0.01844 | 0.0 | 4.07 Comm | 0.012417 | 0.012417 | 0.012417 | 0.0 | 2.74 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.08 Other | | 0.03575 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776 ave 4776 max 4776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24904 ave 24904 max 24904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24904 Ave neighs/atom = 214.69 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9376 -515.67285 -515.67285 47.407159 -2.9011704 -52.238935 197.36158 -515.67285 0 9400 -515.67289 -515.67289 -2.6363535 -3.8609662 -9.604679 5.5565847 -515.67289 0 9500 -515.6729 -515.6729 -1.5086563 -3.6293438 0.77805088 -1.674676 -515.6729 0 9600 -515.6729 -515.6729 -0.63394382 -1.0099958 0.088228912 -0.98006455 -515.6729 0 9700 -515.6729 -515.6729 -0.23213042 -0.37774898 0.049130846 -0.36777312 -515.6729 0 9800 -515.6729 -515.6729 0.0046257838 -0.0078021085 0.044877864 -0.023198404 -515.6729 0 9886 -515.6729 -515.6729 5.5221269e-05 -4.2363469e-05 -0.00026179116 0.00046981844 -515.6729 0 Loop time of 0.586504 on 1 procs for 510 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672850282 -515.672904208 -515.672904208 Force two-norm initial, final = 0.162435 4.28481e-07 Force max component initial, final = 0.155908 3.71124e-07 Final line search alpha, max atom move = 1 3.71124e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5132 | 0.5132 | 0.5132 | 0.0 | 87.50 Neigh | 0.0096011 | 0.0096011 | 0.0096011 | 0.0 | 1.64 Comm | 0.015483 | 0.015483 | 0.015483 | 0.0 | 2.64 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.09 Other | | 0.04762 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 9886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9886 -515.68116 -515.68116 -18.559304 20.421768 -163.94878 87.849101 -515.68116 0 9900 -515.68119 -515.68119 11.015936 27.516231 1.7813614 3.7502162 -515.68119 0 10000 -515.6812 -515.6812 -0.38663358 -1.7368188 0.67510281 -0.098184714 -515.6812 0 10100 -515.6812 -515.6812 -0.10440014 -0.13823312 -0.018282732 -0.15668456 -515.6812 0 10200 -515.6812 -515.6812 0.00033345031 -0.0014066024 0.0064112014 -0.004004248 -515.6812 0 10240 -515.6812 -515.6812 -2.3654362e-05 -2.2814941e-05 -3.1735575e-05 -1.6412569e-05 -515.6812 0 Loop time of 0.415839 on 1 procs for 354 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 = -515.681157198 -515.681198251 -515.681198251 Force two-norm initial, final = 0.151785 6.00583e-07 Force max component initial, final = 0.129518 1.56956e-07 Final line search alpha, max atom move = 1 1.56956e-07 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36597 | 0.36597 | 0.36597 | 0.0 | 88.01 Neigh | 0.0054204 | 0.0054204 | 0.0054204 | 0.0 | 1.30 Comm | 0.010963 | 0.010963 | 0.010963 | 0.0 | 2.64 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.08 Other | | 0.03306 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24920 ave 24920 max 24920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24920 Ave neighs/atom = 214.828 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 : 10240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10240 -515.70528 -515.70528 -71.966483 73.702571 -268.35272 -21.249304 -515.70528 0 10300 -515.70539 -515.70539 -0.24345355 -1.9718367 3.0999422 -1.8584661 -515.70539 0 10400 -515.70539 -515.70539 -0.099136148 0.50531364 0.38098751 -1.1837096 -515.70539 0 10500 -515.70539 -515.70539 0.2881884 0.45142377 0.742617 -0.32947557 -515.70539 0 10600 -515.70539 -515.70539 -0.071805553 -0.21887487 -0.15956664 0.16302485 -515.70539 0 10700 -515.70539 -515.70539 0.0013380933 0.00068336972 0.0020809132 0.0012499971 -515.70539 0 10800 -515.70539 -515.70539 1.904303e-07 -4.102981e-06 3.101248e-06 1.5730239e-06 -515.70539 0 10893 -515.70539 -515.70539 4.3296602e-09 -3.2584639e-09 4.906965e-09 1.134048e-08 -515.70539 0 Loop time of 0.745835 on 1 procs for 653 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 = -515.705281757 -515.705394016 -515.705394016 Force two-norm initial, final = 0.228167 1.17428e-11 Force max component initial, final = 0.211994 8.95834e-12 Final line search alpha, max atom move = 1 8.95834e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66537 | 0.66537 | 0.66537 | 0.0 | 89.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019243 | 0.019243 | 0.019243 | 0.0 | 2.58 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.12 Other | | 0.0602 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24944 ave 24944 max 24944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24944 Ave neighs/atom = 215.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10893 -515.74178 -515.74178 -96.460099 180.20309 -361.10013 -108.48326 -515.74178 0 10900 -515.74196 -515.74196 -9.0930432 0.50044907 43.180143 -70.959722 -515.74196 0 11000 -515.742 -515.742 -1.2398202 -0.71763575 -2.695861 -0.3059637 -515.742 0 11100 -515.742 -515.742 -0.90778997 0.0099506033 -2.320091 -0.41322949 -515.742 0 11200 -515.742 -515.742 -0.39623178 -0.23914745 -0.73749824 -0.21204964 -515.742 0 11300 -515.742 -515.742 0.0057251035 -0.021901028 0.010611527 0.028464811 -515.742 0 11400 -515.742 -515.742 -0.0017867141 -0.0027898842 -7.4362855e-05 -0.0024958952 -515.742 0 11456 -515.742 -515.742 4.8038453e-05 -0.00020497603 5.8226773e-05 0.00029086461 -515.742 0 Loop time of 0.695381 on 1 procs for 563 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 = -515.741779862 -515.741995758 -515.741995758 Force two-norm initial, final = 0.338572 2.89915e-07 Force max component initial, final = 0.285249 2.29759e-07 Final line search alpha, max atom move = 1 2.29759e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6133 | 0.6133 | 0.6133 | 0.0 | 88.20 Neigh | 0.0050743 | 0.0050743 | 0.0050743 | 0.0 | 0.73 Comm | 0.019315 | 0.019315 | 0.019315 | 0.0 | 2.78 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.10 Other | | 0.05688 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24954 ave 24954 max 24954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24954 Ave neighs/atom = 215.121 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11456 -515.78567 -515.78567 -99.666426 306.89797 -440.92174 -164.9755 -515.78567 0 11500 -515.78596 -515.78596 -1.285967 -2.895846 -3.5430933 2.5810382 -515.78596 0 11600 -515.78597 -515.78597 0.040979655 0.10992273 0.38769161 -0.37467538 -515.78597 0 11700 -515.78597 -515.78597 -0.0093081321 -0.0072013159 -0.0063412785 -0.014381802 -515.78597 0 11800 -515.78597 -515.78597 -6.6410142e-06 -7.364755e-06 -6.0328086e-06 -6.5254791e-06 -515.78597 0 11874 -515.78597 -515.78597 9.0343207e-09 1.2751806e-08 3.4555952e-09 1.0895561e-08 -515.78597 0 Loop time of 0.503241 on 1 procs for 418 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 = -515.785671948 -515.785968206 -515.785968206 Force two-norm initial, final = 0.451339 3.78835e-11 Force max component initial, final = 0.348279 1.00702e-11 Final line search alpha, max atom move = 1 1.00702e-11 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43843 | 0.43843 | 0.43843 | 0.0 | 87.12 Neigh | 0.0099907 | 0.0099907 | 0.0099907 | 0.0 | 1.99 Comm | 0.013984 | 0.013984 | 0.013984 | 0.0 | 2.78 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.08 Other | | 0.04036 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24962 ave 24962 max 24962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24962 Ave neighs/atom = 215.19 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 : 11874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11874 -515.83014 -515.83014 -88.754266 422.51606 -505.24782 -183.53104 -515.83014 0 11900 -515.83042 -515.83042 16.780278 16.238862 39.738737 -5.6367642 -515.83042 0 12000 -515.83045 -515.83045 -2.060826 -0.49406224 -7.5072786 1.818863 -515.83045 0 12100 -515.83045 -515.83045 -0.18007951 0.061917896 -0.55362095 -0.048535469 -515.83045 0 12200 -515.83045 -515.83045 0.11246779 0.40473142 -0.3253249 0.25799684 -515.83045 0 12300 -515.83045 -515.83045 0.0058736715 0.0096409707 0.0073052573 0.00067478649 -515.83045 0 12400 -515.83045 -515.83045 0.0016931212 0.00082762298 0.0024946766 0.0017570639 -515.83045 0 12500 -515.83045 -515.83045 3.8423757e-05 6.5781238e-05 5.0140279e-07 4.8988631e-05 -515.83045 0 12551 -515.83045 -515.83045 -1.5747912e-07 -7.0395689e-06 4.5879606e-06 1.979171e-06 -515.83045 0 Loop time of 0.856525 on 1 procs for 677 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 = -515.830135712 -515.830449081 -515.830449081 Force two-norm initial, final = 0.545478 6.89062e-09 Force max component initial, final = 0.39906 5.55846e-09 Final line search alpha, max atom move = 1 5.55846e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73688 | 0.73688 | 0.73688 | 0.0 | 86.03 Neigh | 0.026086 | 0.026086 | 0.026086 | 0.0 | 3.05 Comm | 0.023567 | 0.023567 | 0.023567 | 0.0 | 2.75 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.08 Other | | 0.06918 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24934 ave 24934 max 24934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24934 Ave neighs/atom = 214.948 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12551 -515.86684 -515.86684 -65.096653 512.29513 -549.88974 -157.69535 -515.86684 0 12600 -515.86709 -515.86709 -3.3192963 -0.22695052 3.4163202 -13.147259 -515.86709 0 12700 -515.8671 -515.8671 0.11956163 -0.055028069 -0.39441956 0.80813251 -515.8671 0 12800 -515.8671 -515.8671 -0.59902885 -0.80093002 -0.55821925 -0.43793729 -515.8671 0 12900 -515.8671 -515.8671 -0.11909868 -0.29254685 -0.2329794 0.1682302 -515.8671 0 13000 -515.8671 -515.8671 0.00080640742 0.0013434867 0.00056695241 0.00050878315 -515.8671 0 13100 -515.8671 -515.8671 -2.8905197e-08 -6.5860103e-07 1.0843105e-06 -5.1242502e-07 -515.8671 0 13174 -515.8671 -515.8671 -1.4875848e-09 1.349333e-08 -1.0654256e-08 -7.301828e-09 -515.8671 0 Loop time of 0.74573 on 1 procs for 623 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 = -515.866842248 -515.867100623 -515.867100623 Force two-norm initial, final = 0.609468 3.96351e-11 Force max component initial, final = 0.43429 1.06533e-11 Final line search alpha, max atom move = 1 1.06533e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65032 | 0.65032 | 0.65032 | 0.0 | 87.21 Neigh | 0.015282 | 0.015282 | 0.015282 | 0.0 | 2.05 Comm | 0.019752 | 0.019752 | 0.019752 | 0.0 | 2.65 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.08 Other | | 0.05967 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24928 ave 24928 max 24928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24928 Ave neighs/atom = 214.897 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 : 13174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13174 -515.88669 -515.88669 -31.558294 562.48189 -570.96625 -86.190523 -515.88669 0 13200 -515.88685 -515.88685 -1.4739955 -3.0006603 -1.6346086 0.21328257 -515.88685 0 13300 -515.88686 -515.88686 -2.4210006 0.82502445 -4.0218335 -4.0661928 -515.88686 0 13400 -515.88686 -515.88686 0.97498217 1.452 1.4611239 0.011822578 -515.88686 0 13500 -515.88686 -515.88686 -0.42757232 -0.30617761 -0.40157469 -0.57496465 -515.88686 0 13600 -515.88686 -515.88686 -0.16226083 -0.39443491 -0.16351665 0.07116907 -515.88686 0 13700 -515.88686 -515.88686 -0.0011989457 -0.0068180996 0.0072087222 -0.0039874595 -515.88686 0 13800 -515.88686 -515.88686 -0.00034885503 -0.00022099168 -0.00054701312 -0.0002785603 -515.88686 0 13900 -515.88686 -515.88686 2.2679517e-07 -5.7615802e-06 -7.6416159e-07 7.2061273e-06 -515.88686 0 14000 -515.88686 -515.88686 -4.8399933e-09 -2.959813e-08 3.1088517e-08 -1.6010366e-08 -515.88686 0 14029 -515.88686 -515.88686 4.045897e-09 4.7818056e-09 -7.1897519e-09 1.4545637e-08 -515.88686 0 Loop time of 0.998433 on 1 procs for 855 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 = -515.886685567 -515.886855978 -515.886855978 Force two-norm initial, final = 0.637434 1.58539e-11 Force max component initial, final = 0.450912 1.14873e-11 Final line search alpha, max atom move = 1 1.14873e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8826 | 0.8826 | 0.8826 | 0.0 | 88.40 Neigh | 0.0074334 | 0.0074334 | 0.0074334 | 0.0 | 0.74 Comm | 0.025756 | 0.025756 | 0.025756 | 0.0 | 2.58 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.08 Other | | 0.08162 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24930 ave 24930 max 24930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24930 Ave neighs/atom = 214.914 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14029 -515.88076 -515.88076 8.2778431 563.28711 -565.67506 27.221482 -515.88076 0 14100 -515.8809 -515.8809 0.69366648 0.031543593 2.1465209 -0.097065098 -515.8809 0 14200 -515.8809 -515.8809 -0.20836371 -0.63961783 0.27211677 -0.25759008 -515.8809 0 14300 -515.8809 -515.8809 -0.11297635 -0.26991817 0.037164919 -0.1061758 -515.8809 0 14400 -515.8809 -515.8809 -0.019728355 -0.021161409 -0.017187294 -0.020836361 -515.8809 0 14500 -515.8809 -515.8809 -2.1837359e-07 -5.6018634e-07 -2.0049008e-07 1.0555566e-07 -515.8809 0 14600 -515.8809 -515.8809 -1.3564323e-08 -2.1601176e-09 -1.1884965e-07 8.0316795e-08 -515.8809 0 14632 -515.8809 -515.8809 -6.098147e-09 -3.6219451e-09 -4.0958809e-09 -1.0576615e-08 -515.8809 0 Loop time of 0.690591 on 1 procs for 603 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 = -515.880763052 -515.88089734 -515.88089734 Force two-norm initial, final = 0.630975 1.6753e-11 Force max component initial, final = 0.446722 8.35246e-12 Final line search alpha, max atom move = 1 8.35246e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61396 | 0.61396 | 0.61396 | 0.0 | 88.90 Neigh | 0.002739 | 0.002739 | 0.002739 | 0.0 | 0.40 Comm | 0.017883 | 0.017883 | 0.017883 | 0.0 | 2.59 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.08 Other | | 0.05536 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24924 ave 24924 max 24924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24924 Ave neighs/atom = 214.862 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 : 14632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14632 -515.84149 -515.84149 51.144331 511.80996 -533.01 174.63304 -515.84149 0 14700 -515.84175 -515.84175 -0.90485393 0.18670987 -1.114643 -1.7866287 -515.84175 0 14800 -515.84175 -515.84175 -0.16991066 0.29937005 -0.44588456 -0.36321746 -515.84175 0 14900 -515.84175 -515.84175 -0.00050117502 0.00034150039 -0.0009035359 -0.00094148955 -515.84175 0 15000 -515.84175 -515.84175 -1.3152922e-06 -1.0396562e-06 1.3962705e-07 -3.0458476e-06 -515.84175 0 15043 -515.84175 -515.84175 6.7286251e-08 1.5346988e-07 -1.5996533e-08 6.4385402e-08 -515.84175 0 Loop time of 0.478358 on 1 procs for 411 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 = -515.841487633 -515.841750778 -515.841750778 Force two-norm initial, final = 0.602654 3.43078e-10 Force max component initial, final = 0.420928 1.21175e-10 Final line search alpha, max atom move = 1 1.21175e-10 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41491 | 0.41491 | 0.41491 | 0.0 | 86.74 Neigh | 0.012934 | 0.012934 | 0.012934 | 0.0 | 2.70 Comm | 0.012631 | 0.012631 | 0.012631 | 0.0 | 2.64 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.08 Other | | 0.03741 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24864 ave 24864 max 24864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24864 Ave neighs/atom = 214.345 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 : 15043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15043 -515.76367 -515.76367 94.880358 413.51917 -474.26063 345.38253 -515.76367 0 15100 -515.76431 -515.76431 3.0007157 -27.265957 13.409592 22.858512 -515.76431 0 15200 -515.76434 -515.76434 -1.3797943 -7.7716258 0.85541114 2.7768317 -515.76434 0 15300 -515.76434 -515.76434 -0.78492072 1.1947443 1.0345619 -4.5840684 -515.76434 0 15400 -515.76434 -515.76434 0.23254062 -0.67357608 0.10725362 1.2639443 -515.76434 0 15500 -515.76434 -515.76434 0.22356074 -0.042398138 0.42229916 0.29078121 -515.76434 0 15600 -515.76434 -515.76434 0.0034230978 0.010586747 -0.0041740721 0.0038566183 -515.76434 0 15700 -515.76434 -515.76434 0.0076573942 0.004941154 0.0068334691 0.011197559 -515.76434 0 15800 -515.76434 -515.76434 3.5225173e-06 -3.5936686e-05 -9.5119857e-05 0.0001416241 -515.76434 0 15821 -515.76434 -515.76434 2.1056904e-06 -1.4217836e-06 -2.5858828e-06 1.0324738e-05 -515.76434 0 Loop time of 0.978885 on 1 procs for 778 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 = -515.763671186 -515.764343057 -515.764343057 Force two-norm initial, final = 0.578542 1.00679e-08 Force max component initial, final = 0.374549 8.15353e-09 Final line search alpha, max atom move = 1 8.15353e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8243 | 0.8243 | 0.8243 | 0.0 | 84.21 Neigh | 0.048909 | 0.048909 | 0.048909 | 0.0 | 5.00 Comm | 0.027751 | 0.027751 | 0.027751 | 0.0 | 2.83 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.08 Other | | 0.07701 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24863 ave 24863 max 24863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24863 Ave neighs/atom = 214.336 Neighbor list builds = 92 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15821 -515.64541 -515.64541 138.86899 282.00118 -393.18189 527.78767 -515.64541 0 15900 -515.64682 -515.64682 5.5767124 11.695993 12.976996 -7.9428517 -515.64682 0 16000 -515.64686 -515.64686 1.092724 1.031302 1.0604193 1.1864507 -515.64686 0 16100 -515.64686 -515.64686 0.32560888 0.34564002 0.43725052 0.1939361 -515.64686 0 16200 -515.64686 -515.64686 0.0073686455 0.01331809 -0.01871839 0.027506236 -515.64686 0 16300 -515.64686 -515.64686 -0.00056047986 -0.00082713426 0.00015349575 -0.0010078011 -515.64686 0 16386 -515.64686 -515.64686 -1.3768485e-05 -8.1677494e-06 -1.3572868e-05 -1.9564837e-05 -515.64686 0 Loop time of 0.707488 on 1 procs for 565 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.645408379 -515.646856729 -515.646856729 Force two-norm initial, final = 0.591978 2.7195e-08 Force max component initial, final = 0.416859 1.54514e-08 Final line search alpha, max atom move = 1 1.54514e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60199 | 0.60199 | 0.60199 | 0.0 | 85.09 Neigh | 0.029612 | 0.029612 | 0.029612 | 0.0 | 4.19 Comm | 0.019711 | 0.019711 | 0.019711 | 0.0 | 2.79 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.08 Other | | 0.05553 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24893 ave 24893 max 24893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24893 Ave neighs/atom = 214.595 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16386 -515.48862 -515.48862 184.19096 137.19295 -295.75511 711.13504 -515.48862 0 16400 -515.49084 -515.49084 38.345769 28.821497 49.080842 37.134967 -515.49084 0 16500 -515.49124 -515.49124 1.6098787 5.4474782 8.5953513 -9.2131936 -515.49124 0 16600 -515.49125 -515.49125 -0.77460631 -0.99676551 -0.14717413 -1.1798793 -515.49125 0 16700 -515.49125 -515.49125 0.12689485 0.43465162 -0.11476026 0.060793183 -515.49125 0 16800 -515.49125 -515.49125 -0.029222439 0.19371254 -0.19533951 -0.086040348 -515.49125 0 16900 -515.49125 -515.49125 -0.13223632 -0.12257614 -0.061174769 -0.21295807 -515.49125 0 17000 -515.49125 -515.49125 -0.0075856015 -0.0073662627 0.0020015418 -0.017392084 -515.49125 0 17100 -515.49125 -515.49125 -0.0020637734 -0.0042401349 -0.00055802672 -0.0013931585 -515.49125 0 17200 -515.49125 -515.49125 -1.5533996e-06 7.4454119e-06 -1.955819e-07 -1.1910029e-05 -515.49125 0 17240 -515.49125 -515.49125 1.6176531e-09 -1.6410909e-09 -4.1940389e-09 1.0688089e-08 -515.49125 0 Loop time of 1.02568 on 1 procs for 854 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 = -515.488615708 -515.491246313 -515.491246313 Force two-norm initial, final = 0.660998 2.27635e-11 Force max component initial, final = 0.56175 8.44197e-12 Final line search alpha, max atom move = 1 8.44197e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88756 | 0.88756 | 0.88756 | 0.0 | 86.53 Neigh | 0.028624 | 0.028624 | 0.028624 | 0.0 | 2.79 Comm | 0.028184 | 0.028184 | 0.028184 | 0.0 | 2.75 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.08 Other | | 0.08033 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24900 ave 24900 max 24900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24900 Ave neighs/atom = 214.655 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17240 -515.29914 -515.29914 233.74025 2.7885023 -189.54273 887.97496 -515.29914 0 17300 -515.30327 -515.30327 -0.50912235 -3.9149496 7.9160158 -5.5284333 -515.30327 0 17400 -515.30334 -515.30334 0.1719942 -0.47421916 -0.82820255 1.8184043 -515.30334 0 17500 -515.30334 -515.30334 -0.80167288 -0.78432052 -1.2738034 -0.34689473 -515.30334 0 17600 -515.30334 -515.30334 0.67202118 0.57997642 0.7960781 0.64000902 -515.30334 0 17700 -515.30334 -515.30334 -0.012979425 0.059081788 -0.11055276 0.012532697 -515.30334 0 17800 -515.30334 -515.30334 0.0010185676 -0.0074828231 0.0072181962 0.0033203296 -515.30334 0 17900 -515.30334 -515.30334 0.00017382981 -0.0017538033 0.0020605414 0.00021475129 -515.30334 0 18000 -515.30334 -515.30334 3.6232384e-05 2.269968e-05 2.7846325e-05 5.8151146e-05 -515.30334 0 18055 -515.30334 -515.30334 9.3260377e-08 1.5584418e-07 1.3819031e-08 1.1011792e-07 -515.30334 0 Loop time of 1.04164 on 1 procs for 815 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 = -515.299141541 -515.303342599 -515.303342599 Force two-norm initial, final = 0.774053 3.71325e-10 Force max component initial, final = 0.701583 1.23179e-10 Final line search alpha, max atom move = 1 1.23179e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90283 | 0.90283 | 0.90283 | 0.0 | 86.67 Neigh | 0.025319 | 0.025319 | 0.025319 | 0.0 | 2.43 Comm | 0.027834 | 0.027834 | 0.027834 | 0.0 | 2.67 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.08 Other | | 0.08462 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24876 ave 24876 max 24876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24876 Ave neighs/atom = 214.448 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 : 18055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18055 -515.08647 -515.08647 292.79036 -96.057621 -82.602392 1057.0311 -515.08647 0 18100 -515.09237 -515.09237 49.275916 124.20789 87.189478 -63.56962 -515.09237 0 18200 -515.09258 -515.09258 4.9096568 10.026627 5.0597988 -0.35745559 -515.09258 0 18300 -515.09258 -515.09258 -0.014379134 -0.60271676 -1.5991963 2.1587757 -515.09258 0 18400 -515.09258 -515.09258 -1.3282185 0.023556691 -2.012855 -1.9953573 -515.09258 0 18500 -515.09258 -515.09258 0.033322707 0.025834673 -0.013855621 0.087989069 -515.09258 0 18600 -515.09258 -515.09258 0.0063961869 0.0047698893 0.0073331448 0.0070855266 -515.09258 0 18677 -515.09258 -515.09258 1.3398157e-05 0.00030346431 0.00013864851 -0.00040191835 -515.09258 0 Loop time of 0.765113 on 1 procs for 622 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.086466551 -515.092580773 -515.092580773 Force two-norm initial, final = 0.907387 4.17425e-07 Force max component initial, final = 0.835386 3.1761e-07 Final line search alpha, max atom move = 1 3.1761e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64119 | 0.64119 | 0.64119 | 0.0 | 83.80 Neigh | 0.043355 | 0.043355 | 0.043355 | 0.0 | 5.67 Comm | 0.021327 | 0.021327 | 0.021327 | 0.0 | 2.79 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.09 Other | | 0.05847 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24821 ave 24821 max 24821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24821 Ave neighs/atom = 213.974 Neighbor list builds = 81 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18677 -514.86314 -514.86314 366.90583 -136.72791 17.330222 1220.1152 -514.86314 0 18700 -514.87046 -514.87046 34.271732 32.534094 29.894953 40.38615 -514.87046 0 18800 -514.87143 -514.87143 -29.875556 -36.781117 -38.37464 -14.470912 -514.87143 0 18900 -514.87144 -514.87144 0.14888806 -1.6916128 0.28483867 1.8534384 -514.87144 0 19000 -514.87144 -514.87144 0.37981349 0.49037037 0.56581654 0.083253565 -514.87144 0 19100 -514.87144 -514.87144 -0.0023514367 0.063105063 -0.078551691 0.0083923185 -514.87144 0 19200 -514.87144 -514.87144 0.00014070739 -0.0022262262 0.001560715 0.0010876333 -514.87144 0 19300 -514.87144 -514.87144 -3.323669e-06 2.8655059e-06 -3.5860865e-05 2.3024352e-05 -514.87144 0 19400 -514.87144 -514.87144 1.2931171e-07 -3.5170974e-07 -7.8022017e-07 1.519865e-06 -514.87144 0 19480 -514.87144 -514.87144 1.0613404e-09 -4.3923088e-09 4.9811316e-09 2.5951983e-09 -514.87144 0 Loop time of 0.96847 on 1 procs for 803 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 = -514.863141372 -514.871442261 -514.871442261 Force two-norm initial, final = 1.04193 1.73761e-11 Force max component initial, final = 0.964642 4.3914e-12 Final line search alpha, max atom move = 1 4.3914e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82746 | 0.82746 | 0.82746 | 0.0 | 85.44 Neigh | 0.03851 | 0.03851 | 0.03851 | 0.0 | 3.98 Comm | 0.026816 | 0.026816 | 0.026816 | 0.0 | 2.77 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.08 Other | | 0.07474 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24809 ave 24809 max 24809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24809 Ave neighs/atom = 213.871 Neighbor list builds = 81 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19480 -514.64368 -514.64368 444.74335 -116.97757 101.03109 1350.1765 -514.64368 0 19500 -514.6524 -514.6524 78.734111 71.441236 89.541354 75.219741 -514.6524 0 19600 -514.65404 -514.65404 -6.9331993 -28.90655 21.047474 -12.940522 -514.65404 0 19700 -514.65408 -514.65408 -2.5285343 4.0601338 -5.0637074 -6.5820294 -514.65408 0 19800 -514.65408 -514.65408 -1.8886098 -0.550928 -0.92240311 -4.1924982 -514.65408 0 19900 -514.65408 -514.65408 -0.27679326 -1.2610459 -0.032398729 0.4630649 -514.65408 0 20000 -514.65408 -514.65408 -0.0082960921 -0.001634545 0.00051854305 -0.023772274 -514.65408 0 20100 -514.65408 -514.65408 -0.00070288659 -0.0011176806 -0.0010640706 7.3091401e-05 -514.65408 0 20164 -514.65408 -514.65408 -2.0320081e-05 -1.9409233e-05 -1.771922e-05 -2.383179e-05 -514.65408 0 Loop time of 0.870183 on 1 procs for 684 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 = -514.643679956 -514.654081215 -514.654081215 Force two-norm initial, final = 1.14762 3.43754e-08 Force max component initial, final = 1.06802 1.88515e-08 Final line search alpha, max atom move = 1 1.88515e-08 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71965 | 0.71965 | 0.71965 | 0.0 | 82.70 Neigh | 0.058641 | 0.058641 | 0.058641 | 0.0 | 6.74 Comm | 0.02494 | 0.02494 | 0.02494 | 0.0 | 2.87 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.08 Other | | 0.06612 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24770 ave 24770 max 24770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24770 Ave neighs/atom = 213.534 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20164 -514.44208 -514.44208 505.63696 -52.357786 159.37585 1409.8928 -514.44208 0 20200 -514.45266 -514.45266 84.504424 -162.38032 239.25019 176.6434 -514.45266 0 20300 -514.45389 -514.45389 -8.9129142 -14.367985 -11.250734 -1.1200235 -514.45389 0 20400 -514.45391 -514.45391 1.1416968 5.3731486 -1.9872736 0.039215436 -514.45391 0 20500 -514.45391 -514.45391 -0.10647264 -0.95214715 -0.017288844 0.65001808 -514.45391 0 20600 -514.45391 -514.45391 -0.00013868716 -0.003269753 0.0024198929 0.00043379868 -514.45391 0 20700 -514.45391 -514.45391 -1.0288082e-05 -3.587358e-06 -1.1874077e-05 -1.5402813e-05 -514.45391 0 20800 -514.45391 -514.45391 -2.579335e-07 -3.7676815e-06 4.6515754e-06 -1.6576944e-06 -514.45391 0 20900 -514.45391 -514.45391 1.3909525e-08 2.0279973e-09 1.7973601e-08 2.1726977e-08 -514.45391 0 20901 -514.45391 -514.45391 -1.1226285e-08 -1.9582766e-08 -9.6276703e-09 -4.468419e-09 -514.45391 0 Loop time of 0.924245 on 1 procs for 737 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 = -514.442083365 -514.453909005 -514.453909005 Force two-norm initial, final = 1.19464 2.24565e-11 Force max component initial, final = 1.11601 1.55157e-11 Final line search alpha, max atom move = 1 1.55157e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76409 | 0.76409 | 0.76409 | 0.0 | 82.67 Neigh | 0.062383 | 0.062383 | 0.062383 | 0.0 | 6.75 Comm | 0.026486 | 0.026486 | 0.026486 | 0.0 | 2.87 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.08 Other | | 0.07038 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24714 ave 24714 max 24714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24714 Ave neighs/atom = 213.052 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20901 -514.26923 -514.26923 539.74419 41.299934 189.44027 1388.4924 -514.26923 0 21000 -514.2812 -514.2812 10.639706 15.525854 56.667658 -40.274393 -514.2812 0 21100 -514.28137 -514.28137 -2.5647587 -5.0330184 -0.19973443 -2.4615232 -514.28137 0 21200 -514.28137 -514.28137 -2.3346598 -2.9591332 -4.39025 0.34540376 -514.28137 0 21300 -514.28138 -514.28138 -3.0977514 -5.0406948 -4.0583487 -0.19421068 -514.28138 0 21400 -514.28138 -514.28138 -0.030874141 0.051663003 -0.28070872 0.13642329 -514.28138 0 21500 -514.28138 -514.28138 0.014142886 0.025344888 0.018350275 -0.0012665063 -514.28138 0 21600 -514.28138 -514.28138 -0.00035925162 0.00054801874 -0.0047557701 0.0031299965 -514.28138 0 21700 -514.28138 -514.28138 3.8720151e-08 -3.1626493e-08 1.0290179e-07 4.4885151e-08 -514.28138 0 21795 -514.28138 -514.28138 7.48648e-08 -1.5759502e-08 2.2944235e-08 2.1740967e-07 -514.28138 0 Loop time of 1.09549 on 1 procs for 894 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 = -514.269232172 -514.281375246 -514.281375246 Force two-norm initial, final = 1.17611 1.75268e-10 Force max component initial, final = 1.09998 1.72255e-10 Final line search alpha, max atom move = 1 1.72255e-10 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92138 | 0.92138 | 0.92138 | 0.0 | 84.11 Neigh | 0.057023 | 0.057023 | 0.057023 | 0.0 | 5.21 Comm | 0.030753 | 0.030753 | 0.030753 | 0.0 | 2.81 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.08 Other | | 0.08533 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24722 ave 24722 max 24722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24722 Ave neighs/atom = 213.121 Neighbor list builds = 105 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21795 -514.1315 -514.1315 547.55736 152.14136 198.59702 1291.9337 -514.1315 0 21800 -514.13695 -514.13695 -486.62416 -418.07295 -418.35628 -623.44325 -514.13695 0 21900 -514.14268 -514.14268 -9.6664682 1.7500325 -19.696457 -11.05298 -514.14268 0 22000 -514.14275 -514.14275 3.3213687 -3.8029544 15.63325 -1.8661898 -514.14275 0 22100 -514.14275 -514.14275 3.2744957 6.3833092 -0.20457067 3.6447485 -514.14275 0 22200 -514.14276 -514.14276 0.33867364 -0.96115481 0.7115761 1.2655996 -514.14276 0 22300 -514.14276 -514.14276 0.0073013986 0.014730844 0.015804406 -0.0086310539 -514.14276 0 22400 -514.14276 -514.14276 0.00036527657 0.00077934664 0.00065451833 -0.00033803527 -514.14276 0 22500 -514.14276 -514.14276 6.5802669e-07 9.4571593e-06 -1.9302948e-05 1.1819869e-05 -514.14276 0 22600 -514.14276 -514.14276 -8.7470193e-07 -8.3349217e-07 -7.9242674e-07 -9.9818689e-07 -514.14276 0 22667 -514.14276 -514.14276 -1.0850698e-08 -3.7511475e-08 -2.6389084e-08 3.1348465e-08 -514.14276 0 Loop time of 1.09009 on 1 procs for 872 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 = -514.131499336 -514.142757528 -514.142757528 Force two-norm initial, final = 1.1005 4.44544e-11 Force max component initial, final = 1.02444 2.97739e-11 Final line search alpha, max atom move = 1 2.97739e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90839 | 0.90839 | 0.90839 | 0.0 | 83.33 Neigh | 0.06542 | 0.06542 | 0.06542 | 0.0 | 6.00 Comm | 0.030859 | 0.030859 | 0.030859 | 0.0 | 2.83 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.08 Other | | 0.0844 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24722 ave 24722 max 24722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24722 Ave neighs/atom = 213.121 Neighbor list builds = 123 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22667 -514.03072 -514.03072 530.25711 260.48957 194.58237 1135.6994 -514.03072 0 22700 -514.03842 -514.03842 -51.057972 -94.914871 -38.035647 -20.223398 -514.03842 0 22800 -514.04006 -514.04006 7.9320799 16.379011 16.235523 -8.8182938 -514.04006 0 22900 -514.04007 -514.04007 9.5954665 -0.71546096 15.386755 14.115105 -514.04007 0 23000 -514.04007 -514.04007 0.05002038 0.3280805 -0.037494597 -0.14052476 -514.04007 0 23100 -514.04007 -514.04007 -0.00081913117 -0.00065947735 0.00094110972 -0.0027390259 -514.04007 0 23200 -514.04007 -514.04007 -4.6746748e-05 -5.8962546e-05 -2.7560087e-05 -5.3717612e-05 -514.04007 0 23230 -514.04007 -514.04007 0.00058411738 0.0005374762 0.00051638008 0.00069849587 -514.04007 0 Loop time of 0.721527 on 1 procs for 563 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 = -514.030716609 -514.040070704 -514.040070704 Force two-norm initial, final = 0.983768 8.13534e-07 Force max component initial, final = 0.901451 5.5453e-07 Final line search alpha, max atom move = 1 5.5453e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58584 | 0.58584 | 0.58584 | 0.0 | 81.19 Neigh | 0.058061 | 0.058061 | 0.058061 | 0.0 | 8.05 Comm | 0.02135 | 0.02135 | 0.02135 | 0.0 | 2.96 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.08 Other | | 0.05552 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24684 ave 24684 max 24684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24684 Ave neighs/atom = 212.793 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23230 -513.96441 -513.96441 467.7023 313.57506 168.7993 920.73254 -513.96441 0 23300 -513.97084 -513.97084 -26.711955 -60.485819 -3.1233728 -16.526672 -513.97084 0 23400 -513.97092 -513.97092 33.414942 1.9058145 21.907461 76.43155 -513.97092 0 23500 -513.97094 -513.97094 2.108141 0.50250245 2.6406054 3.181315 -513.97094 0 23600 -513.97094 -513.97094 -0.071040509 0.048312387 -0.020060575 -0.24137334 -513.97094 0 23700 -513.97094 -513.97094 -0.70072617 -0.57002636 -0.88916984 -0.6429823 -513.97094 0 23800 -513.97094 -513.97094 0.043179253 0.045075135 0.054401816 0.030060809 -513.97094 0 23900 -513.97094 -513.97094 -0.03300896 -0.076437383 -0.019152543 -0.0034369553 -513.97094 0 24000 -513.97094 -513.97094 -9.4814674e-05 -0.00016408059 9.9896584e-05 -0.00022026002 -513.97094 0 24078 -513.97094 -513.97094 -8.2596438e-07 -9.0882261e-06 -2.2763255e-05 2.9373588e-05 -513.97094 0 Loop time of 1.05945 on 1 procs for 848 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 = -513.964406232 -513.970943006 -513.970943006 Force two-norm initial, final = 0.818305 3.05778e-08 Force max component initial, final = 0.731556 2.33425e-08 Final line search alpha, max atom move = 1 2.33425e-08 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87741 | 0.87741 | 0.87741 | 0.0 | 82.82 Neigh | 0.069664 | 0.069664 | 0.069664 | 0.0 | 6.58 Comm | 0.030745 | 0.030745 | 0.030745 | 0.0 | 2.90 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.08 Other | | 0.08066 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24684 ave 24684 max 24684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24684 Ave neighs/atom = 212.793 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24078 -513.92615 -513.92615 354.21159 286.66355 122.07367 653.89754 -513.92615 0 24100 -513.92874 -513.92874 14.739504 -6.3225121 75.207366 -24.666341 -513.92874 0 24200 -513.92959 -513.92959 6.8241079 47.334467 -38.280779 11.418635 -513.92959 0 24300 -513.92961 -513.92961 1.3783683 1.8677707 2.5568942 -0.28956017 -513.92961 0 24400 -513.92961 -513.92961 0.97313111 0.836191 1.5934592 0.48974317 -513.92961 0 24500 -513.92961 -513.92961 -0.5471304 -0.48666708 -0.71333549 -0.44138863 -513.92961 0 24600 -513.92961 -513.92961 0.015699762 0.017018612 0.017707854 0.01237282 -513.92961 0 24672 -513.92961 -513.92961 0.0031320749 0.0040204924 0.0030366843 0.002339048 -513.92961 0 Loop time of 0.736375 on 1 procs for 594 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.926154807 -513.929613633 -513.929613633 Force two-norm initial, final = 0.598179 4.53786e-06 Force max component initial, final = 0.520011 3.19911e-06 Final line search alpha, max atom move = 1 3.19911e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61015 | 0.61015 | 0.61015 | 0.0 | 82.86 Neigh | 0.047599 | 0.047599 | 0.047599 | 0.0 | 6.46 Comm | 0.021907 | 0.021907 | 0.021907 | 0.0 | 2.97 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.07 Other | | 0.05604 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24660 ave 24660 max 24660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24660 Ave neighs/atom = 212.586 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24672 -513.90872 -513.90872 200.72243 184.23633 62.401617 355.52935 -513.90872 0 24700 -513.90958 -513.90958 -7.4953767 -10.391329 -11.131707 -0.96309473 -513.90958 0 24800 -513.9098 -513.9098 2.95657 1.7892121 7.7478006 -0.66730256 -513.9098 0 24900 -513.90981 -513.90981 2.2232706 2.8661185 2.3684691 1.4352243 -513.90981 0 25000 -513.90981 -513.90981 0.069692796 0.23303721 0.032472062 -0.056430881 -513.90981 0 25100 -513.90981 -513.90981 0.0019503546 -0.0043891862 -0.0055230009 0.015763251 -513.90981 0 25200 -513.90981 -513.90981 0.00010479099 -0.0018355394 0.0025951384 -0.00044522608 -513.90981 0 25300 -513.90981 -513.90981 -3.4504108e-06 -2.8221584e-06 -9.0488715e-06 1.5197974e-06 -513.90981 0 25358 -513.90981 -513.90981 -1.3104658e-06 -2.0073227e-06 -4.7073441e-07 -1.4533402e-06 -513.90981 0 Loop time of 0.876302 on 1 procs for 686 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 = -513.908723094 -513.909810134 -513.909810134 Force two-norm initial, final = 0.334149 3.47191e-09 Force max component initial, final = 0.282925 1.59789e-09 Final line search alpha, max atom move = 1 1.59789e-09 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73899 | 0.73899 | 0.73899 | 0.0 | 84.33 Neigh | 0.040656 | 0.040656 | 0.040656 | 0.0 | 4.64 Comm | 0.024876 | 0.024876 | 0.024876 | 0.0 | 2.84 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.08 Other | | 0.07089 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24634 ave 24634 max 24634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24634 Ave neighs/atom = 212.362 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25358 -513.90733 -513.90733 26.039247 35.898809 -3.0710156 45.289946 -513.90733 0 25400 -513.90739 -513.90739 15.293414 8.5925986 19.646607 17.641038 -513.90739 0 25500 -513.9074 -513.9074 2.2211844 2.7016769 3.2832589 0.67861726 -513.9074 0 25600 -513.90741 -513.90741 -0.012636874 0.25728881 -0.015936644 -0.27926279 -513.90741 0 25700 -513.90741 -513.90741 0.0408763 0.069537004 0.050056792 0.0030351035 -513.90741 0 25800 -513.90741 -513.90741 -0.00072014923 -0.00081477121 -0.00047380136 -0.00087187513 -513.90741 0 25900 -513.90741 -513.90741 -3.2870445e-08 -1.1993654e-08 1.335955e-07 -2.2021318e-07 -513.90741 0 25944 -513.90741 -513.90741 9.3284051e-09 1.0678655e-08 9.7230135e-09 7.583547e-09 -513.90741 0 Loop time of 0.667171 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 = -513.907332725 -513.907407781 -513.907407781 Force two-norm initial, final = 0.0514145 1.65961e-11 Force max component initial, final = 0.0360547 8.50143e-12 Final line search alpha, max atom move = 1 8.50143e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57908 | 0.57908 | 0.57908 | 0.0 | 86.80 Neigh | 0.015494 | 0.015494 | 0.015494 | 0.0 | 2.32 Comm | 0.0182 | 0.0182 | 0.0182 | 0.0 | 2.73 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.08 Other | | 0.05371 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24634 ave 24634 max 24634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24634 Ave neighs/atom = 212.362 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25944 -513.92118 -513.92118 -151.48709 -121.50495 -69.308366 -263.64796 -513.92118 0 26000 -513.92175 -513.92175 -5.3246977 -4.0506516 -3.7601085 -8.1633331 -513.92175 0 26100 -513.92181 -513.92181 -6.0136861 1.5357521 -1.7458917 -17.830919 -513.92181 0 26200 -513.92182 -513.92182 0.15196015 0.14791566 -0.04413242 0.35209722 -513.92182 0 26300 -513.92182 -513.92182 -0.0010567128 -0.0010229638 -0.0011614445 -0.00098572998 -513.92182 0 26400 -513.92182 -513.92182 -8.9341624e-06 -0.00010488519 9.403775e-05 -1.5955046e-05 -513.92182 0 26428 -513.92182 -513.92182 5.5083518e-07 4.9037865e-07 7.2828762e-07 4.3383925e-07 -513.92182 0 Loop time of 0.585165 on 1 procs for 484 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 = -513.921181286 -513.921815326 -513.921815326 Force two-norm initial, final = 0.246329 1.18919e-09 Force max component initial, final = 0.209897 5.79652e-10 Final line search alpha, max atom move = 1 5.79652e-10 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4861 | 0.4861 | 0.4861 | 0.0 | 83.07 Neigh | 0.035266 | 0.035266 | 0.035266 | 0.0 | 6.03 Comm | 0.016936 | 0.016936 | 0.016936 | 0.0 | 2.89 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.08 Other | | 0.04631 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24650 ave 24650 max 24650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24650 Ave neighs/atom = 212.5 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26428 -513.95351 -513.95351 -315.21414 -251.33968 -132.31854 -561.98419 -513.95351 0 26500 -513.95596 -513.95596 -8.5926708 -4.5452134 -22.850489 1.6176899 -513.95596 0 26600 -513.95616 -513.95616 7.4027156 20.129596 1.8051076 0.27344293 -513.95616 0 26700 -513.95617 -513.95617 3.7056224 1.8769396 1.0270487 8.212879 -513.95617 0 26800 -513.95617 -513.95617 2.4099874 -5.963347 5.222064 7.971245 -513.95617 0 26900 -513.95617 -513.95617 0.12741154 0.018788511 0.21822624 0.14521987 -513.95617 0 27000 -513.95617 -513.95617 0.0023224085 -0.0037040241 0.0086870866 0.001984163 -513.95617 0 27100 -513.95617 -513.95617 -1.396532e-05 8.9355261e-05 -6.508154e-05 -6.6169682e-05 -513.95617 0 27200 -513.95617 -513.95617 -1.6479893e-07 8.3985339e-07 -7.9527448e-07 -5.3897569e-07 -513.95617 0 27300 -513.95617 -513.95617 -4.7901819e-08 -9.089958e-08 -4.5251263e-08 -7.5546148e-09 -513.95617 0 27317 -513.95617 -513.95617 3.5147666e-08 4.743971e-08 2.2876787e-08 3.51265e-08 -513.95617 0 Loop time of 1.09477 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 = -513.953506333 -513.956168622 -513.956168622 Force two-norm initial, final = 0.518884 5.4792e-11 Force max component initial, final = 0.447283 3.77378e-11 Final line search alpha, max atom move = 1 3.77378e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91553 | 0.91553 | 0.91553 | 0.0 | 83.63 Neigh | 0.059616 | 0.059616 | 0.059616 | 0.0 | 5.45 Comm | 0.031674 | 0.031674 | 0.031674 | 0.0 | 2.89 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.08 Other | | 0.0869 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24698 ave 24698 max 24698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24698 Ave neighs/atom = 212.914 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27317 -514.01068 -514.01068 -449.64604 -322.31099 -187.20455 -839.42259 -514.01068 0 27400 -514.01618 -514.01618 -29.081793 -4.6682697 -2.1864091 -80.390701 -514.01618 0 27500 -514.01638 -514.01638 -2.1715619 -1.4737098 -2.1948916 -2.8460841 -514.01638 0 27600 -514.01639 -514.01639 -1.5434998 -3.0989428 0.044234541 -1.5757912 -514.01639 0 27700 -514.01639 -514.01639 0.23258614 0.18691627 0.29127514 0.21956701 -514.01639 0 27800 -514.01639 -514.01639 -0.0012483321 -0.00098428671 0.0023693187 -0.0051300283 -514.01639 0 27900 -514.01639 -514.01639 -0.0038247284 -0.0049806153 -0.0033131236 -0.0031804465 -514.01639 0 28000 -514.01639 -514.01639 -1.582188e-05 0.00023277177 -0.00040771558 0.00012747817 -514.01639 0 28100 -514.01639 -514.01639 -5.2653609e-08 -4.640503e-08 -4.4550696e-08 -6.7005101e-08 -514.01639 0 28200 -514.01639 -514.01639 1.5114592e-08 5.4396254e-08 1.3597619e-07 -1.4502867e-07 -514.01639 0 28300 -514.01639 -514.01639 1.8889015e-09 -2.2995681e-10 -1.7882579e-09 7.6849192e-09 -514.01639 0 28310 -514.01639 -514.01639 2.0363196e-09 -1.7088976e-10 3.0051436e-09 3.2747048e-09 -514.01639 0 Loop time of 1.17621 on 1 procs for 993 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 = -514.010676114 -514.016390953 -514.016390953 Force two-norm initial, final = 0.758268 4.16046e-12 Force max component initial, final = 0.667697 2.60434e-12 Final line search alpha, max atom move = 1 2.60434e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0075 | 1.0075 | 1.0075 | 0.0 | 85.66 Neigh | 0.039321 | 0.039321 | 0.039321 | 0.0 | 3.34 Comm | 0.032839 | 0.032839 | 0.032839 | 0.0 | 2.79 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.08 Other | | 0.09537 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24738 ave 24738 max 24738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24738 Ave neighs/atom = 213.259 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28310 -514.10005 -514.10005 -548.48318 -325.74538 -226.87661 -1092.8276 -514.10005 0 28400 -514.10879 -514.10879 11.733843 21.943963 -32.602475 45.86004 -514.10879 0 28500 -514.10916 -514.10916 -0.74927722 -1.2829341 0.86015239 -1.8250499 -514.10916 0 28600 -514.10917 -514.10917 -0.20807147 -0.10446861 0.14068771 -0.66043353 -514.10917 0 28700 -514.10917 -514.10917 -3.536731e-05 -0.035704152 -0.037572786 0.073170836 -514.10917 0 28800 -514.10917 -514.10917 -2.752397e-06 -1.7562979e-05 2.0701225e-05 -1.1395437e-05 -514.10917 0 28900 -514.10917 -514.10917 1.9668233e-07 -7.8147634e-06 1.1007156e-05 -2.6023458e-06 -514.10917 0 28935 -514.10917 -514.10917 6.7469632e-07 8.6308984e-07 6.9774457e-07 4.6325453e-07 -514.10917 0 Loop time of 0.757205 on 1 procs for 625 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 = -514.100051766 -514.109169635 -514.109169635 Force two-norm initial, final = 0.962352 1.43004e-09 Force max component initial, final = 0.868521 6.85297e-10 Final line search alpha, max atom move = 1 6.85297e-10 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63159 | 0.63159 | 0.63159 | 0.0 | 83.41 Neigh | 0.043377 | 0.043377 | 0.043377 | 0.0 | 5.73 Comm | 0.021959 | 0.021959 | 0.021959 | 0.0 | 2.90 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.08 Other | | 0.05956 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24752 ave 24752 max 24752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24752 Ave neighs/atom = 213.379 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28935 -514.22742 -514.22742 -611.29573 -267.01143 -242.94745 -1323.9283 -514.22742 0 29000 -514.23904 -514.23904 2.474203 52.949302 -66.90083 21.374137 -514.23904 0 29100 -514.23956 -514.23956 10.127786 19.723104 19.14945 -8.4891958 -514.23956 0 29200 -514.23958 -514.23958 9.6357611 15.301643 8.9968497 4.6087904 -514.23958 0 29300 -514.23958 -514.23958 1.5148416 0.55376765 2.0736294 1.9171276 -514.23958 0 29400 -514.23958 -514.23958 0.14702307 0.11554343 0.1415119 0.18401388 -514.23958 0 29500 -514.23958 -514.23958 0.097594489 0.16746164 0.18237073 -0.057048899 -514.23958 0 29600 -514.23958 -514.23958 0.0051529815 -0.0063888513 0.0090610579 0.012786738 -514.23958 0 29700 -514.23958 -514.23958 -5.1590734e-05 -9.5551802e-05 -0.00013232122 7.3100817e-05 -514.23958 0 29800 -514.23958 -514.23958 -1.5208607e-08 5.5600728e-07 -7.5333288e-07 1.5169978e-07 -514.23958 0 29875 -514.23958 -514.23958 -2.853811e-09 1.9009882e-08 -3.9091735e-08 1.152042e-08 -514.23958 0 Loop time of 1.11973 on 1 procs for 940 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 = -514.227415667 -514.239578747 -514.239578747 Force two-norm initial, final = 1.13783 4.32875e-11 Force max component initial, final = 1.05112 3.10072e-11 Final line search alpha, max atom move = 1 3.10072e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94018 | 0.94018 | 0.94018 | 0.0 | 83.97 Neigh | 0.057646 | 0.057646 | 0.057646 | 0.0 | 5.15 Comm | 0.032137 | 0.032137 | 0.032137 | 0.0 | 2.87 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.09 Other | | 0.08863 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24764 ave 24764 max 24764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24764 Ave neighs/atom = 213.483 Neighbor list builds = 115 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29875 -514.39481 -514.39481 -640.55484 -172.28772 -236.69294 -1512.6839 -514.39481 0 29900 -514.40637 -514.40637 -219.66736 -187.76694 -134.05266 -337.18249 -514.40637 0 30000 -514.40874 -514.40874 55.270808 22.979696 34.174202 108.65853 -514.40874 0 30100 -514.40891 -514.40891 0.1443653 2.5140103 -2.1238983 0.042983814 -514.40891 0 30200 -514.40891 -514.40891 -1.3596349 5.0882326 -1.3511662 -7.815971 -514.40891 0 30300 -514.40891 -514.40891 0.029627278 -0.015941606 0.062766781 0.042056661 -514.40891 0 30400 -514.40891 -514.40891 -0.00025759955 0.00012602548 -0.00088503378 -1.3790353e-05 -514.40891 0 30500 -514.40891 -514.40891 -3.0012882e-05 -2.2993679e-05 -3.672499e-06 -6.3372469e-05 -514.40891 0 30600 -514.40891 -514.40891 -2.5078472e-05 -5.2601231e-05 5.4838262e-07 -2.3182568e-05 -514.40891 0 30700 -514.40891 -514.40891 -1.4816825e-08 2.4060681e-08 2.0781058e-08 -8.9292213e-08 -514.40891 0 30723 -514.40891 -514.40891 -3.5881076e-08 -3.7577609e-08 -4.5774524e-08 -2.4291094e-08 -514.40891 0 Loop time of 1.03718 on 1 procs for 848 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 = -514.394813059 -514.408913518 -514.408913518 Force two-norm initial, final = 1.27858 5.17732e-11 Force max component initial, final = 1.19967 3.62704e-11 Final line search alpha, max atom move = 1 3.62704e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84143 | 0.84143 | 0.84143 | 0.0 | 81.13 Neigh | 0.084424 | 0.084424 | 0.084424 | 0.0 | 8.14 Comm | 0.031099 | 0.031099 | 0.031099 | 0.0 | 3.00 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.08 Other | | 0.0792 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24792 ave 24792 max 24792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24792 Ave neighs/atom = 213.724 Neighbor list builds = 164 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30723 -514.59899 -514.59899 -638.12214 -74.247486 -210.98387 -1629.1351 -514.59899 0 30800 -514.6128 -514.6128 -3.7213251 -5.1223225 -2.9370812 -3.1045717 -514.6128 0 30900 -514.6134 -514.6134 -7.8296606 -6.4408285 1.6249334 -18.673087 -514.6134 0 31000 -514.61342 -514.61342 -2.6100403 -4.1021182 -0.35495377 -3.373049 -514.61342 0 31100 -514.61343 -514.61343 0.12961473 -0.16497689 -0.025238634 0.57905973 -514.61343 0 31200 -514.61343 -514.61343 0.80201194 0.42130149 1.6488057 0.33592864 -514.61343 0 31300 -514.61343 -514.61343 0.051547684 -0.015190304 0.22360334 -0.053769984 -514.61343 0 31400 -514.61343 -514.61343 0.11853862 0.12327677 0.15096345 0.081375618 -514.61343 0 31500 -514.61343 -514.61343 -0.0056940031 -0.0085529197 -0.0078489035 -0.00068018597 -514.61343 0 31600 -514.61343 -514.61343 -6.7745682e-07 9.0349328e-07 -2.3866563e-06 -5.4920743e-07 -514.61343 0 31700 -514.61343 -514.61343 -1.0533518e-08 6.177366e-09 -1.9190451e-08 -1.858747e-08 -514.61343 0 31725 -514.61343 -514.61343 6.6156893e-09 4.3732887e-09 9.5080383e-09 5.965741e-09 -514.61343 0 Loop time of 1.2209 on 1 procs for 1002 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 = -514.598988602 -514.613426251 -514.613426251 Force two-norm initial, final = 1.36524 1.24063e-11 Force max component initial, final = 1.29066 7.52678e-12 Final line search alpha, max atom move = 1 7.52678e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0114 | 1.0114 | 1.0114 | 0.0 | 82.84 Neigh | 0.073855 | 0.073855 | 0.073855 | 0.0 | 6.05 Comm | 0.035529 | 0.035529 | 0.035529 | 0.0 | 2.91 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.08 Other | | 0.09891 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24797 ave 24797 max 24797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24797 Ave neighs/atom = 213.767 Neighbor list builds = 138 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31725 -514.8307 -514.8307 -596.00486 17.540872 -157.65091 -1647.9045 -514.8307 0 31800 -514.84348 -514.84348 83.100045 -0.77500906 99.353656 150.72149 -514.84348 0 31900 -514.84382 -514.84382 -3.6563674 0.16531247 -5.3862712 -5.7481433 -514.84382 0 32000 -514.84385 -514.84385 1.8137819 5.3148137 -4.132718 4.2592499 -514.84385 0 32100 -514.84385 -514.84385 -0.13521671 -0.50004535 0.12369329 -0.029298076 -514.84385 0 32200 -514.84385 -514.84385 -0.012673117 0.031167454 0.050018516 -0.11920532 -514.84385 0 32300 -514.84385 -514.84385 -0.0016824714 0.0062900652 -0.0046218888 -0.0067155906 -514.84385 0 32400 -514.84385 -514.84385 -1.8385831e-06 3.2413535e-05 -6.5582405e-07 -3.727346e-05 -514.84385 0 32500 -514.84385 -514.84385 -1.2099888e-08 4.3332674e-07 -4.6423814e-07 -5.3882644e-09 -514.84385 0 32552 -514.84385 -514.84385 -7.119369e-08 -1.488233e-07 -4.9359939e-08 -1.5397832e-08 -514.84385 0 Loop time of 1.02573 on 1 procs for 827 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 = -514.830696512 -514.84384821 -514.84384821 Force two-norm initial, final = 1.37545 1.26985e-10 Force max component initial, final = 1.30429 1.17679e-10 Final line search alpha, max atom move = 1 1.17679e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86172 | 0.86172 | 0.86172 | 0.0 | 84.01 Neigh | 0.046501 | 0.046501 | 0.046501 | 0.0 | 4.53 Comm | 0.029955 | 0.029955 | 0.029955 | 0.0 | 2.92 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.0015333 | 0.0015333 | 0.0015333 | 0.0 | 0.15 Other | | 0.08585 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 91 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32552 -515.07574 -515.07574 -520.33575 82.824509 -76.062266 -1567.7695 -515.07574 0 32600 -515.0855 -515.0855 38.290254 16.753379 184.20349 -86.086107 -515.0855 0 32700 -515.0865 -515.0865 1.3552909 3.8565322 -3.5897747 3.7991152 -515.0865 0 32800 -515.08653 -515.08653 -7.8221529 -8.8331166 -3.5614807 -11.071861 -515.08653 0 32900 -515.08653 -515.08653 -0.85542541 -1.1917676 0.20286267 -1.5773713 -515.08653 0 33000 -515.08653 -515.08653 -0.038568368 0.34267188 -0.43627287 -0.02210411 -515.08653 0 33100 -515.08653 -515.08653 0.012679653 0.011927964 0.058205777 -0.032094784 -515.08653 0 33200 -515.08653 -515.08653 -0.00071468339 -0.019177274 0.010298866 0.006734358 -515.08653 0 33300 -515.08653 -515.08653 0.0033304018 -0.0066777889 0.02243958 -0.0057705855 -515.08653 0 33400 -515.08653 -515.08653 8.3515382e-07 -2.3014184e-06 -1.1700144e-05 1.6507024e-05 -515.08653 0 33488 -515.08653 -515.08653 -4.7233976e-07 -4.365759e-07 -5.4693979e-07 -4.3350359e-07 -515.08653 0 Loop time of 1.1297 on 1 procs for 936 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 = -515.075737358 -515.08653244 -515.08653244 Force two-norm initial, final = 1.30742 6.66787e-10 Force max component initial, final = 1.2399 4.32346e-10 Final line search alpha, max atom move = 1 4.32346e-10 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95358 | 0.95358 | 0.95358 | 0.0 | 84.41 Neigh | 0.051254 | 0.051254 | 0.051254 | 0.0 | 4.54 Comm | 0.032007 | 0.032007 | 0.032007 | 0.0 | 2.83 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.09 Other | | 0.09172 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 94 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33488 -515.31775 -515.31775 -425.34607 101.6312 28.010526 -1405.6799 -515.31775 0 33500 -515.32411 -515.32411 318.24777 395.72365 346.14692 212.87273 -515.32411 0 33600 -515.3258 -515.3258 -9.1770232 -10.416502 1.9723147 -19.086882 -515.3258 0 33700 -515.32581 -515.32581 -1.4553838 -1.1774472 -1.5264381 -1.6622661 -515.32581 0 33800 -515.32581 -515.32581 0.13351746 0.20040851 -0.14988068 0.35002457 -515.32581 0 33900 -515.32581 -515.32581 -0.0094539027 0.00027475076 -0.010427554 -0.018208905 -515.32581 0 34000 -515.32581 -515.32581 0.00015414153 0.00010973396 0.00047652954 -0.0001238389 -515.32581 0 34044 -515.32581 -515.32581 -9.6481466e-05 -0.00011905444 -8.2491957e-05 -8.7897996e-05 -515.32581 0 Loop time of 0.678811 on 1 procs for 556 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 = -515.317752758 -515.325806977 -515.325806977 Force two-norm initial, final = 1.17447 1.73421e-07 Force max component initial, final = 1.11104 9.40411e-08 Final line search alpha, max atom move = 1 9.40411e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56085 | 0.56085 | 0.56085 | 0.0 | 82.62 Neigh | 0.043393 | 0.043393 | 0.043393 | 0.0 | 6.39 Comm | 0.020813 | 0.020813 | 0.020813 | 0.0 | 3.07 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.08 Other | | 0.05311 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34044 -515.541 -515.541 -325.51212 64.572699 145.3941 -1186.5032 -515.541 0 34100 -515.5462 -515.5462 35.499091 -15.55053 69.36891 52.678894 -515.5462 0 34200 -515.54645 -515.54645 -24.132311 -28.597936 8.2401882 -52.039186 -515.54645 0 34300 -515.54646 -515.54646 -0.73870361 -1.8076764 -0.10504399 -0.30339048 -515.54646 0 34400 -515.54646 -515.54646 1.303418 4.6948894 0.83719226 -1.6218276 -515.54646 0 34500 -515.54646 -515.54646 0.0052198598 0.00036503039 -0.0067370239 0.022031573 -515.54646 0 34600 -515.54646 -515.54646 -0.00048131778 -0.00044349702 -0.0011075318 0.0001070755 -515.54646 0 34700 -515.54646 -515.54646 -1.4168703e-05 -5.8471227e-06 -1.4061251e-05 -2.2597736e-05 -515.54646 0 34800 -515.54646 -515.54646 8.9100539e-08 8.0153112e-09 -4.0172755e-07 6.6101386e-07 -515.54646 0 34856 -515.54646 -515.54646 -1.2337434e-09 -3.1037691e-10 -1.2516132e-09 -2.13924e-09 -515.54646 0 Loop time of 0.961557 on 1 procs for 812 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 = -515.541001251 -515.546463271 -515.546463271 Force two-norm initial, final = 0.9992 7.11073e-12 Force max component initial, final = 0.937404 1.69041e-12 Final line search alpha, max atom move = 1 1.69041e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78989 | 0.78989 | 0.78989 | 0.0 | 82.15 Neigh | 0.065634 | 0.065634 | 0.065634 | 0.0 | 6.83 Comm | 0.028547 | 0.028547 | 0.028547 | 0.0 | 2.97 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.08 Other | | 0.07653 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24844 ave 24844 max 24844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24844 Ave neighs/atom = 214.172 Neighbor list builds = 134 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34856 -515.73245 -515.73245 -234.20042 -25.370869 263.64116 -940.87155 -515.73245 0 34900 -515.73569 -515.73569 -10.03859 2.0467406 -30.795169 -1.3673405 -515.73569 0 35000 -515.73579 -515.73579 7.5506825 1.1140472 17.797029 3.7409711 -515.73579 0 35100 -515.7358 -515.7358 0.64894083 0.80672089 -0.58965847 1.7297601 -515.7358 0 35200 -515.7358 -515.7358 0.2909284 -1.0126234 1.0505514 0.83485719 -515.7358 0 35300 -515.7358 -515.7358 -0.0099803836 -0.015630518 0.0086704577 -0.022981091 -515.7358 0 35400 -515.7358 -515.7358 -9.1203964e-05 -6.9759676e-05 -0.00011707545 -8.6776769e-05 -515.7358 0 35433 -515.7358 -515.7358 0.00031793358 0.00046780978 0.00026342616 0.0002225648 -515.7358 0 Loop time of 0.660758 on 1 procs for 577 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 = -515.732447547 -515.73579769 -515.73579769 Force two-norm initial, final = 0.815653 4.59814e-07 Force max component initial, final = 0.74313 3.69398e-07 Final line search alpha, max atom move = 1 3.69398e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55155 | 0.55155 | 0.55155 | 0.0 | 83.47 Neigh | 0.0368 | 0.0368 | 0.0368 | 0.0 | 5.57 Comm | 0.019675 | 0.019675 | 0.019675 | 0.0 | 2.98 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.08 Other | | 0.05207 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24838 ave 24838 max 24838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24838 Ave neighs/atom = 214.121 Neighbor list builds = 77 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35433 -515.88312 -515.88312 -159.99814 -153.77054 370.54476 -696.76864 -515.88312 0 35500 -515.88494 -515.88494 -5.6596593 -8.758493 -4.0158688 -4.2046161 -515.88494 0 35600 -515.88496 -515.88496 1.530928 -0.43399033 3.5611239 1.4656506 -515.88496 0 35700 -515.88496 -515.88496 0.7115789 1.3774194 0.17285064 0.58446671 -515.88496 0 35800 -515.88496 -515.88496 -0.16249996 -0.17612476 -0.079198861 -0.23217625 -515.88496 0 35900 -515.88496 -515.88496 -0.010425696 -0.012938583 -0.014949329 -0.003389177 -515.88496 0 36000 -515.88496 -515.88496 -7.8570012e-05 -6.8426269e-05 -6.4499435e-05 -0.00010278433 -515.88496 0 36058 -515.88496 -515.88496 3.2924811e-05 4.1387188e-05 4.3665977e-05 1.3721268e-05 -515.88496 0 Loop time of 0.719135 on 1 procs for 625 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 = -515.88312387 -515.884957315 -515.884957315 Force two-norm initial, final = 0.665663 4.90578e-08 Force max component initial, final = 0.550231 3.44732e-08 Final line search alpha, max atom move = 1 3.44732e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62104 | 0.62104 | 0.62104 | 0.0 | 86.36 Neigh | 0.017761 | 0.017761 | 0.017761 | 0.0 | 2.47 Comm | 0.020115 | 0.020115 | 0.020115 | 0.0 | 2.80 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.08 Other | | 0.0595 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24863 ave 24863 max 24863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24863 Ave neighs/atom = 214.336 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 : 36058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36058 -515.98859 -515.98859 -101.70864 -297.6233 459.37888 -466.88149 -515.98859 0 36100 -515.98939 -515.98939 -32.121985 8.9811963 -79.862173 -25.484979 -515.98939 0 36200 -515.98945 -515.98945 0.14099515 -1.6463197 -12.60661 14.675915 -515.98945 0 36300 -515.98945 -515.98945 -0.23300053 -0.76538473 -0.11035858 0.17674172 -515.98945 0 36400 -515.98945 -515.98945 -0.48134972 -0.44426724 -0.12339798 -0.87638395 -515.98945 0 36500 -515.98945 -515.98945 -0.00022230738 -0.00020432556 -0.00034159897 -0.00012099759 -515.98945 0 36600 -515.98945 -515.98945 -0.00065140398 -0.00055734474 -0.00060484458 -0.00079202262 -515.98945 0 36700 -515.98945 -515.98945 -1.5436518e-07 -1.9518756e-06 -1.5010567e-06 2.9898368e-06 -515.98945 0 36800 -515.98945 -515.98945 1.7480601e-09 2.1833342e-07 -6.1983325e-08 -1.5110592e-07 -515.98945 0 36872 -515.98945 -515.98945 2.37954e-08 1.7439145e-08 1.1832905e-08 4.211415e-08 -515.98945 0 Loop time of 0.96498 on 1 procs for 814 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 = -515.988586995 -515.98945082 -515.98945082 Force two-norm initial, final = 0.584325 3.92876e-11 Force max component initial, final = 0.368652 3.32569e-11 Final line search alpha, max atom move = 1 3.32569e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80883 | 0.80883 | 0.80883 | 0.0 | 83.82 Neigh | 0.049062 | 0.049062 | 0.049062 | 0.0 | 5.08 Comm | 0.027992 | 0.027992 | 0.027992 | 0.0 | 2.90 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.08 Other | | 0.07815 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24864 ave 24864 max 24864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24864 Ave neighs/atom = 214.345 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36872 -516.0487 -516.0487 -54.996942 -432.57962 525.76565 -258.17686 -516.0487 0 36900 -516.04902 -516.04902 2.7346273 12.505643 -9.352598 5.050837 -516.04902 0 37000 -516.04904 -516.04904 -0.55227251 -0.51711081 -0.55807947 -0.58162724 -516.04904 0 37100 -516.04904 -516.04904 0.0053582366 -0.040769333 0.078444285 -0.021600242 -516.04904 0 37200 -516.04904 -516.04904 0.0061855232 0.03404589 -0.032898966 0.017409646 -516.04904 0 37300 -516.04904 -516.04904 2.1832766e-07 3.0984476e-08 4.7517527e-06 -4.1277542e-06 -516.04904 0 37400 -516.04904 -516.04904 -7.1074804e-09 -6.2919742e-08 1.476879e-08 2.6828511e-08 -516.04904 0 37451 -516.04904 -516.04904 4.2589872e-08 7.4422139e-09 4.325397e-08 7.7073433e-08 -516.04904 0 Loop time of 0.694116 on 1 procs for 579 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 = -516.048695697 -516.049037763 -516.049037763 Force two-norm initial, final = 0.580132 7.02108e-11 Force max component initial, final = 0.415121 6.08574e-11 Final line search alpha, max atom move = 1 6.08574e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59526 | 0.59526 | 0.59526 | 0.0 | 85.76 Neigh | 0.020221 | 0.020221 | 0.020221 | 0.0 | 2.91 Comm | 0.019009 | 0.019009 | 0.019009 | 0.0 | 2.74 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.08 Other | | 0.05892 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24913 ave 24913 max 24913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24913 Ave neighs/atom = 214.767 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 : 37451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37451 -516.06708 -516.06708 -15.890101 -537.47754 566.30478 -76.497546 -516.06708 0 37500 -516.06723 -516.06723 1.5541681 1.5335929 1.3471096 1.7818018 -516.06723 0 37600 -516.06723 -516.06723 0.88445818 0.33460022 1.552213 0.7665613 -516.06723 0 37700 -516.06723 -516.06723 -0.045039976 0.046135685 -0.080209652 -0.10104596 -516.06723 0 37800 -516.06723 -516.06723 -0.014462213 -0.094901584 -0.039983034 0.091497979 -516.06723 0 37900 -516.06723 -516.06723 1.4093426e-05 3.7838377e-06 5.845304e-06 3.2651137e-05 -516.06723 0 38000 -516.06723 -516.06723 1.6113813e-07 1.3125829e-07 2.0420175e-07 1.4795434e-07 -516.06723 0 38001 -516.06723 -516.06723 -4.5755753e-08 -6.5659953e-08 -2.4639149e-08 -4.6968158e-08 -516.06723 0 Loop time of 0.638142 on 1 procs for 550 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 = -516.067079655 -516.067228509 -516.067228509 Force two-norm initial, final = 0.619948 1.31264e-10 Force max component initial, final = 0.447115 5.1854e-11 Final line search alpha, max atom move = 1 5.1854e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56198 | 0.56198 | 0.56198 | 0.0 | 88.06 Neigh | 0.0039961 | 0.0039961 | 0.0039961 | 0.0 | 0.63 Comm | 0.017342 | 0.017342 | 0.017342 | 0.0 | 2.72 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.08 Other | | 0.05418 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24961 ave 24961 max 24961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24961 Ave neighs/atom = 215.181 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 : 38001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38001 -516.06128 -516.06128 5.9940515 1.820847 -9.5166218 25.677929 -516.06128 0 38100 -516.06129 -516.06129 0.13363861 0.26892233 0.098082884 0.033910622 -516.06129 0 38200 -516.06129 -516.06129 0.007202652 -0.0061576729 0.02150081 0.0062648187 -516.06129 0 38300 -516.06129 -516.06129 8.1595107e-05 0.00013371155 -2.3605896e-05 0.00013467966 -516.06129 0 38400 -516.06129 -516.06129 4.7055067e-05 1.4222289e-05 3.3433128e-05 9.3509786e-05 -516.06129 0 38432 -516.06129 -516.06129 7.1810299e-08 2.9746816e-07 -8.1352404e-08 -6.8486112e-10 -516.06129 0 Loop time of 0.466326 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 = -516.061282665 -516.061285123 -516.061285123 Force two-norm initial, final = 0.022981 3.13674e-10 Force max component initial, final = 0.0202734 2.34859e-10 Final line search alpha, max atom move = 1 2.34859e-10 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41177 | 0.41177 | 0.41177 | 0.0 | 88.30 Neigh | 0.0022609 | 0.0022609 | 0.0022609 | 0.0 | 0.48 Comm | 0.012634 | 0.012634 | 0.012634 | 0.0 | 2.71 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.09 Other | | 0.03914 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24937 ave 24937 max 24937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24937 Ave neighs/atom = 214.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38432 -516.04317 -516.04317 19.386149 -595.82308 574.3134 79.668127 -516.04317 0 38500 -516.04333 -516.04333 -0.27397187 -0.18604131 -0.45365801 -0.18221628 -516.04333 0 38600 -516.04333 -516.04333 -0.0040960139 -0.011002807 0.0061445705 -0.0074298052 -516.04333 0 38615 -516.04333 -516.04333 0.0094582892 0.0077476892 0.011283531 0.009343647 -516.04333 0 Loop time of 0.202551 on 1 procs for 183 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 = -516.043173081 -516.043334666 -516.043334666 Force two-norm initial, final = 0.656907 1.9128e-05 Force max component initial, final = 0.470418 8.90623e-06 Final line search alpha, max atom move = 1 8.90623e-06 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17662 | 0.17662 | 0.17662 | 0.0 | 87.20 Neigh | 0.003648 | 0.003648 | 0.003648 | 0.0 | 1.80 Comm | 0.0056131 | 0.0056131 | 0.0056131 | 0.0 | 2.77 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.09 Other | | 0.01646 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24925 ave 24925 max 24925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24925 Ave neighs/atom = 214.871 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38615 -515.9988 -515.9988 53.077743 -600.24996 559.856 199.62718 -515.9988 0 38700 -515.99907 -515.99907 0.23529259 1.2319691 1.5331258 -2.0592171 -515.99907 0 38800 -515.99907 -515.99907 0.0068681919 0.013294718 -0.0079965181 0.015306376 -515.99907 0 38847 -515.99907 -515.99907 -0.0082657637 -0.0071701546 -0.003054375 -0.014572762 -515.99907 0 Loop time of 0.272723 on 1 procs for 232 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 = -515.998798739 -515.99907049 -515.99907049 Force two-norm initial, final = 0.669511 1.45466e-05 Force max component initial, final = 0.473919 1.15053e-05 Final line search alpha, max atom move = 1 1.15053e-05 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23364 | 0.23364 | 0.23364 | 0.0 | 85.67 Neigh | 0.0091977 | 0.0091977 | 0.0091977 | 0.0 | 3.37 Comm | 0.0075612 | 0.0075612 | 0.0075612 | 0.0 | 2.77 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.08 Other | | 0.02207 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24925 ave 24925 max 24925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24925 Ave neighs/atom = 214.871 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 : 38847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38847 -515.93758 -515.93758 87.702761 -548.04262 519.65317 291.49773 -515.93758 0 38900 -515.93797 -515.93797 -1.0745015 -1.6068914 -0.48424601 -1.1323671 -515.93797 0 39000 -515.93798 -515.93798 -1.2624236 -1.3328431 -1.8778631 -0.5765647 -515.93798 0 39100 -515.93798 -515.93798 -0.058200165 -0.069939014 -0.044225851 -0.060435631 -515.93798 0 39200 -515.93798 -515.93798 -0.00037904373 0.0012565474 -0.0016324266 -0.00076125205 -515.93798 0 39219 -515.93798 -515.93798 3.3485044e-06 1.5819861e-06 7.5367016e-06 9.2682536e-07 -515.93798 0 Loop time of 0.419195 on 1 procs for 372 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 = -515.937584534 -515.937979032 -515.937979032 Force two-norm initial, final = 0.644371 2.94339e-07 Force max component initial, final = 0.432712 6.70854e-08 Final line search alpha, max atom move = 1 6.70854e-08 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36423 | 0.36423 | 0.36423 | 0.0 | 86.89 Neigh | 0.0090196 | 0.0090196 | 0.0090196 | 0.0 | 2.15 Comm | 0.011464 | 0.011464 | 0.011464 | 0.0 | 2.73 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.08 Other | | 0.03405 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24914 ave 24914 max 24914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24914 Ave neighs/atom = 214.776 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 : 39219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39219 -515.86912 -515.86912 124.03152 -444.08426 456.92325 359.25558 -515.86912 0 39300 -515.86959 -515.86959 -3.9699845 -0.17199986 -2.2708566 -9.4670969 -515.86959 0 39400 -515.8696 -515.8696 -0.11631135 -0.19097084 -0.0027116003 -0.15525162 -515.8696 0 39500 -515.8696 -515.8696 -0.47124027 -0.53861215 -0.64346043 -0.23164823 -515.8696 0 39600 -515.8696 -515.8696 0.013872301 0.0043255597 0.034201779 0.0030895644 -515.8696 0 39700 -515.8696 -515.8696 0.00080729141 -0.0010895372 0.0032797667 0.00023164467 -515.8696 0 39800 -515.8696 -515.8696 2.2239209e-06 2.9465133e-06 2.9286686e-06 7.9658083e-07 -515.8696 0 39900 -515.8696 -515.8696 7.8733803e-09 -2.1134769e-09 1.4793145e-08 1.0940472e-08 -515.8696 0 39910 -515.8696 -515.8696 1.3470461e-08 5.5598578e-08 -1.6370956e-08 1.18376e-09 -515.8696 0 Loop time of 0.795634 on 1 procs for 691 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 = -515.869116217 -515.869598218 -515.869598218 Force two-norm initial, final = 0.585198 4.80177e-11 Force max component initial, final = 0.360787 4.39136e-11 Final line search alpha, max atom move = 1 4.39136e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68813 | 0.68813 | 0.68813 | 0.0 | 86.49 Neigh | 0.020454 | 0.020454 | 0.020454 | 0.0 | 2.57 Comm | 0.022282 | 0.022282 | 0.022282 | 0.0 | 2.80 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.08 Other | | 0.06397 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24912 ave 24912 max 24912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24912 Ave neighs/atom = 214.759 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39910 -515.80211 -515.80211 156.61011 -304.75096 375.89157 398.68971 -515.80211 0 40000 -515.80261 -515.80261 -1.1307748 -3.506221 4.2427813 -4.1288847 -515.80261 0 40100 -515.80261 -515.80261 -2.2355653 -2.2863667 -4.3657052 -0.054624087 -515.80261 0 40200 -515.80261 -515.80261 -0.15625936 -0.9563494 1.3410901 -0.85351881 -515.80261 0 40300 -515.80261 -515.80261 -0.33856999 -0.14699137 -0.56570194 -0.30301667 -515.80261 0 40400 -515.80261 -515.80261 -0.00012977861 0.00050279369 -0.00083636127 -5.5768246e-05 -515.80261 0 40421 -515.80261 -515.80261 8.2922605e-05 -0.0017593878 0.0020207267 -1.25711e-05 -515.80261 0 Loop time of 0.603251 on 1 procs for 511 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.802109786 -515.802613894 -515.802613894 Force two-norm initial, final = 0.504337 2.12568e-06 Force max component initial, final = 0.314829 1.59566e-06 Final line search alpha, max atom move = 1 1.59566e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51375 | 0.51375 | 0.51375 | 0.0 | 85.16 Neigh | 0.023178 | 0.023178 | 0.023178 | 0.0 | 3.84 Comm | 0.016916 | 0.016916 | 0.016916 | 0.0 | 2.80 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.08 Other | | 0.04882 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24920 ave 24920 max 24920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24920 Ave neighs/atom = 214.828 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40421 -515.74363 -515.74363 172.32255 -164.82314 280.62096 401.16982 -515.74363 0 40500 -515.74407 -515.74407 19.034484 13.801315 38.556345 4.7457924 -515.74407 0 40600 -515.74408 -515.74408 -0.1171488 -0.085033549 -0.21930586 -0.047106988 -515.74408 0 40700 -515.74408 -515.74408 0.075273273 0.084781366 0.097346157 0.043692296 -515.74408 0 40800 -515.74408 -515.74408 3.4347771e-06 6.6354914e-05 -0.00037783155 0.00032178097 -515.74408 0 40831 -515.74408 -515.74408 -4.7308718e-08 -1.3586346e-05 6.1746423e-06 7.2697774e-06 -515.74408 0 Loop time of 0.489774 on 1 procs for 410 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 = -515.74363219 -515.744075845 -515.744075845 Force two-norm initial, final = 0.417132 2.30829e-08 Force max component initial, final = 0.31682 1.07318e-08 Final line search alpha, max atom move = 1 1.07318e-08 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41189 | 0.41189 | 0.41189 | 0.0 | 84.10 Neigh | 0.024843 | 0.024843 | 0.024843 | 0.0 | 5.07 Comm | 0.014027 | 0.014027 | 0.014027 | 0.0 | 2.86 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.08 Other | | 0.03856 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24916 ave 24916 max 24916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24916 Ave neighs/atom = 214.793 Neighbor list builds = 43 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40831 -515.6989 -515.6989 154.61936 -72.38637 173.80905 362.43541 -515.6989 0 40900 -515.6992 -515.6992 14.814427 20.723113 6.2654913 17.454678 -515.6992 0 41000 -515.69921 -515.69921 0.47519956 0.19660259 0.95847396 0.27052215 -515.69921 0 41100 -515.69921 -515.69921 0.082649816 0.32978665 -0.084811862 0.0029746623 -515.69921 0 41200 -515.69921 -515.69921 0.0076251204 0.019157486 0.013417708 -0.0096998327 -515.69921 0 41250 -515.69921 -515.69921 8.2218459e-07 -2.5667266e-05 3.1602924e-05 -3.4691047e-06 -515.69921 0 Loop time of 0.510594 on 1 procs for 419 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 = -515.698900768 -515.699208689 -515.699208689 Force two-norm initial, final = 0.329487 4.73708e-08 Force max component initial, final = 0.286262 2.49631e-08 Final line search alpha, max atom move = 1 2.49631e-08 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4415 | 0.4415 | 0.4415 | 0.0 | 86.47 Neigh | 0.012885 | 0.012885 | 0.012885 | 0.0 | 2.52 Comm | 0.013798 | 0.013798 | 0.013798 | 0.0 | 2.70 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.08 Other | | 0.04189 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 41250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41250 -515.67128 -515.67128 108.72413 -25.533891 60.83413 290.87216 -515.67128 0 41300 -515.67143 -515.67143 6.9838749 18.814663 9.4515396 -7.3145778 -515.67143 0 41400 -515.67144 -515.67144 -0.2704733 -0.37920705 -0.3945848 -0.037628037 -515.67144 0 41500 -515.67144 -515.67144 -0.10216514 -0.1066746 -0.071527165 -0.12829367 -515.67144 0 41600 -515.67144 -515.67144 -0.0046684362 -0.0044062829 -0.0036575368 -0.005941489 -515.67144 0 41700 -515.67144 -515.67144 -5.2789811e-09 2.1053621e-08 5.562316e-08 -9.2513725e-08 -515.67144 0 41800 -515.67144 -515.67144 -8.6709948e-09 -4.1887377e-09 -1.1488419e-08 -1.0335827e-08 -515.67144 0 41843 -515.67144 -515.67144 4.8649107e-09 1.7993577e-09 7.9648743e-09 4.8305002e-09 -515.67144 0 Loop time of 0.752613 on 1 procs for 593 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 = -515.671280601 -515.671435596 -515.671435596 Force two-norm initial, final = 0.239013 8.15387e-12 Force max component initial, final = 0.229763 6.29212e-12 Final line search alpha, max atom move = 1 6.29212e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64541 | 0.64541 | 0.64541 | 0.0 | 85.76 Neigh | 0.024012 | 0.024012 | 0.024012 | 0.0 | 3.19 Comm | 0.021122 | 0.021122 | 0.021122 | 0.0 | 2.81 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.08 Other | | 0.06135 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776 ave 4776 max 4776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24903 ave 24903 max 24903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24903 Ave neighs/atom = 214.681 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 : 41843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41843 -515.66216 -515.66216 46.76185 -2.3616371 -52.993227 195.64041 -515.66216 0 41900 -515.66221 -515.66221 -5.8614376 7.4745422 -25.321311 0.26245587 -515.66221 0 42000 -515.66221 -515.66221 3.192148 3.835036 4.4127311 1.328677 -515.66221 0 42100 -515.66221 -515.66221 -0.1908668 -1.4593096 1.8531935 -0.96648427 -515.66221 0 42200 -515.66221 -515.66221 0.22478048 0.39380998 0.23873617 0.041795277 -515.66221 0 42300 -515.66221 -515.66221 -0.072544937 -0.09472146 -0.078054391 -0.04485896 -515.66221 0 42400 -515.66221 -515.66221 -0.020019049 -0.0182037 -0.0088265831 -0.033026865 -515.66221 0 42500 -515.66221 -515.66221 0.007345525 0.0063060006 0.010859549 0.0048710257 -515.66221 0 42600 -515.66221 -515.66221 0.0002800707 0.00045373527 0.00036743442 1.9042427e-05 -515.66221 0 42688 -515.66221 -515.66221 9.0610142e-09 1.9003796e-09 3.4956243e-08 -9.67358e-09 -515.66221 0 Loop time of 0.991611 on 1 procs for 845 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 = -515.662158115 -515.662211083 -515.662211083 Force two-norm initial, final = 0.161273 7.19009e-11 Force max component initial, final = 0.15455 2.76165e-11 Final line search alpha, max atom move = 1 2.76165e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87452 | 0.87452 | 0.87452 | 0.0 | 88.19 Neigh | 0.0091748 | 0.0091748 | 0.0091748 | 0.0 | 0.93 Comm | 0.026185 | 0.026185 | 0.026185 | 0.0 | 2.64 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.09 Other | | 0.08071 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24895 ave 24895 max 24895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24895 Ave neighs/atom = 214.612 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 : 42688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42688 -515.67105 -515.67105 -19.134729 21.051239 -163.60813 85.152707 -515.67105 0 42700 -515.67109 -515.67109 1.8274948 -1.1619315 4.7939347 1.8504812 -515.67109 0 42800 -515.67109 -515.67109 0.49285181 4.0633039 -1.9704688 -0.61427965 -515.67109 0 42900 -515.67109 -515.67109 -0.22362934 0.65565431 0.19228392 -1.5188262 -515.67109 0 43000 -515.67109 -515.67109 -0.1523024 0.030969789 0.54554032 -1.0334173 -515.67109 0 43100 -515.67109 -515.67109 0.0064740196 0.0042626757 0.0096755515 0.0054838316 -515.67109 0 43200 -515.67109 -515.67109 -2.6407517e-05 0.00010876162 -1.9011513e-05 -0.00016897266 -515.67109 0 43300 -515.67109 -515.67109 1.6387253e-08 1.7538429e-07 7.8057061e-08 -2.0427959e-07 -515.67109 0 43364 -515.67109 -515.67109 1.1603696e-08 7.367839e-09 -2.1209844e-08 4.8653094e-08 -515.67109 0 Loop time of 0.848818 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 = energy tolerance Energy initial, next-to-last, final = -515.671052717 -515.671094586 -515.671094586 Force two-norm initial, final = 0.150799 5.15402e-11 Force max component initial, final = 0.12925 3.84339e-11 Final line search alpha, max atom move = 1 3.84339e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74877 | 0.74877 | 0.74877 | 0.0 | 88.21 Neigh | 0.0054326 | 0.0054326 | 0.0054326 | 0.0 | 0.64 Comm | 0.02245 | 0.02245 | 0.02245 | 0.0 | 2.64 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.08 Other | | 0.07128 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 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 : 43364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43364 -515.69588 -515.69588 -71.903712 75.301855 -266.79978 -24.213213 -515.69588 0 43400 -515.69599 -515.69599 0.56845089 -0.53557861 0.3435583 1.897373 -515.69599 0 43500 -515.69599 -515.69599 0.13981886 0.18510901 0.093753576 0.140594 -515.69599 0 43600 -515.69599 -515.69599 0.0019164915 0.0038317227 0.00095849503 0.00095925685 -515.69599 0 43620 -515.69599 -515.69599 0.00021236966 0.00021743014 -0.00029156063 0.00071123947 -515.69599 0 Loop time of 0.287941 on 1 procs for 256 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.695876922 -515.695992593 -515.695992593 Force two-norm initial, final = 0.227753 8.48784e-07 Force max component initial, final = 0.210769 5.61844e-07 Final line search alpha, max atom move = 1 5.61844e-07 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25475 | 0.25475 | 0.25475 | 0.0 | 88.47 Neigh | 0.0021639 | 0.0021639 | 0.0021639 | 0.0 | 0.75 Comm | 0.0074527 | 0.0074527 | 0.0074527 | 0.0 | 2.59 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.08 Other | | 0.02326 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 43620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43620 -515.73317 -515.73317 -96.188565 181.74466 -358.50533 -111.80503 -515.73317 0 43700 -515.73339 -515.73339 -1.3347431 -1.0781907 -1.3526013 -1.5734373 -515.73339 0 43800 -515.73339 -515.73339 -1.2338023 -1.7136669 -0.6895528 -1.2981871 -515.73339 0 43900 -515.73339 -515.73339 -0.56301622 -0.31624331 -0.68982423 -0.68298112 -515.73339 0 44000 -515.73339 -515.73339 -0.21820918 -0.20752937 -0.22366108 -0.22343709 -515.73339 0 44100 -515.73339 -515.73339 -0.013876342 0.040360262 -0.028101268 -0.053888022 -515.73339 0 44200 -515.73339 -515.73339 0.0010219011 0.00054204752 0.0013050698 0.001218586 -515.73339 0 44262 -515.73339 -515.73339 0.00021247033 0.00012908645 0.00027890936 0.00022941519 -515.73339 0 Loop time of 0.771245 on 1 procs for 642 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 = -515.733170444 -515.733392084 -515.733392084 Force two-norm initial, final = 0.338245 3.04075e-07 Force max component initial, final = 0.283201 2.20338e-07 Final line search alpha, max atom move = 1 2.20338e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67943 | 0.67943 | 0.67943 | 0.0 | 88.10 Neigh | 0.0054891 | 0.0054891 | 0.0054891 | 0.0 | 0.71 Comm | 0.019979 | 0.019979 | 0.019979 | 0.0 | 2.59 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0015166 | 0.0015166 | 0.0015166 | 0.0 | 0.20 Other | | 0.06467 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24937 ave 24937 max 24937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24937 Ave neighs/atom = 214.974 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 : 44262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44262 -515.77792 -515.77792 -99.459237 307.7379 -437.4626 -168.65301 -515.77792 0 44300 -515.77822 -515.77822 0.71618302 -2.7775593 5.6363098 -0.71020146 -515.77822 0 44400 -515.77822 -515.77822 0.55537169 1.6405167 -0.94480902 0.97040741 -515.77822 0 44500 -515.77823 -515.77823 0.54984458 1.7617074 -0.60916301 0.49698941 -515.77823 0 44600 -515.77823 -515.77823 1.1623793 0.54150795 1.7033622 1.2422678 -515.77823 0 44700 -515.77823 -515.77823 0.20701139 0.02600761 0.25878306 0.33624351 -515.77823 0 44800 -515.77823 -515.77823 0.37990786 0.56135566 -0.26332125 0.84168916 -515.77823 0 44900 -515.77823 -515.77823 0.03528881 0.0077482506 0.080281006 0.017837174 -515.77823 0 45000 -515.77823 -515.77823 0.021398761 0.0042521281 0.028253358 0.031690797 -515.77823 0 45011 -515.77823 -515.77823 0.00046414756 -0.0030735043 -0.0021580408 0.0066239877 -515.77823 0 Loop time of 0.905752 on 1 procs for 749 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 = -515.777923509 -515.778226847 -515.778226847 Force two-norm initial, final = 0.450626 6.04728e-06 Force max component initial, final = 0.34555 5.2322e-06 Final line search alpha, max atom move = 1 5.2322e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79826 | 0.79826 | 0.79826 | 0.0 | 88.13 Neigh | 0.0089202 | 0.0089202 | 0.0089202 | 0.0 | 0.98 Comm | 0.023774 | 0.023774 | 0.023774 | 0.0 | 2.62 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.09 Other | | 0.07387 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24953 ave 24953 max 24953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24953 Ave neighs/atom = 215.112 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 : 45011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45011 -515.82329 -515.82329 -88.568244 422.73812 -501.03271 -187.41013 -515.82329 0 45100 -515.8236 -515.8236 -1.0888067 -9.5102694 7.5766895 -1.3328404 -515.8236 0 45200 -515.82361 -515.82361 2.8344219 0.429166 3.6329933 4.4411065 -515.82361 0 45300 -515.82361 -515.82361 -0.22741368 0.31248478 -0.93456687 -0.06015896 -515.82361 0 45400 -515.82361 -515.82361 -0.71583026 -2.0172415 -0.31020916 0.17995991 -515.82361 0 45500 -515.82361 -515.82361 -0.0075675823 -0.0035015629 -0.010778112 -0.0084230723 -515.82361 0 45503 -515.82361 -515.82361 0.0021113328 -0.0032960412 0.0032879561 0.0063420835 -515.82361 0 Loop time of 0.598468 on 1 procs for 492 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.82328615 -515.823606345 -515.823606345 Force two-norm initial, final = 0.544128 6.2969e-06 Force max component initial, final = 0.395734 5.00923e-06 Final line search alpha, max atom move = 1 5.00923e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50728 | 0.50728 | 0.50728 | 0.0 | 84.76 Neigh | 0.027677 | 0.027677 | 0.027677 | 0.0 | 4.62 Comm | 0.016547 | 0.016547 | 0.016547 | 0.0 | 2.76 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.08 Other | | 0.04639 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24925 ave 24925 max 24925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24925 Ave neighs/atom = 214.871 Neighbor list builds = 56 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 : 45503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45503 -515.8609 -515.8609 -64.940483 511.88753 -545.03174 -161.67725 -515.8609 0 45600 -515.86117 -515.86117 1.7948697 3.5562636 2.4137947 -0.58544939 -515.86117 0 45700 -515.86117 -515.86117 -0.43128972 -0.37340524 -0.60261634 -0.31784758 -515.86117 0 45800 -515.86117 -515.86117 -0.10397863 -0.23252936 -0.021844831 -0.057561698 -515.86117 0 45900 -515.86117 -515.86117 0.11865181 0.21555495 0.07015033 0.070250141 -515.86117 0 46000 -515.86117 -515.86117 0.065545504 0.037255364 0.10076608 0.05861507 -515.86117 0 46100 -515.86117 -515.86117 0.0098184857 0.020434696 -0.0087459955 0.017766756 -515.86117 0 46200 -515.86117 -515.86117 0.0031271396 0.001915931 0.011941357 -0.0044758691 -515.86117 0 46300 -515.86117 -515.86117 2.329129e-06 1.681277e-06 -8.1549581e-05 8.685569e-05 -515.86117 0 46328 -515.86117 -515.86117 1.8365852e-07 -1.6962304e-05 1.5979503e-05 1.5337766e-06 -515.86117 0 Loop time of 0.991808 on 1 procs for 825 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 = -515.860904861 -515.861168157 -515.861168157 Force two-norm initial, final = 0.607283 1.98811e-08 Force max component initial, final = 0.430456 1.33923e-08 Final line search alpha, max atom move = 1 1.33923e-08 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87093 | 0.87093 | 0.87093 | 0.0 | 87.81 Neigh | 0.011334 | 0.011334 | 0.011334 | 0.0 | 1.14 Comm | 0.026722 | 0.026722 | 0.026722 | 0.0 | 2.69 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.08 Other | | 0.0818 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24925 ave 24925 max 24925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24925 Ave neighs/atom = 214.871 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 : 46328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46328 -515.88165 -515.88165 -31.457327 561.45026 -565.61699 -90.205244 -515.88165 0 46400 -515.88182 -515.88182 -5.2612718 -6.0342615 -7.6549832 -2.0945709 -515.88182 0 46500 -515.88182 -515.88182 0.1507343 -1.9478316 1.3800572 1.0199773 -515.88182 0 46600 -515.88182 -515.88182 1.4593652 2.1581973 1.5889751 0.63092329 -515.88182 0 46700 -515.88182 -515.88182 0.40719745 0.79721736 1.1157778 -0.69140276 -515.88182 0 46800 -515.88182 -515.88182 6.3919332e-05 -0.00079443059 0.00011025323 0.00087593536 -515.88182 0 46900 -515.88182 -515.88182 -0.00013933096 -0.0010544517 -0.00043409369 0.0010705525 -515.88182 0 47000 -515.88182 -515.88182 -1.4260358e-05 -8.8818977e-06 -2.5445759e-05 -8.4534177e-06 -515.88182 0 47100 -515.88182 -515.88182 -1.4557603e-07 -4.4715927e-08 -3.1541269e-07 -7.6599467e-08 -515.88182 0 47123 -515.88182 -515.88182 -9.0775493e-09 -2.2092451e-08 -9.3045174e-09 4.164321e-09 -515.88182 0 Loop time of 0.957308 on 1 procs for 795 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 = -515.881652718 -515.881824813 -515.881824813 Force two-norm initial, final = 0.634283 2.23618e-11 Force max component initial, final = 0.44669 1.74418e-11 Final line search alpha, max atom move = 1 1.74418e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84219 | 0.84219 | 0.84219 | 0.0 | 87.97 Neigh | 0.0092211 | 0.0092211 | 0.0092211 | 0.0 | 0.96 Comm | 0.025164 | 0.025164 | 0.025164 | 0.0 | 2.63 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.08 Other | | 0.0798 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24916 ave 24916 max 24916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24916 Ave neighs/atom = 214.793 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 : 47123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47123 -515.87661 -515.87661 8.292555 561.65816 -560.00391 23.223418 -515.87661 0 47200 -515.87674 -515.87674 1.3379682 -0.41968475 2.0170651 2.4165244 -515.87674 0 47300 -515.87674 -515.87674 0.61729494 0.31590758 0.56387805 0.97209918 -515.87674 0 47400 -515.87674 -515.87674 -0.0066312123 0.0039496216 -0.02754297 0.0036997118 -515.87674 0 47500 -515.87674 -515.87674 0.00084802248 0.00066231067 0.0012061279 0.0006756289 -515.87674 0 47600 -515.87674 -515.87674 -2.450461e-06 -1.8718231e-06 -9.7790687e-08 -5.3817693e-06 -515.87674 0 47700 -515.87674 -515.87674 7.9151235e-10 2.645686e-08 3.3795033e-08 -5.7877356e-08 -515.87674 0 47746 -515.87674 -515.87674 -2.1109012e-08 -1.119526e-09 -4.4588995e-08 -1.7618515e-08 -515.87674 0 Loop time of 0.708489 on 1 procs for 623 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.876611299 -515.876743187 -515.876743187 Force two-norm initial, final = 0.626792 3.84267e-11 Force max component initial, final = 0.443552 3.52229e-11 Final line search alpha, max atom move = 1 3.52229e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63016 | 0.63016 | 0.63016 | 0.0 | 88.94 Neigh | 0.0014391 | 0.0014391 | 0.0014391 | 0.0 | 0.20 Comm | 0.018173 | 0.018173 | 0.018173 | 0.0 | 2.57 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.08 Other | | 0.05801 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24910 ave 24910 max 24910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24910 Ave neighs/atom = 214.741 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47746 -515.83818 -515.83818 51.028748 509.65016 -527.22423 170.66031 -515.83818 0 47800 -515.83844 -515.83844 -1.666697 -14.440012 -5.0349732 14.474894 -515.83844 0 47900 -515.83844 -515.83844 0.30307988 -0.82266115 -0.08953087 1.8214317 -515.83844 0 48000 -515.83844 -515.83844 0.34464472 -0.12680194 1.0335841 0.12715202 -515.83844 0 48100 -515.83844 -515.83844 -0.2571109 -0.29346311 -0.21544093 -0.26242865 -515.83844 0 48200 -515.83844 -515.83844 -0.18472252 -0.27855086 -0.062055953 -0.21356075 -515.83844 0 48300 -515.83844 -515.83844 -0.00090286277 -0.0055375112 0.0017946779 0.0010342449 -515.83844 0 48351 -515.83844 -515.83844 -0.0014591826 -0.0011853787 -0.0013431978 -0.0018489711 -515.83844 0 Loop time of 0.713669 on 1 procs for 605 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 = -515.838183929 -515.838440101 -515.838440101 Force two-norm initial, final = 0.597522 3.76751e-06 Force max component initial, final = 0.416361 1.46014e-06 Final line search alpha, max atom move = 1 1.46014e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62322 | 0.62322 | 0.62322 | 0.0 | 87.33 Neigh | 0.012641 | 0.012641 | 0.012641 | 0.0 | 1.77 Comm | 0.019598 | 0.019598 | 0.019598 | 0.0 | 2.75 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.08 Other | | 0.05746 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24877 ave 24877 max 24877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24877 Ave neighs/atom = 214.457 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 : 48351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48351 -515.76118 -515.76118 94.590955 410.94387 -468.5991 341.42809 -515.76118 0 48400 -515.76181 -515.76181 10.440551 -12.960113 54.655765 -10.373997 -515.76181 0 48500 -515.76184 -515.76184 1.4391661 2.2715351 -0.44088693 2.4868501 -515.76184 0 48600 -515.76184 -515.76184 -0.54643706 -1.3792389 -0.82383684 0.56376459 -515.76184 0 48700 -515.76184 -515.76184 -0.079683618 -0.044719353 -0.4073274 0.21299589 -515.76184 0 48800 -515.76184 -515.76184 0.053112642 0.024684306 0.062943291 0.07171033 -515.76184 0 48900 -515.76184 -515.76184 -6.2954062e-05 -0.00029324126 0.0002937576 -0.00018937853 -515.76184 0 49000 -515.76184 -515.76184 5.8748951e-06 6.8863999e-06 -5.1302482e-05 6.2040767e-05 -515.76184 0 49048 -515.76184 -515.76184 1.0342565e-07 -2.2112469e-07 -2.6635115e-07 7.9775279e-07 -515.76184 0 Loop time of 0.866876 on 1 procs for 697 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 = -515.761178829 -515.76183871 -515.76183871 Force two-norm initial, final = 0.572852 2.91161e-09 Force max component initial, final = 0.37008 6.29996e-10 Final line search alpha, max atom move = 1 6.29996e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73617 | 0.73617 | 0.73617 | 0.0 | 84.92 Neigh | 0.036102 | 0.036102 | 0.036102 | 0.0 | 4.16 Comm | 0.024098 | 0.024098 | 0.024098 | 0.0 | 2.78 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.08 Other | | 0.06962 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24887 ave 24887 max 24887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24887 Ave neighs/atom = 214.543 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49048 -515.64369 -515.64369 138.3785 279.17568 -387.89466 523.85449 -515.64369 0 49100 -515.64508 -515.64508 35.681573 69.449121 12.570984 25.024616 -515.64508 0 49200 -515.64512 -515.64512 0.15629263 0.48484211 0.44667374 -0.46263795 -515.64512 0 49300 -515.64512 -515.64512 0.087201319 -1.08475 0.025691662 1.3206623 -515.64512 0 49400 -515.64512 -515.64512 0.0029972032 0.0039961274 -0.0020386151 0.0070340974 -515.64512 0 49500 -515.64512 -515.64512 -1.4875837e-06 -1.1567497e-06 -1.7009871e-06 -1.6050145e-06 -515.64512 0 49581 -515.64512 -515.64512 -1.2387724e-08 -2.8279634e-07 2.9590045e-07 -5.0267282e-08 -515.64512 0 Loop time of 0.652721 on 1 procs for 533 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.643691163 -515.645121817 -515.645121817 Force two-norm initial, final = 0.586492 3.28692e-10 Force max component initial, final = 0.413755 2.33781e-10 Final line search alpha, max atom move = 1 2.33781e-10 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56497 | 0.56497 | 0.56497 | 0.0 | 86.56 Neigh | 0.016433 | 0.016433 | 0.016433 | 0.0 | 2.52 Comm | 0.017533 | 0.017533 | 0.017533 | 0.0 | 2.69 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.08 Other | | 0.05314 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 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 : 49581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49581 -515.48764 -515.48764 183.49238 134.31366 -291.08939 707.25288 -515.48764 0 49600 -515.48991 -515.48991 -22.323955 -11.450381 4.2374236 -59.758907 -515.48991 0 49700 -515.49022 -515.49022 10.601626 44.148172 -6.2213547 -6.1219392 -515.49022 0 49800 -515.49024 -515.49024 -2.230143 -1.7462565 -7.3457304 2.4015577 -515.49024 0 49900 -515.49025 -515.49025 1.6355179 -0.48561092 3.6029622 1.7892025 -515.49025 0 50000 -515.49025 -515.49025 0.42723936 0.1715671 1.3187556 -0.20860466 -515.49025 0 50100 -515.49025 -515.49025 0.1907833 0.18578805 0.14429525 0.24226661 -515.49025 0 50195 -515.49025 -515.49025 -0.0009434196 -0.00683143 0.001810714 0.0021904572 -515.49025 0 Loop time of 0.779483 on 1 procs for 614 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 = -515.487639377 -515.490245457 -515.490245457 Force two-norm initial, final = 0.65638 1.7917e-05 Force max component initial, final = 0.558686 5.3976e-06 Final line search alpha, max atom move = 1 5.3976e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63972 | 0.63972 | 0.63972 | 0.0 | 82.07 Neigh | 0.057897 | 0.057897 | 0.057897 | 0.0 | 7.43 Comm | 0.022286 | 0.022286 | 0.022286 | 0.0 | 2.86 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.08 Other | | 0.05886 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24900 ave 24900 max 24900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24900 Ave neighs/atom = 214.655 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50195 -515.29887 -515.29887 232.87756 0.078775883 -185.69256 884.24647 -515.29887 0 50200 -515.30164 -515.30164 -116.90813 -96.509849 -51.537651 -202.67689 -515.30164 0 50300 -515.30303 -515.30303 -1.9221916 -13.520521 7.4234599 0.33048588 -515.30303 0 50400 -515.30304 -515.30304 2.7575309 3.3118887 -0.93108128 5.8917853 -515.30304 0 50500 -515.30304 -515.30304 1.0677352 0.72906921 0.27167133 2.2024651 -515.30304 0 50600 -515.30304 -515.30304 0.13574087 -0.38028997 0.62193413 0.16557845 -515.30304 0 50700 -515.30304 -515.30304 0.029165804 0.014058603 0.021175451 0.052263358 -515.30304 0 50800 -515.30304 -515.30304 0.023339644 -0.026790117 0.015487974 0.081321073 -515.30304 0 50807 -515.30304 -515.30304 -0.011295811 -0.011844819 -0.009860875 -0.01218174 -515.30304 0 Loop time of 0.75885 on 1 procs for 612 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 = -515.298872599 -515.303040949 -515.303040949 Force two-norm initial, final = 0.770407 2.31388e-05 Force max component initial, final = 0.698639 9.62365e-06 Final line search alpha, max atom move = 1 9.62365e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64747 | 0.64747 | 0.64747 | 0.0 | 85.32 Neigh | 0.031223 | 0.031223 | 0.031223 | 0.0 | 4.11 Comm | 0.020618 | 0.020618 | 0.020618 | 0.0 | 2.72 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.08 Other | | 0.05879 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24872 ave 24872 max 24872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24872 Ave neighs/atom = 214.414 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50807 -515.08687 -515.08687 291.86413 -98.336672 -79.698548 1053.6276 -515.08687 0 50900 -515.09292 -515.09292 -42.184519 -14.127729 -40.280277 -72.145551 -515.09292 0 51000 -515.09294 -515.09294 -6.9361355 -9.3402728 -7.5987495 -3.8693842 -515.09294 0 51100 -515.09294 -515.09294 -0.017485796 -0.057078921 -0.29607092 0.30069245 -515.09294 0 51200 -515.09294 -515.09294 -0.0068654867 -0.0046044245 -0.0047698657 -0.01122217 -515.09294 0 51300 -515.09294 -515.09294 -2.5863384e-05 4.1934013e-05 3.2495084e-05 -0.00015201925 -515.09294 0 51400 -515.09294 -515.09294 4.5091862e-09 8.8582437e-08 -1.0723881e-08 -6.4330998e-08 -515.09294 0 51500 -515.09294 -515.09294 4.7220963e-09 3.1160302e-09 1.0336772e-08 7.1348672e-10 -515.09294 0 51501 -515.09294 -515.09294 -2.6577927e-08 -4.4539172e-08 -9.1528873e-09 -2.6041723e-08 -515.09294 0 Loop time of 0.917767 on 1 procs for 694 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 = -515.08687005 -515.092942284 -515.092942284 Force two-norm initial, final = 0.904485 4.15777e-11 Force max component initial, final = 0.832697 3.52195e-11 Final line search alpha, max atom move = 1 3.52195e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77637 | 0.77637 | 0.77637 | 0.0 | 84.59 Neigh | 0.03894 | 0.03894 | 0.03894 | 0.0 | 4.24 Comm | 0.025495 | 0.025495 | 0.025495 | 0.0 | 2.78 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.08 Other | | 0.07609 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51501 -514.86417 -514.86417 365.58963 -138.75417 19.148819 1216.3742 -514.86417 0 51600 -514.87239 -514.87239 -4.7775554 4.2697099 0.08271008 -18.685086 -514.87239 0 51700 -514.87241 -514.87241 4.7958534 -12.233095 16.581146 10.039509 -514.87241 0 51800 -514.87241 -514.87241 -0.52284636 -1.1725968 -3.679087 3.2831446 -514.87241 0 51900 -514.87241 -514.87241 -0.07269702 -0.12780606 -0.12241389 0.032128897 -514.87241 0 52000 -514.87241 -514.87241 -0.2084666 -0.14908724 -0.20748432 -0.26882824 -514.87241 0 52100 -514.87241 -514.87241 -0.0035160691 -0.0025679539 -0.0044284141 -0.0035518393 -514.87241 0 52200 -514.87241 -514.87241 -0.00024897636 -0.00055087712 0.00011474562 -0.00031079757 -514.87241 0 52300 -514.87241 -514.87241 7.2243558e-08 6.6666231e-08 9.4541234e-08 5.5523208e-08 -514.87241 0 52400 -514.87241 -514.87241 -3.9539297e-08 -6.0617374e-08 -5.3692098e-08 -4.3084195e-09 -514.87241 0 52405 -514.87241 -514.87241 5.1787157e-08 3.8389697e-08 4.1546474e-08 7.5425301e-08 -514.87241 0 Loop time of 1.12836 on 1 procs for 904 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 = -514.86417199 -514.872414626 -514.872414626 Force two-norm initial, final = 1.03893 7.66643e-11 Force max component initial, final = 0.961684 5.96288e-11 Final line search alpha, max atom move = 1 5.96288e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94895 | 0.94895 | 0.94895 | 0.0 | 84.10 Neigh | 0.055399 | 0.055399 | 0.055399 | 0.0 | 4.91 Comm | 0.031572 | 0.031572 | 0.031572 | 0.0 | 2.80 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.08 Other | | 0.09132 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24803 ave 24803 max 24803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24803 Ave neighs/atom = 213.819 Neighbor list builds = 97 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52405 -514.64526 -514.64526 442.25351 -119.44517 100.85794 1345.3478 -514.64526 0 52500 -514.65545 -514.65545 23.669693 46.753655 37.318435 -13.06301 -514.65545 0 52600 -514.65557 -514.65557 -4.2056587 -6.7913155 -8.0274566 2.2017959 -514.65557 0 52700 -514.65557 -514.65557 -1.3914491 1.1079106 -5.3706779 0.08841997 -514.65557 0 52800 -514.65557 -514.65557 -0.57909975 -0.042648102 -1.0653308 -0.62932032 -514.65557 0 52900 -514.65557 -514.65557 -0.0073963259 -0.0070952426 -0.035476928 0.020383193 -514.65557 0 53000 -514.65557 -514.65557 -0.0025201586 -0.010708637 0.009314346 -0.0061661852 -514.65557 0 53100 -514.65557 -514.65557 -0.0076482816 -0.0064507965 -0.0028159456 -0.013678103 -514.65557 0 53122 -514.65557 -514.65557 -0.00015336079 -0.0019082019 0.0015673703 -0.00011925078 -514.65557 0 Loop time of 0.867304 on 1 procs for 717 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 = -514.645255516 -514.655574962 -514.655574962 Force two-norm initial, final = 1.14371 1.97033e-06 Force max component initial, final = 1.0642 1.51073e-06 Final line search alpha, max atom move = 1 1.51073e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73 | 0.73 | 0.73 | 0.0 | 84.17 Neigh | 0.043356 | 0.043356 | 0.043356 | 0.0 | 5.00 Comm | 0.024045 | 0.024045 | 0.024045 | 0.0 | 2.77 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.08 Other | | 0.06905 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24772 ave 24772 max 24772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24772 Ave neighs/atom = 213.552 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53122 -514.44409 -514.44409 501.83487 -55.424562 156.68069 1404.2485 -514.44409 0 53200 -514.45574 -514.45574 -23.503867 -7.5723818 -19.121192 -43.818027 -514.45574 0 53300 -514.45581 -514.45581 0.52649902 3.1001088 -10.768324 9.2477125 -514.45581 0 53400 -514.45581 -514.45581 -0.041150503 0.29121858 0.093933366 -0.50860345 -514.45581 0 53500 -514.45581 -514.45581 0.0010413332 -0.0036062215 -0.00070254167 0.0074327629 -514.45581 0 53600 -514.45581 -514.45581 0.00032313724 0.0014681519 -0.00051924387 2.0503635e-05 -514.45581 0 53643 -514.45581 -514.45581 -1.8821642e-05 -1.0699288e-05 0.00016795456 -0.0002137202 -514.45581 0 Loop time of 0.632629 on 1 procs for 521 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 = -514.444088621 -514.455810358 -514.455810358 Force two-norm initial, final = 1.18977 3.00141e-07 Force max component initial, final = 1.11154 1.69182e-07 Final line search alpha, max atom move = 1 1.69182e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5216 | 0.5216 | 0.5216 | 0.0 | 82.45 Neigh | 0.043747 | 0.043747 | 0.043747 | 0.0 | 6.92 Comm | 0.018157 | 0.018157 | 0.018157 | 0.0 | 2.87 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.08 Other | | 0.04852 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24736 ave 24736 max 24736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24736 Ave neighs/atom = 213.241 Neighbor list builds = 83 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53643 -514.27154 -514.27154 535.84209 38.67858 185.96891 1382.8788 -514.27154 0 53700 -514.28309 -514.28309 1.4847573 -96.226069 69.694601 30.985739 -514.28309 0 53800 -514.28357 -514.28357 0.55605134 -1.9327923 2.2270068 1.3739395 -514.28357 0 53900 -514.28357 -514.28357 4.3082445 10.138298 1.2063394 1.5800959 -514.28357 0 54000 -514.28357 -514.28357 -1.6003917 -0.35052358 -4.3538365 -0.0968151 -514.28357 0 54100 -514.28357 -514.28357 0.4870913 0.69356555 0.55865285 0.20905549 -514.28357 0 54200 -514.28357 -514.28357 0.13427215 0.23778359 0.057783084 0.10724977 -514.28357 0 54300 -514.28357 -514.28357 0.03758271 0.04735517 -0.0072339476 0.072626906 -514.28357 0 54400 -514.28357 -514.28357 0.068920879 0.068032149 0.078473295 0.060257194 -514.28357 0 54500 -514.28357 -514.28357 -0.00096070035 -0.00042735138 -0.0018564812 -0.00059826851 -514.28357 0 54600 -514.28357 -514.28357 -7.3990853e-08 1.5603232e-05 8.2140499e-06 -2.4039254e-05 -514.28357 0 54700 -514.28357 -514.28357 5.4892492e-06 5.6843778e-06 5.3419868e-06 5.441383e-06 -514.28357 0 54800 -514.28357 -514.28357 -4.5319294e-08 -4.8343786e-08 -1.6445742e-08 -7.1168354e-08 -514.28357 0 54831 -514.28357 -514.28357 8.8222692e-09 9.6639546e-09 1.1470451e-08 5.3324016e-09 -514.28357 0 Loop time of 1.38903 on 1 procs for 1188 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 = -514.271540465 -514.283574484 -514.283574484 Force two-norm initial, final = 1.171 1.96447e-11 Force max component initial, final = 1.09552 9.09368e-12 Final line search alpha, max atom move = 1 9.09368e-12 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1985 | 1.1985 | 1.1985 | 0.0 | 86.29 Neigh | 0.04105 | 0.04105 | 0.04105 | 0.0 | 2.96 Comm | 0.037463 | 0.037463 | 0.037463 | 0.0 | 2.70 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.08 Other | | 0.1106 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24732 ave 24732 max 24732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24732 Ave neighs/atom = 213.207 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54831 -514.13402 -514.13402 544.26429 150.31683 195.52167 1286.9544 -514.13402 0 54900 -514.14475 -514.14475 90.009795 93.830023 13.941713 162.25765 -514.14475 0 55000 -514.14517 -514.14517 -17.173995 -16.001715 -9.3488913 -26.171378 -514.14517 0 55100 -514.14518 -514.14518 0.27195267 -0.3729321 0.19862659 0.99016351 -514.14518 0 55200 -514.14518 -514.14518 0.22419242 0.10899743 0.18594667 0.37763315 -514.14518 0 55300 -514.14518 -514.14518 0.051325909 0.038625637 0.084272699 0.031079393 -514.14518 0 55345 -514.14518 -514.14518 -0.0013732911 0.00068918996 0.01508453 -0.019893593 -514.14518 0 Loop time of 0.65005 on 1 procs for 514 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 = -514.134016601 -514.145175957 -514.145175957 Force two-norm initial, final = 1.09583 2.72468e-05 Force max component initial, final = 1.02047 1.57769e-05 Final line search alpha, max atom move = 1 1.57769e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52712 | 0.52712 | 0.52712 | 0.0 | 81.09 Neigh | 0.052954 | 0.052954 | 0.052954 | 0.0 | 8.15 Comm | 0.018871 | 0.018871 | 0.018871 | 0.0 | 2.90 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.08 Other | | 0.05049 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24712 ave 24712 max 24712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24712 Ave neighs/atom = 213.034 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55345 -514.03337 -514.03337 525.96898 257.14337 190.92315 1129.8404 -514.03337 0 55400 -514.04215 -514.04215 -83.499326 -142.77387 -46.153052 -61.571055 -514.04215 0 55500 -514.0426 -514.0426 1.9177543 -9.3603517 7.2828541 7.8307603 -514.0426 0 55600 -514.04261 -514.04261 -2.1762315 -3.5303073 -1.4397657 -1.5586214 -514.04261 0 55700 -514.04261 -514.04261 -0.061390773 0.34185896 -0.39490246 -0.13112882 -514.04261 0 55800 -514.04261 -514.04261 0.033485481 0.056266929 -0.006342547 0.050532062 -514.04261 0 55896 -514.04261 -514.04261 6.8188244e-05 -0.00068071954 0.00026323575 0.00062204853 -514.04261 0 Loop time of 0.673644 on 1 procs for 551 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 = -514.033366644 -514.042607264 -514.042607264 Force two-norm initial, final = 0.978014 8.06529e-07 Force max component initial, final = 0.896781 5.40795e-07 Final line search alpha, max atom move = 1 5.40795e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56106 | 0.56106 | 0.56106 | 0.0 | 83.29 Neigh | 0.04076 | 0.04076 | 0.04076 | 0.0 | 6.05 Comm | 0.01926 | 0.01926 | 0.01926 | 0.0 | 2.86 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.08 Other | | 0.05192 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24690 ave 24690 max 24690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24690 Ave neighs/atom = 212.845 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55896 -513.96705 -513.96705 463.1563 309.98617 165.10959 914.37315 -513.96705 0 55900 -513.9687 -513.9687 -568.21025 -1510.658 -1036.6213 842.64848 -513.9687 0 56000 -513.97346 -513.97346 -21.778002 -23.649863 -29.348857 -12.335286 -513.97346 0 56100 -513.97348 -513.97348 -5.1620011 -20.814609 6.5995893 -1.2709836 -513.97348 0 56200 -513.97349 -513.97349 0.37392504 2.6256752 -0.91088169 -0.59301836 -513.97349 0 56300 -513.97349 -513.97349 -0.014901404 -0.024377867 -0.27129767 0.25097133 -513.97349 0 56400 -513.97349 -513.97349 0.00075897843 0.00072521677 0.0016782249 -0.00012650643 -513.97349 0 56500 -513.97349 -513.97349 0.00017519666 0.00012975892 0.00027036572 0.00012546535 -513.97349 0 56600 -513.97349 -513.97349 -7.0414944e-07 3.705332e-05 5.7942366e-06 -4.4960004e-05 -513.97349 0 56621 -513.97349 -513.97349 2.5774164e-07 -1.7775762e-05 1.8952609e-05 -4.0362185e-07 -513.97349 0 Loop time of 0.859903 on 1 procs for 725 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.967051529 -513.973486927 -513.973486927 Force two-norm initial, final = 0.812016 2.09586e-08 Force max component initial, final = 0.726481 1.50705e-08 Final line search alpha, max atom move = 1 1.50705e-08 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72624 | 0.72624 | 0.72624 | 0.0 | 84.46 Neigh | 0.041232 | 0.041232 | 0.041232 | 0.0 | 4.79 Comm | 0.024125 | 0.024125 | 0.024125 | 0.0 | 2.81 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.08 Other | | 0.06742 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24682 ave 24682 max 24682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24682 Ave neighs/atom = 212.776 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56621 -513.92875 -513.92875 350.03492 283.00506 119.00331 648.09638 -513.92875 0 56700 -513.93186 -513.93186 4.6135233 -0.26579272 97.686283 -83.57992 -513.93186 0 56800 -513.93209 -513.93209 23.153594 -26.951641 29.440447 66.971975 -513.93209 0 56900 -513.93214 -513.93214 2.1841941 -2.902968 0.90707624 8.5484739 -513.93214 0 57000 -513.93214 -513.93214 -2.5747 -2.5370648 -3.3524866 -1.8345484 -513.93214 0 57100 -513.93214 -513.93214 -0.0098315027 -0.15179173 0.12505462 -0.0027573933 -513.93214 0 57200 -513.93214 -513.93214 -0.00011766617 7.3309138e-05 0.0002495692 -0.00067587686 -513.93214 0 57300 -513.93214 -513.93214 -4.6610405e-06 -6.1412694e-06 -6.4496325e-06 -1.3922196e-06 -513.93214 0 57337 -513.93214 -513.93214 -5.0653626e-09 -5.7679687e-06 7.8208809e-06 -2.0681083e-06 -513.93214 0 Loop time of 0.941671 on 1 procs for 716 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 = -513.928747323 -513.932140145 -513.932140145 Force two-norm initial, final = 0.592306 8.07674e-09 Force max component initial, final = 0.515378 6.22329e-09 Final line search alpha, max atom move = 1 6.22329e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75545 | 0.75545 | 0.75545 | 0.0 | 80.22 Neigh | 0.085975 | 0.085975 | 0.085975 | 0.0 | 9.13 Comm | 0.028195 | 0.028195 | 0.028195 | 0.0 | 2.99 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.08 Other | | 0.07118 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24658 ave 24658 max 24658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24658 Ave neighs/atom = 212.569 Neighbor list builds = 164 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57337 -513.91135 -513.91135 197.11299 180.87034 60.194796 350.27382 -513.91135 0 57400 -513.9123 -513.9123 4.1074059 32.007404 -27.854221 8.1690343 -513.9123 0 57500 -513.9124 -513.9124 -5.708562 5.0862728 -12.841738 -9.370221 -513.9124 0 57600 -513.9124 -513.9124 1.4889487 -0.079251631 3.0501896 1.495908 -513.9124 0 57700 -513.9124 -513.9124 0.0049779386 0.011179596 0.022693322 -0.018939102 -513.9124 0 57800 -513.9124 -513.9124 0.00052991925 0.00080267513 0.00083094557 -4.3862951e-05 -513.9124 0 57900 -513.9124 -513.9124 -4.8498583e-06 -2.200717e-05 9.8254737e-06 -2.367879e-06 -513.9124 0 58000 -513.9124 -513.9124 -6.9414548e-09 3.5825336e-08 3.2626791e-08 -8.9276491e-08 -513.9124 0 58039 -513.9124 -513.9124 -8.3798375e-09 -9.5370239e-09 -7.7502324e-09 -7.8522564e-09 -513.9124 0 Loop time of 0.833686 on 1 procs for 702 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 = -513.911345059 -513.912400086 -513.912400086 Force two-norm initial, final = 0.328861 1.80123e-11 Force max component initial, final = 0.27873 7.59139e-12 Final line search alpha, max atom move = 1 7.59139e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71692 | 0.71692 | 0.71692 | 0.0 | 85.99 Neigh | 0.024408 | 0.024408 | 0.024408 | 0.0 | 2.93 Comm | 0.023168 | 0.023168 | 0.023168 | 0.0 | 2.78 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.08 Other | | 0.06836 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24641 ave 24641 max 24641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24641 Ave neighs/atom = 212.422 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 : 58039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58039 -513.91016 -513.91016 23.211278 33.345052 -4.2671402 40.555922 -513.91016 0 58100 -513.91022 -513.91022 6.9031077 13.540194 20.214191 -13.045062 -513.91022 0 58200 -513.91023 -513.91023 -13.204114 -12.521283 -14.010865 -13.080193 -513.91023 0 58300 -513.91023 -513.91023 1.6517133 1.5074096 1.5025767 1.9451538 -513.91023 0 58400 -513.91023 -513.91023 -0.016661767 0.30367917 0.23561108 -0.58927555 -513.91023 0 58500 -513.91023 -513.91023 -0.0049558469 -0.021390026 0.038070231 -0.031547746 -513.91023 0 58600 -513.91023 -513.91023 -0.002817867 -0.006551674 -0.0041891384 0.0022872112 -513.91023 0 58700 -513.91023 -513.91023 -0.0022535029 -0.0033993337 -0.013362988 0.010001813 -513.91023 0 58790 -513.91023 -513.91023 -0.00029790331 -0.00023353538 -0.00022002562 -0.00044014894 -513.91023 0 Loop time of 0.842392 on 1 procs for 751 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 = -513.910161078 -513.910232407 -513.910232407 Force two-norm initial, final = 0.047495 5.42894e-07 Force max component initial, final = 0.0322843 3.50381e-07 Final line search alpha, max atom move = 1 3.50381e-07 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73521 | 0.73521 | 0.73521 | 0.0 | 87.28 Neigh | 0.015212 | 0.015212 | 0.015212 | 0.0 | 1.81 Comm | 0.023149 | 0.023149 | 0.023149 | 0.0 | 2.75 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.08 Other | | 0.06804 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24633 ave 24633 max 24633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24633 Ave neighs/atom = 212.353 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 : 58790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58790 -513.92446 -513.92446 -153.32113 -122.74072 -69.414403 -267.80828 -513.92446 0 58800 -513.92479 -513.92479 3.4260243 17.134533 -4.6858891 -2.1705712 -513.92479 0 58900 -513.9251 -513.9251 -3.3996748 -3.160137 -2.2694096 -4.7694778 -513.9251 0 59000 -513.92511 -513.92511 0.61693366 1.1576907 0.691616 0.0014942287 -513.92511 0 59100 -513.92511 -513.92511 -0.025867081 -0.17938359 0.51123844 -0.4094561 -513.92511 0 59200 -513.92511 -513.92511 0.066381657 0.49796653 -0.18896547 -0.10985609 -513.92511 0 59300 -513.92511 -513.92511 -0.0061575485 -0.019183628 0.0016499789 -0.0009389967 -513.92511 0 59319 -513.92511 -513.92511 -0.0050521238 -0.025985367 0.0081140519 0.0027149441 -513.92511 0 Loop time of 0.653002 on 1 procs for 529 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 = -513.924457258 -513.92510892 -513.92510892 Force two-norm initial, final = 0.249827 2.20445e-05 Force max component initial, final = 0.213197 2.06813e-05 Final line search alpha, max atom move = 1 2.06813e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5511 | 0.5511 | 0.5511 | 0.0 | 84.39 Neigh | 0.028662 | 0.028662 | 0.028662 | 0.0 | 4.39 Comm | 0.0186 | 0.0186 | 0.0186 | 0.0 | 2.85 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.08 Other | | 0.05399 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24645 ave 24645 max 24645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24645 Ave neighs/atom = 212.457 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59319 -513.9575 -513.9575 -315.7731 -250.75115 -131.26187 -565.30626 -513.9575 0 59400 -513.95995 -513.95995 -37.571923 -20.739675 -72.129391 -19.846703 -513.95995 0 59500 -513.96018 -513.96018 -0.22144847 0.25360969 -0.083561597 -0.83439349 -513.96018 0 59600 -513.96019 -513.96019 1.0154373 1.8276143 0.4338612 0.78483646 -513.96019 0 59700 -513.96019 -513.96019 -0.014627285 -0.017315403 -0.0094313308 -0.017135121 -513.96019 0 59800 -513.96019 -513.96019 -0.00017912761 0.001916398 -0.0007296 -0.0017241809 -513.96019 0 59900 -513.96019 -513.96019 4.8836292e-06 -3.0874876e-05 6.6358661e-05 -2.0832897e-05 -513.96019 0 60000 -513.96019 -513.96019 1.4638493e-07 1.0918607e-07 2.8870524e-07 4.1263486e-08 -513.96019 0 60040 -513.96019 -513.96019 -1.4717987e-08 -1.0992056e-08 -3.2278437e-08 -8.8346931e-10 -513.96019 0 Loop time of 0.861393 on 1 procs for 721 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 = -513.957498167 -513.960185738 -513.960185738 Force two-norm initial, final = 0.521063 3.09565e-11 Force max component initial, final = 0.449899 2.56743e-11 Final line search alpha, max atom move = 1 2.56743e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72206 | 0.72206 | 0.72206 | 0.0 | 83.82 Neigh | 0.045385 | 0.045385 | 0.045385 | 0.0 | 5.27 Comm | 0.024621 | 0.024621 | 0.024621 | 0.0 | 2.86 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.08 Other | | 0.0685 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24689 ave 24689 max 24689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24689 Ave neighs/atom = 212.836 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60040 -514.01561 -514.01561 -448.59924 -319.41334 -184.94919 -841.43519 -514.01561 0 60100 -514.02095 -514.02095 -230.71186 -400.69799 -142.29597 -149.14162 -514.02095 0 60200 -514.02132 -514.02132 -4.4429092 -2.686805 -6.1981155 -4.4438072 -514.02132 0 60300 -514.02134 -514.02134 -2.3156429 -9.2549661 -0.77555495 3.0835925 -514.02134 0 60400 -514.02134 -514.02134 0.15437787 1.8737422 1.6182572 -3.0288658 -514.02134 0 60500 -514.02134 -514.02134 0.0017405005 0.02700575 0.065465784 -0.087250033 -514.02134 0 60561 -514.02134 -514.02134 -0.009607618 -0.0064412961 0.0038696011 -0.026251159 -514.02134 0 Loop time of 0.627395 on 1 procs for 521 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.015613427 -514.021336844 -514.021336844 Force two-norm initial, final = 0.758753 2.17656e-05 Force max component initial, final = 0.669255 2.0876e-05 Final line search alpha, max atom move = 1 2.0876e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50535 | 0.50535 | 0.50535 | 0.0 | 80.55 Neigh | 0.054846 | 0.054846 | 0.054846 | 0.0 | 8.74 Comm | 0.019133 | 0.019133 | 0.019133 | 0.0 | 3.05 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.08 Other | | 0.04743 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24739 ave 24739 max 24739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24739 Ave neighs/atom = 213.267 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60561 -514.10604 -514.10604 -545.89817 -320.6796 -223.39026 -1093.6247 -514.10604 0 60600 -514.11385 -514.11385 -102.38729 -154.11514 -43.619465 -109.42727 -514.11385 0 60700 -514.11508 -514.11508 2.5677204 14.687384 5.499315 -12.483537 -514.11508 0 60800 -514.11513 -514.11513 2.2980654 6.1558686 -3.1919366 3.9302643 -514.11513 0 60900 -514.11513 -514.11513 3.962758 5.317459 4.3637506 2.2070643 -514.11513 0 61000 -514.11513 -514.11513 -2.2058481 -3.646073 -1.6544001 -1.3170714 -514.11513 0 61100 -514.11513 -514.11513 -0.00033428361 -0.050800722 -0.051558982 0.10135685 -514.11513 0 61200 -514.11513 -514.11513 0.061200497 0.1047591 0.032454259 0.046388128 -514.11513 0 61300 -514.11513 -514.11513 0.0063429244 -0.009657286 0.032644046 -0.0039579869 -514.11513 0 61400 -514.11513 -514.11513 3.9931953e-05 7.2717434e-06 0.00029618509 -0.00018366098 -514.11513 0 61500 -514.11513 -514.11513 1.6523568e-07 -1.38314e-07 4.4807606e-07 1.8594497e-07 -514.11513 0 61569 -514.11513 -514.11513 -1.2938248e-08 -1.6480529e-08 -1.2610061e-08 -9.7241539e-09 -514.11513 0 Loop time of 1.23653 on 1 procs for 1008 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.106039062 -514.115129654 -514.115129654 Force two-norm initial, final = 0.961446 1.99686e-11 Force max component initial, final = 0.869102 1.30849e-11 Final line search alpha, max atom move = 1 1.30849e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0327 | 1.0327 | 1.0327 | 0.0 | 83.51 Neigh | 0.066712 | 0.066712 | 0.066712 | 0.0 | 5.40 Comm | 0.035598 | 0.035598 | 0.035598 | 0.0 | 2.88 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.08 Other | | 0.1004 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24751 ave 24751 max 24751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24751 Ave neighs/atom = 213.371 Neighbor list builds = 126 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61569 -514.23439 -514.23439 -607.80421 -261.19181 -238.71888 -1323.5019 -514.23439 0 61600 -514.24482 -514.24482 -104.64778 -121.81202 -68.547032 -123.58429 -514.24482 0 61700 -514.24642 -514.24642 -7.9550871 -19.095181 -7.1859626 2.4158818 -514.24642 0 61800 -514.24648 -514.24648 -1.2228436 -7.877355 18.835853 -14.627028 -514.24648 0 61900 -514.24648 -514.24648 -1.8083515 -1.7696432 -1.4402247 -2.2151867 -514.24648 0 62000 -514.24648 -514.24648 0.082600873 0.074779747 0.084543358 0.088479515 -514.24648 0 62100 -514.24648 -514.24648 0.020878052 0.0037937126 -0.021206314 0.080046758 -514.24648 0 62200 -514.24648 -514.24648 0.098150813 0.081992978 0.24948046 -0.037020998 -514.24648 0 62300 -514.24648 -514.24648 -0.020649942 -0.027449724 -0.026366007 -0.0081340964 -514.24648 0 62400 -514.24648 -514.24648 -0.00022270549 4.9122391e-05 -9.387353e-05 -0.00062336534 -514.24648 0 62403 -514.24648 -514.24648 -7.633455e-05 -8.6663716e-05 6.23422e-05 -0.00020468213 -514.24648 0 Loop time of 1.01758 on 1 procs for 834 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 = -514.234389767 -514.246484288 -514.246484288 Force two-norm initial, final = 1.1361 1.94162e-07 Force max component initial, final = 1.05072 1.62468e-07 Final line search alpha, max atom move = 1 1.62468e-07 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83785 | 0.83785 | 0.83785 | 0.0 | 82.34 Neigh | 0.066979 | 0.066979 | 0.066979 | 0.0 | 6.58 Comm | 0.030574 | 0.030574 | 0.030574 | 0.0 | 3.00 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.08 Other | | 0.08122 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24763 ave 24763 max 24763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24763 Ave neighs/atom = 213.474 Neighbor list builds = 132 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62403 -514.40257 -514.40257 -636.62493 -167.07312 -232.39915 -1510.4025 -514.40257 0 62500 -514.41641 -514.41641 -84.336998 -79.898732 -89.813181 -83.299082 -514.41641 0 62600 -514.41654 -514.41654 13.28755 20.174673 7.6861047 12.001872 -514.41654 0 62700 -514.41655 -514.41655 -0.1358502 -3.9703386 0.53321065 3.0295773 -514.41655 0 62800 -514.41656 -514.41656 1.1201607 -0.15912116 -0.74414595 4.2637492 -514.41656 0 62900 -514.41656 -514.41656 0.029484733 -0.22991891 0.12225055 0.19612256 -514.41656 0 63000 -514.41656 -514.41656 0.021369333 0.084763475 0.0012182449 -0.021873722 -514.41656 0 63100 -514.41656 -514.41656 -0.020428039 -0.017953185 -0.011403515 -0.031927418 -514.41656 0 63192 -514.41656 -514.41656 -0.0035376897 -0.0037551468 -0.0039038329 -0.0029540894 -514.41656 0 Loop time of 0.964354 on 1 procs for 789 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 = -514.402569469 -514.416556452 -514.416556452 Force two-norm initial, final = 1.2758 4.9109e-06 Force max component initial, final = 1.19781 3.09316e-06 Final line search alpha, max atom move = 1 3.09316e-06 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77206 | 0.77206 | 0.77206 | 0.0 | 80.06 Neigh | 0.086776 | 0.086776 | 0.086776 | 0.0 | 9.00 Comm | 0.029623 | 0.029623 | 0.029623 | 0.0 | 3.07 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.08 Other | | 0.07502 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24787 ave 24787 max 24787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24787 Ave neighs/atom = 213.681 Neighbor list builds = 174 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63192 -514.60714 -514.60714 -633.3395 -68.859881 -207.0208 -1624.1378 -514.60714 0 63200 -514.615 -514.615 198.42737 1111.7093 -590.03785 73.610715 -514.615 0 63300 -514.62138 -514.62138 12.575519 15.285769 15.500457 6.9403294 -514.62138 0 63400 -514.62142 -514.62142 -0.011837326 -0.35364438 0.33356553 -0.015433126 -514.62142 0 63500 -514.62143 -514.62143 0.93479201 1.0919596 1.3541381 0.35827836 -514.62143 0 63600 -514.62143 -514.62143 0.32250424 -0.52256244 1.3803333 0.10974186 -514.62143 0 63700 -514.62143 -514.62143 0.3898835 0.83318184 -0.14569805 0.48216672 -514.62143 0 63800 -514.62143 -514.62143 0.18769858 0.11194489 0.64969597 -0.19854511 -514.62143 0 63900 -514.62143 -514.62143 0.11075345 0.13846096 0.15889177 0.0349076 -514.62143 0 63991 -514.62143 -514.62143 -0.0096585731 -0.049571621 0.08734357 -0.066747668 -514.62143 0 Loop time of 0.966451 on 1 procs for 799 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 = -514.607143218 -514.621426797 -514.621426797 Force two-norm initial, final = 1.36059 9.62175e-05 Force max component initial, final = 1.28665 6.91412e-05 Final line search alpha, max atom move = 1 6.91412e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80553 | 0.80553 | 0.80553 | 0.0 | 83.35 Neigh | 0.053803 | 0.053803 | 0.053803 | 0.0 | 5.57 Comm | 0.028032 | 0.028032 | 0.028032 | 0.0 | 2.90 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.09 Other | | 0.07807 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24796 ave 24796 max 24796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24796 Ave neighs/atom = 213.759 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63991 -514.83871 -514.83871 -591.31308 21.801718 -155.02592 -1640.715 -514.83871 0 64000 -514.84752 -514.84752 681.20842 653.97836 908.26953 481.37738 -514.84752 0 64100 -514.85162 -514.85162 -33.611053 -15.994563 -58.422326 -26.41627 -514.85162 0 64200 -514.85169 -514.85169 -2.7860928 -6.6266143 -3.1499032 1.4182393 -514.85169 0 64300 -514.8517 -514.8517 0.68190382 0.26907502 -0.011042257 1.7876787 -514.8517 0 64400 -514.8517 -514.8517 -0.043007093 -0.034664915 -0.012596258 -0.081760106 -514.8517 0 64500 -514.8517 -514.8517 0.0015104585 0.0014794339 -0.0011152247 0.0041671662 -514.8517 0 64560 -514.8517 -514.8517 -7.8704555e-05 3.5058919e-05 -0.00030554612 3.4373539e-05 -514.8517 0 Loop time of 0.666281 on 1 procs for 569 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 = -514.838708848 -514.851697593 -514.851697593 Force two-norm initial, final = 1.36939 2.46709e-07 Force max component initial, final = 1.29857 2.41679e-07 Final line search alpha, max atom move = 1 2.41679e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54851 | 0.54851 | 0.54851 | 0.0 | 82.32 Neigh | 0.044891 | 0.044891 | 0.044891 | 0.0 | 6.74 Comm | 0.019512 | 0.019512 | 0.019512 | 0.0 | 2.93 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.07 Other | | 0.05275 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24799 ave 24799 max 24799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24799 Ave neighs/atom = 213.784 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64560 -515.08303 -515.08303 -515.85309 85.708992 -74.600887 -1558.6674 -515.08303 0 64600 -515.09262 -515.09262 6.9016636 -14.664137 102.94242 -67.573294 -515.09262 0 64700 -515.09363 -515.09363 -22.755856 -22.444509 10.324752 -56.147809 -515.09363 0 64800 -515.09367 -515.09367 -2.8725664 -1.3815233 -1.6005959 -5.6355799 -515.09367 0 64900 -515.09367 -515.09367 -0.13291389 -0.82632485 0.2363015 0.19128169 -515.09367 0 65000 -515.09367 -515.09367 -0.88572547 -0.40331657 -0.93399573 -1.3198641 -515.09367 0 65070 -515.09367 -515.09367 -0.00066983819 0.00032709789 -0.0012368226 -0.0010997899 -515.09367 0 Loop time of 0.621964 on 1 procs for 510 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.083031326 -515.09367412 -515.09367412 Force two-norm initial, final = 1.29998 2.8259e-06 Force max component initial, final = 1.23268 9.77675e-07 Final line search alpha, max atom move = 1 9.77675e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50036 | 0.50036 | 0.50036 | 0.0 | 80.45 Neigh | 0.053936 | 0.053936 | 0.053936 | 0.0 | 8.67 Comm | 0.019384 | 0.019384 | 0.019384 | 0.0 | 3.12 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.08 Other | | 0.0477 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65070 -515.32379 -515.32379 -421.18035 103.06982 28.71874 -1395.3296 -515.32379 0 65100 -515.33112 -515.33112 -13.70836 -7.9446227 -6.7873376 -26.393121 -515.33112 0 65200 -515.33171 -515.33171 -26.819215 -43.974482 -13.757723 -22.725439 -515.33171 0 65300 -515.33172 -515.33172 -0.27904762 -0.96662558 0.54407388 -0.41459115 -515.33172 0 65400 -515.33172 -515.33172 -1.1191542 -0.87961443 -2.1202556 -0.35759274 -515.33172 0 65500 -515.33172 -515.33172 0.0045423924 0.073700961 -0.010117427 -0.049956356 -515.33172 0 65600 -515.33172 -515.33172 5.4992408e-05 4.995297e-05 -7.3446454e-05 0.00018847071 -515.33172 0 65652 -515.33172 -515.33172 0.00017800676 0.00025047101 -7.6975589e-05 0.00036052486 -515.33172 0 Loop time of 0.704982 on 1 procs for 582 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 = -515.323793949 -515.331717465 -515.331717465 Force two-norm initial, final = 1.16601 3.54828e-07 Force max component initial, final = 1.10285 2.84996e-07 Final line search alpha, max atom move = 1 2.84996e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57881 | 0.57881 | 0.57881 | 0.0 | 82.10 Neigh | 0.048568 | 0.048568 | 0.048568 | 0.0 | 6.89 Comm | 0.020621 | 0.020621 | 0.020621 | 0.0 | 2.93 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.08 Other | | 0.05628 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65652 -515.54535 -515.54535 -322.34316 64.424589 144.90362 -1176.3577 -515.54535 0 65700 -515.55048 -515.55048 -39.880831 -45.300754 -18.378017 -55.963723 -515.55048 0 65800 -515.5507 -515.5507 -9.8538817 1.2970365 -2.8563953 -28.002286 -515.5507 0 65900 -515.55071 -515.55071 -3.0823767 4.4768103 -4.8619728 -8.8619677 -515.55071 0 66000 -515.55071 -515.55071 0.2377652 -0.37809461 1.742164 -0.65077383 -515.55071 0 66100 -515.55071 -515.55071 -0.031196839 -0.037870042 -0.040438129 -0.015282346 -515.55071 0 66120 -515.55071 -515.55071 -0.0013088171 0.0081333593 0.0026886383 -0.014748449 -515.55071 0 Loop time of 0.600351 on 1 procs for 468 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 = -515.545351432 -515.550714638 -515.550714638 Force two-norm initial, final = 0.990746 1.66472e-05 Force max component initial, final = 0.929385 1.16541e-05 Final line search alpha, max atom move = 1 1.16541e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46968 | 0.46968 | 0.46968 | 0.0 | 78.23 Neigh | 0.064532 | 0.064532 | 0.064532 | 0.0 | 10.75 Comm | 0.020081 | 0.020081 | 0.020081 | 0.0 | 3.34 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.08 Other | | 0.0455 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24844 ave 24844 max 24844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24844 Ave neighs/atom = 214.172 Neighbor list builds = 128 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66120 -515.73482 -515.73482 -232.44068 -26.874691 261.69068 -932.13803 -515.73482 0 66200 -515.73808 -515.73808 -4.1044286 -13.828316 4.4548936 -2.9398629 -515.73808 0 66300 -515.7381 -515.7381 0.63527964 0.58297775 0.57846754 0.74439361 -515.7381 0 66400 -515.7381 -515.7381 -0.030281906 -0.050381568 0.15423946 -0.19470361 -515.7381 0 66500 -515.7381 -515.7381 -0.0012202263 0.010253925 0.015353383 -0.029267988 -515.7381 0 66600 -515.7381 -515.7381 -0.00015140625 -0.00013579881 -0.00011487734 -0.0002035426 -515.7381 0 66700 -515.7381 -515.7381 -1.1038226e-08 -9.3112173e-08 3.4259319e-08 2.5738175e-08 -515.7381 0 66763 -515.7381 -515.7381 -1.6569196e-09 6.6481398e-10 7.4048878e-10 -6.3760616e-09 -515.7381 0 Loop time of 0.77196 on 1 procs for 643 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 = -515.734817291 -515.738099943 -515.738099943 Force two-norm initial, final = 0.808121 1.0691e-11 Force max component initial, final = 0.736232 5.03685e-12 Final line search alpha, max atom move = 1 5.03685e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65469 | 0.65469 | 0.65469 | 0.0 | 84.81 Neigh | 0.030566 | 0.030566 | 0.030566 | 0.0 | 3.96 Comm | 0.021916 | 0.021916 | 0.021916 | 0.0 | 2.84 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.09 Other | | 0.06399 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24838 ave 24838 max 24838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24838 Ave neighs/atom = 214.121 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 : 66763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66763 -515.88337 -515.88337 -158.81676 -155.84455 367.71753 -688.32326 -515.88337 0 66800 -515.88507 -515.88507 -1.7772013 -119.67981 73.155988 41.192222 -515.88507 0 66900 -515.88515 -515.88515 -6.6997105 -0.93734103 -5.2159198 -13.945871 -515.88515 0 67000 -515.88515 -515.88515 0.3623937 0.20900448 0.063293676 0.81488293 -515.88515 0 67100 -515.88515 -515.88515 -0.0010446829 -0.0063904656 -0.0075473367 0.010803754 -515.88515 0 67200 -515.88515 -515.88515 9.983955e-07 1.1156102e-07 1.2922256e-06 1.5913999e-06 -515.88515 0 67300 -515.88515 -515.88515 -1.0490133e-08 3.2222465e-10 2.0096445e-08 -5.188907e-08 -515.88515 0 67379 -515.88515 -515.88515 3.7469053e-09 1.2541907e-09 6.5696237e-09 3.4169015e-09 -515.88515 0 Loop time of 0.707969 on 1 procs for 616 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 = -515.883365245 -515.885151591 -515.885151591 Force two-norm initial, final = 0.658656 7.5721e-12 Force max component initial, final = 0.543563 5.18656e-12 Final line search alpha, max atom move = 1 5.18656e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60284 | 0.60284 | 0.60284 | 0.0 | 85.15 Neigh | 0.025355 | 0.025355 | 0.025355 | 0.0 | 3.58 Comm | 0.020133 | 0.020133 | 0.020133 | 0.0 | 2.84 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.08 Other | | 0.05894 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24849 ave 24849 max 24849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24849 Ave neighs/atom = 214.216 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67379 -515.98666 -515.98666 -100.75123 -299.67052 455.89461 -458.47779 -515.98666 0 67400 -515.9874 -515.9874 14.181298 67.502674 -3.1437195 -21.81506 -515.9874 0 67500 -515.98749 -515.98749 -12.017713 -10.762328 1.3519802 -26.642792 -515.98749 0 67600 -515.98749 -515.98749 1.8609418 2.0782854 0.63715346 2.8673865 -515.98749 0 67700 -515.98749 -515.98749 0.38742189 1.4719276 -1.9734923 1.6638304 -515.98749 0 67800 -515.98749 -515.98749 -0.02176787 -0.078633344 0.010222487 0.0031072473 -515.98749 0 67900 -515.98749 -515.98749 0.0015162543 -0.00061892286 0.0028218037 0.0023458822 -515.98749 0 68000 -515.98749 -515.98749 7.1830986e-06 -2.7651259e-05 5.7265019e-05 -8.0644643e-06 -515.98749 0 68100 -515.98749 -515.98749 3.9445996e-08 8.5051538e-08 8.4448896e-08 -5.1162447e-08 -515.98749 0 68200 -515.98749 -515.98749 -8.7922711e-09 -9.2736167e-09 -3.5300885e-08 1.8197689e-08 -515.98749 0 68205 -515.98749 -515.98749 2.0076131e-08 8.0223164e-08 6.7510904e-09 -2.6745862e-08 -515.98749 0 Loop time of 0.954292 on 1 procs for 826 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 = -515.986659254 -515.987492769 -515.987492769 Force two-norm initial, final = 0.578481 6.78869e-11 Force max component initial, final = 0.362017 6.33485e-11 Final line search alpha, max atom move = 1 6.33485e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81389 | 0.81389 | 0.81389 | 0.0 | 85.29 Neigh | 0.032607 | 0.032607 | 0.032607 | 0.0 | 3.42 Comm | 0.027878 | 0.027878 | 0.027878 | 0.0 | 2.92 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.09 Other | | 0.07887 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24890 ave 24890 max 24890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24890 Ave neighs/atom = 214.569 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68205 -516.04467 -516.04467 -54.16507 -434.14304 521.68562 -250.0378 -516.04467 0 68300 -516.04499 -516.04499 -0.0856936 0.37892525 -1.7302097 1.0942037 -516.04499 0 68400 -516.04499 -516.04499 2.5351633 2.2340801 2.7527407 2.6186691 -516.04499 0 68500 -516.04499 -516.04499 -0.63811064 -1.5404713 0.098476122 -0.47233674 -516.04499 0 68600 -516.04499 -516.04499 -0.12163575 -0.16403383 -0.13372999 -0.067143441 -516.04499 0 68700 -516.04499 -516.04499 -0.021664384 -0.041661847 -0.0042530141 -0.019078291 -516.04499 0 68800 -516.04499 -516.04499 6.0050498e-06 7.5992975e-06 -0.00011677472 0.00012719057 -516.04499 0 68897 -516.04499 -516.04499 1.2128929e-05 8.4365831e-06 1.1594617e-05 1.6355587e-05 -516.04499 0 Loop time of 0.79467 on 1 procs for 692 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 = -516.044665358 -516.044991283 -516.044991283 Force two-norm initial, final = 0.575998 2.04007e-08 Force max component initial, final = 0.411901 1.29144e-08 Final line search alpha, max atom move = 1 1.29144e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69319 | 0.69319 | 0.69319 | 0.0 | 87.23 Neigh | 0.012342 | 0.012342 | 0.012342 | 0.0 | 1.55 Comm | 0.021479 | 0.021479 | 0.021479 | 0.0 | 2.70 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.08 Other | | 0.06688 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24920 ave 24920 max 24920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24920 Ave neighs/atom = 214.828 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 : 68897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68897 -516.06111 -516.06111 -15.081315 -538.18866 561.73895 -68.794235 -516.06111 0 68900 -516.06123 -516.06123 2.8021666 7.0294881 46.337238 -44.960226 -516.06123 0 69000 -516.06125 -516.06125 1.3696633 1.8640662 2.594263 -0.34933925 -516.06125 0 69100 -516.06125 -516.06125 0.050337141 -0.30546498 0.11665892 0.33981748 -516.06125 0 69200 -516.06125 -516.06125 0.012926294 0.047288129 0.035273097 -0.043782343 -516.06125 0 69300 -516.06125 -516.06125 -0.00028975278 -0.00064472033 -0.00065170554 0.00042716754 -516.06125 0 69400 -516.06125 -516.06125 5.1192011e-09 -1.8888615e-07 1.62144e-07 4.2099754e-08 -516.06125 0 69500 -516.06125 -516.06125 6.9930986e-09 -3.487786e-08 4.1125257e-08 1.4731899e-08 -516.06125 0 69502 -516.06125 -516.06125 5.0706666e-08 5.1007488e-08 3.0452357e-08 7.0660152e-08 -516.06125 0 Loop time of 0.664859 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 = -516.061108529 -516.06125229 -516.06125229 Force two-norm initial, final = 0.617092 7.32978e-11 Force max component initial, final = 0.443512 5.57894e-11 Final line search alpha, max atom move = 1 5.57894e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58451 | 0.58451 | 0.58451 | 0.0 | 87.92 Neigh | 0.0040741 | 0.0040741 | 0.0040741 | 0.0 | 0.61 Comm | 0.019765 | 0.019765 | 0.019765 | 0.0 | 2.97 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.08 Other | | 0.05582 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24937 ave 24937 max 24937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24937 Ave neighs/atom = 214.974 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 : 69502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69502 -516.04346 -516.04346 18.049776 5.4963348 -28.488096 77.141088 -516.04346 0 69600 -516.04348 -516.04348 0.36353747 0.16109647 0.23793371 0.69158223 -516.04348 0 69700 -516.04348 -516.04348 6.6627054e-06 -0.038503638 0.046492577 -0.0079689509 -516.04348 0 69713 -516.04348 -516.04348 -0.0039527336 0.0010323068 -0.010943451 -0.0019470561 -516.04348 0 Loop time of 0.23098 on 1 procs for 211 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 = -516.04345843 -516.043480589 -516.043480589 Force two-norm initial, final = 0.0689941 9.37011e-06 Force max component initial, final = 0.060905 8.64038e-06 Final line search alpha, max atom move = 1 8.64038e-06 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19982 | 0.19982 | 0.19982 | 0.0 | 86.51 Neigh | 0.0058398 | 0.0058398 | 0.0058398 | 0.0 | 2.53 Comm | 0.006355 | 0.006355 | 0.006355 | 0.0 | 2.75 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.08 Other | | 0.01875 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24925 ave 24925 max 24925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24925 Ave neighs/atom = 214.871 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 : 69713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69713 -516.02128 -516.02128 20.969655 -593.65917 559.7927 96.775432 -516.02128 0 69800 -516.02144 -516.02144 0.15965768 1.3432222 2.3671655 -3.2314146 -516.02144 0 69900 -516.02144 -516.02144 0.029567484 -0.70193961 -0.63461051 1.4252526 -516.02144 0 70000 -516.02144 -516.02144 -0.025567898 0.015421305 0.10418694 -0.19631193 -516.02144 0 70100 -516.02144 -516.02144 0.0037311915 0.0078426953 0.00087827278 0.0024726065 -516.02144 0 70199 -516.02144 -516.02144 -2.4647188e-05 0.00018293733 -0.00016471283 -9.216606e-05 -516.02144 0 Loop time of 0.551635 on 1 procs for 486 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.021275897 -516.021444716 -516.021444716 Force two-norm initial, final = 0.64947 2.85624e-07 Force max component initial, final = 0.468715 1.4448e-07 Final line search alpha, max atom move = 1 1.4448e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48153 | 0.48153 | 0.48153 | 0.0 | 87.29 Neigh | 0.0080793 | 0.0080793 | 0.0080793 | 0.0 | 1.46 Comm | 0.015431 | 0.015431 | 0.015431 | 0.0 | 2.80 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.08 Other | | 0.04605 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24905 ave 24905 max 24905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24905 Ave neighs/atom = 214.698 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 : 70199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70199 -515.97338 -515.97338 55.083066 -596.3617 545.69964 215.91126 -515.97338 0 70200 -515.97352 -515.97352 -91.984383 -79.654507 -62.825326 -133.47332 -515.97352 0 70300 -515.97367 -515.97367 -0.79148605 -3.2905629 -3.4087686 4.3248734 -515.97367 0 70400 -515.97367 -515.97367 -0.58211474 -1.7768175 1.0548111 -1.0243379 -515.97367 0 70500 -515.97367 -515.97367 0.85124498 1.1010305 1.1952151 0.2574894 -515.97367 0 70600 -515.97367 -515.97367 -0.069749105 -0.052937701 -0.078515511 -0.077794103 -515.97367 0 70637 -515.97367 -515.97367 0.020758041 0.018475824 0.021306119 0.022492181 -515.97367 0 Loop time of 0.512831 on 1 procs for 438 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 = -515.973380221 -515.973672366 -515.973672366 Force two-norm initial, final = 0.663604 3.88425e-05 Force max component initial, final = 0.470854 1.77578e-05 Final line search alpha, max atom move = 1 1.77578e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44301 | 0.44301 | 0.44301 | 0.0 | 86.38 Neigh | 0.013694 | 0.013694 | 0.013694 | 0.0 | 2.67 Comm | 0.01404 | 0.01404 | 0.01404 | 0.0 | 2.74 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.09 Other | | 0.04155 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24921 ave 24921 max 24921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24921 Ave neighs/atom = 214.836 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 : 70637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70637 -515.9093 -515.9093 90.280332 -542.52809 506.39669 306.9724 -515.9093 0 70700 -515.90972 -515.90972 5.5557124 5.0095732 10.268227 1.3893366 -515.90972 0 70800 -515.90973 -515.90973 -0.37177204 -0.47103984 -0.29566796 -0.34860831 -515.90973 0 70900 -515.90973 -515.90973 -0.043140786 -0.052850958 0.011652831 -0.088224231 -515.90973 0 71000 -515.90973 -515.90973 0.0047840071 -0.0007012487 0.044979591 -0.029926321 -515.90973 0 71020 -515.90973 -515.90973 0.016046313 0.07947074 -0.02868476 -0.0026470406 -515.90973 0 Loop time of 0.470078 on 1 procs for 383 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 = -515.909303614 -515.909726507 -515.909726507 Force two-norm initial, final = 0.639877 6.69554e-05 Force max component initial, final = 0.428364 6.27679e-05 Final line search alpha, max atom move = 1 6.27679e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39818 | 0.39818 | 0.39818 | 0.0 | 84.71 Neigh | 0.019198 | 0.019198 | 0.019198 | 0.0 | 4.08 Comm | 0.013203 | 0.013203 | 0.013203 | 0.0 | 2.81 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.08 Other | | 0.03906 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24914 ave 24914 max 24914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24914 Ave neighs/atom = 214.776 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71020 -515.83867 -515.83867 126.94348 -437.53919 444.96796 373.40168 -515.83867 0 71100 -515.83918 -515.83918 -1.8268017 -9.7930919 4.4896212 -0.1769343 -515.83918 0 71200 -515.83919 -515.83919 -0.48051737 -0.066563754 -3.5893598 2.2143715 -515.83919 0 71300 -515.83919 -515.83919 -0.044230537 0.10869943 -0.13136917 -0.11002187 -515.83919 0 71400 -515.83919 -515.83919 0.00036359718 3.4614814e-05 0.00075252871 0.00030364801 -515.83919 0 71500 -515.83919 -515.83919 4.7398032e-07 1.3902001e-06 1.1153885e-08 2.0586939e-08 -515.83919 0 71574 -515.83919 -515.83919 5.9668735e-09 6.7296822e-09 1.0240879e-08 9.3005902e-10 -515.83919 0 Loop time of 0.634279 on 1 procs for 554 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.838671855 -515.839185359 -515.839185359 Force two-norm initial, final = 0.582458 2.49594e-11 Force max component initial, final = 0.351352 8.08561e-12 Final line search alpha, max atom move = 1 8.08561e-12 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54536 | 0.54536 | 0.54536 | 0.0 | 85.98 Neigh | 0.018609 | 0.018609 | 0.018609 | 0.0 | 2.93 Comm | 0.017641 | 0.017641 | 0.017641 | 0.0 | 2.78 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.09 Other | | 0.052 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24912 ave 24912 max 24912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24912 Ave neighs/atom = 214.759 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 : 71574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71574 -515.7702 -515.7702 159.19297 -298.73838 365.76136 410.55593 -515.7702 0 71600 -515.77067 -515.77067 -3.3886462 33.591977 -22.725952 -21.031964 -515.77067 0 71700 -515.77073 -515.77073 5.0873247 7.6474566 5.8966269 1.7178906 -515.77073 0 71800 -515.77073 -515.77073 -1.199059 1.0660175 -0.92656523 -3.7366293 -515.77073 0 71900 -515.77073 -515.77073 0.010059403 1.3217153 -0.23463891 -1.0568982 -515.77073 0 72000 -515.77073 -515.77073 -0.0013275424 -0.030367802 0.0042513115 0.022133864 -515.77073 0 72100 -515.77073 -515.77073 -0.00058672214 -0.00044796437 -0.00095917068 -0.00035303138 -515.77073 0 72200 -515.77073 -515.77073 -1.1218783e-05 -4.1291882e-06 -1.1383481e-05 -1.814368e-05 -515.77073 0 72300 -515.77073 -515.77073 4.9921335e-09 1.8674175e-09 -1.0650701e-08 2.3759684e-08 -515.77073 0 72332 -515.77073 -515.77073 3.8947317e-08 5.7314412e-08 2.9035633e-08 3.0491905e-08 -515.77073 0 Loop time of 0.900587 on 1 procs for 758 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 = -515.770200503 -515.770733408 -515.770733408 Force two-norm initial, final = 0.503897 6.1574e-11 Force max component initial, final = 0.324206 4.52711e-11 Final line search alpha, max atom move = 1 4.52711e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77642 | 0.77642 | 0.77642 | 0.0 | 86.21 Neigh | 0.023999 | 0.023999 | 0.023999 | 0.0 | 2.66 Comm | 0.024775 | 0.024775 | 0.024775 | 0.0 | 2.75 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.08 Other | | 0.07448 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24920 ave 24920 max 24920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24920 Ave neighs/atom = 214.828 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 : 72332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72332 -515.71093 -515.71093 173.59764 -161.58584 272.70185 409.6769 -515.71093 0 72400 -515.71139 -515.71139 8.9331363 32.721524 7.3818509 -13.303966 -515.71139 0 72500 -515.71139 -515.71139 0.1070668 -0.16902367 0.85301784 -0.36279378 -515.71139 0 72600 -515.71139 -515.71139 0.031646589 0.49112938 -0.10230657 -0.29388304 -515.71139 0 72700 -515.71139 -515.71139 0.113515 0.1853557 0.031716143 0.12347315 -515.71139 0 72800 -515.71139 -515.71139 -0.00018611181 0.0013271677 -0.0003525685 -0.0015329346 -515.71139 0 72812 -515.71139 -515.71139 -5.5186534e-05 -5.5033727e-05 -0.00041081338 0.0003002875 -515.71139 0 Loop time of 0.563545 on 1 procs for 480 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 = -515.710930437 -515.711394449 -515.711394449 Force two-norm initial, final = 0.418581 1.30278e-06 Force max component initial, final = 0.323545 3.24462e-07 Final line search alpha, max atom move = 1 3.24462e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4818 | 0.4818 | 0.4818 | 0.0 | 85.49 Neigh | 0.020386 | 0.020386 | 0.020386 | 0.0 | 3.62 Comm | 0.016111 | 0.016111 | 0.016111 | 0.0 | 2.86 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.08 Other | | 0.0447 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24920 ave 24920 max 24920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24920 Ave neighs/atom = 214.828 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 : 72812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72812 -515.66602 -515.66602 155.5072 -69.930973 168.71806 367.73451 -515.66602 0 72900 -515.66633 -515.66633 -10.497553 -42.805394 -20.847124 32.159857 -515.66633 0 73000 -515.66633 -515.66633 0.3641297 0.28961268 0.17349289 0.62928354 -515.66633 0 73100 -515.66633 -515.66633 0.081411211 0.094550115 0.014681324 0.13500219 -515.66633 0 73200 -515.66633 -515.66633 -0.00094406896 0.0063043408 0.0012181669 -0.010354715 -515.66633 0 73300 -515.66633 -515.66633 -6.5470933e-07 2.7894341e-06 1.456144e-06 -6.2097061e-06 -515.66633 0 73396 -515.66633 -515.66633 -1.5036989e-08 -1.6697634e-08 -1.6709163e-08 -1.1704169e-08 -515.66633 0 Loop time of 0.696661 on 1 procs for 584 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 = -515.666016256 -515.666334852 -515.666334852 Force two-norm initial, final = 0.331346 2.91782e-11 Force max component initial, final = 0.290455 1.31989e-11 Final line search alpha, max atom move = 1 1.31989e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59669 | 0.59669 | 0.59669 | 0.0 | 85.65 Neigh | 0.025069 | 0.025069 | 0.025069 | 0.0 | 3.60 Comm | 0.018939 | 0.018939 | 0.018939 | 0.0 | 2.72 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.08 Other | | 0.05533 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73396 -515.63874 -515.63874 108.96894 -24.059161 58.751199 292.2148 -515.63874 0 73400 -515.63876 -515.63876 -93.064726 -156.49082 -211.34926 88.645911 -515.63876 0 73500 -515.63889 -515.63889 0.31335146 1.3812574 1.2837779 -1.724981 -515.63889 0 73600 -515.63889 -515.63889 1.4274034 0.96461132 0.58927008 2.7283289 -515.63889 0 73700 -515.63889 -515.63889 0.0047570226 0.023537915 0.0062180106 -0.015484858 -515.63889 0 73706 -515.63889 -515.63889 0.031435539 0.01771837 0.022716598 0.053871649 -515.63889 0 Loop time of 0.381504 on 1 procs for 310 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 = -515.638735443 -515.638892657 -515.638892657 Force two-norm initial, final = 0.239633 4.91084e-05 Force max component initial, final = 0.23083 4.25538e-05 Final line search alpha, max atom move = 1 4.25538e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32534 | 0.32534 | 0.32534 | 0.0 | 85.28 Neigh | 0.014184 | 0.014184 | 0.014184 | 0.0 | 3.72 Comm | 0.010561 | 0.010561 | 0.010561 | 0.0 | 2.77 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.08 Other | | 0.03103 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776 ave 4776 max 4776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24877 ave 24877 max 24877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24877 Ave neighs/atom = 214.457 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 : 73706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73706 -515.63041 -515.63041 46.546633 -1.7564341 -51.892581 193.28891 -515.63041 0 73800 -515.63046 -515.63046 1.1685807 0.51514455 1.9225911 1.0680063 -515.63046 0 73900 -515.63046 -515.63046 0.26611193 0.86959922 -0.16715078 0.095887348 -515.63046 0 74000 -515.63046 -515.63046 0.080251417 -0.052590441 0.25668203 0.036662664 -515.63046 0 74100 -515.63046 -515.63046 0.022429682 0.035826898 0.0087019309 0.022760216 -515.63046 0 74200 -515.63046 -515.63046 3.2633736e-05 3.0165456e-05 3.2971161e-05 3.4764591e-05 -515.63046 0 74300 -515.63046 -515.63046 2.3921214e-07 3.2603404e-07 1.8659706e-07 2.0500531e-07 -515.63046 0 74352 -515.63046 -515.63046 5.0789295e-09 -1.9507721e-08 1.2372438e-08 2.2372071e-08 -515.63046 0 Loop time of 0.754594 on 1 procs for 646 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 = -515.630410974 -515.630462769 -515.630462769 Force two-norm initial, final = 0.159266 2.69206e-11 Force max component initial, final = 0.152697 1.76731e-11 Final line search alpha, max atom move = 1 1.76731e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6651 | 0.6651 | 0.6651 | 0.0 | 88.14 Neigh | 0.0077181 | 0.0077181 | 0.0077181 | 0.0 | 1.02 Comm | 0.019667 | 0.019667 | 0.019667 | 0.0 | 2.61 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.08 Other | | 0.06136 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24879 ave 24879 max 24879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24879 Ave neighs/atom = 214.474 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 : 74352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74352 -515.64053 -515.64053 -18.973602 21.895586 -159.22065 80.404257 -515.64053 0 74400 -515.64057 -515.64057 -4.1127019 -11.117193 -1.0027103 -0.21820276 -515.64057 0 74500 -515.64057 -515.64057 -0.42066605 -1.7651806 0.6960647 -0.19288224 -515.64057 0 74600 -515.64057 -515.64057 -0.41862534 -1.3835207 -0.58604292 0.71368764 -515.64057 0 74700 -515.64057 -515.64057 -0.12855706 -0.33123076 -0.36598229 0.31154186 -515.64057 0 74797 -515.64057 -515.64057 0.034149555 -0.0063898358 0.039739395 0.069099106 -515.64057 0 Loop time of 0.496753 on 1 procs for 445 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 = -515.640528969 -515.640572332 -515.640572332 Force two-norm initial, final = 0.146544 6.60465e-05 Force max component initial, final = 0.125788 5.45871e-05 Final line search alpha, max atom move = 1 5.45871e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44054 | 0.44054 | 0.44054 | 0.0 | 88.68 Neigh | 0.0018382 | 0.0018382 | 0.0018382 | 0.0 | 0.37 Comm | 0.013055 | 0.013055 | 0.013055 | 0.0 | 2.63 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.09 Other | | 0.0408 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 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 : 74797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74797 -515.66699 -515.66699 -70.563481 77.48257 -259.09806 -30.074955 -515.66699 0 74800 -515.66703 -515.66703 84.720439 -112.52087 250.57581 116.10637 -515.66703 0 74900 -515.66712 -515.66712 -0.046720954 0.6788505 0.44552406 -1.2645374 -515.66712 0 75000 -515.66712 -515.66712 1.0512503 0.78031212 0.73175504 1.6416838 -515.66712 0 75100 -515.66712 -515.66712 -0.044766717 0.059882973 0.033601522 -0.22778464 -515.66712 0 75200 -515.66712 -515.66712 0.012172897 0.0030352744 0.012204615 0.021278801 -515.66712 0 75300 -515.66712 -515.66712 0.0049075614 -0.00013563133 0.0024048957 0.01245342 -515.66712 0 75324 -515.66712 -515.66712 2.4954534e-05 -0.00014508143 -1.9910119e-05 0.00023985515 -515.66712 0 Loop time of 0.637372 on 1 procs for 527 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 = -515.666994516 -515.667117714 -515.667117714 Force two-norm initial, final = 0.223534 2.58982e-07 Force max component initial, final = 0.20469 1.8948e-07 Final line search alpha, max atom move = 1 1.8948e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55915 | 0.55915 | 0.55915 | 0.0 | 87.73 Neigh | 0.0063686 | 0.0063686 | 0.0063686 | 0.0 | 1.00 Comm | 0.017428 | 0.017428 | 0.017428 | 0.0 | 2.73 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.08 Other | | 0.05378 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24908 ave 24908 max 24908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24908 Ave neighs/atom = 214.724 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75324 -515.70634 -515.70634 -95.188149 182.28918 -348.17339 -119.68024 -515.70634 0 75400 -515.70658 -515.70658 0.79222836 0.81023143 0.91767031 0.64878332 -515.70658 0 75500 -515.70658 -515.70658 -0.5775198 -0.36914518 -0.43336779 -0.93004641 -515.70658 0 75600 -515.70658 -515.70658 -0.0080586851 -0.02490435 0.0089888908 -0.0082605965 -515.70658 0 75700 -515.70658 -515.70658 -1.349187e-05 0.00017501025 -0.0003823822 0.00016689634 -515.70658 0 75800 -515.70658 -515.70658 -5.5449201e-07 -9.2558685e-07 -1.8059271e-07 -5.5729649e-07 -515.70658 0 75882 -515.70658 -515.70658 -1.1112324e-08 -1.8008305e-08 -5.3404828e-09 -9.9881838e-09 -515.70658 0 Loop time of 0.638998 on 1 procs for 558 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 = -515.706339523 -515.706575936 -515.706575936 Force two-norm initial, final = 0.333899 1.86479e-11 Force max component initial, final = 0.275047 1.42237e-11 Final line search alpha, max atom move = 1 1.42237e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56389 | 0.56389 | 0.56389 | 0.0 | 88.25 Neigh | 0.0065045 | 0.0065045 | 0.0065045 | 0.0 | 1.02 Comm | 0.017127 | 0.017127 | 0.017127 | 0.0 | 2.68 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.09 Other | | 0.0508 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24918 ave 24918 max 24918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24918 Ave neighs/atom = 214.81 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 : 75882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75882 -515.75352 -515.75352 -99.101657 306.3017 -425.007 -178.59967 -515.75352 0 75900 -515.75382 -515.75382 -13.445411 -5.3621354 -1.0038265 -33.97027 -515.75382 0 76000 -515.75384 -515.75384 0.2633055 0.59054012 0.39964275 -0.20026637 -515.75384 0 76100 -515.75384 -515.75384 0.0047610329 -0.55586381 -0.010330598 0.5804775 -515.75384 0 76200 -515.75384 -515.75384 0.011350899 0.25210655 0.038597722 -0.25665158 -515.75384 0 76300 -515.75384 -515.75384 -0.093606094 -0.17194736 -0.040119471 -0.068751456 -515.75384 0 76400 -515.75384 -515.75384 -0.0003920894 -0.00031794941 -6.0429347e-05 -0.00079788945 -515.75384 0 76419 -515.75384 -515.75384 0.00078593356 -0.0058979961 0.00046757992 0.0077882169 -515.75384 0 Loop time of 0.630225 on 1 procs for 537 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 = -515.753521122 -515.753844896 -515.753844896 Force two-norm initial, final = 0.445496 7.76081e-06 Force max component initial, final = 0.33572 6.15199e-06 Final line search alpha, max atom move = 1 6.15199e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54887 | 0.54887 | 0.54887 | 0.0 | 87.09 Neigh | 0.013101 | 0.013101 | 0.013101 | 0.0 | 2.08 Comm | 0.016844 | 0.016844 | 0.016844 | 0.0 | 2.67 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.08 Other | | 0.05079 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24933 ave 24933 max 24933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24933 Ave neighs/atom = 214.94 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76419 -515.80166 -515.80166 -88.690623 420.06314 -486.87987 -199.25514 -515.80166 0 76500 -515.802 -515.802 2.9263875 1.89997 13.928662 -7.0494696 -515.802 0 76600 -515.80201 -515.80201 -0.23429069 -1.0049986 1.3027348 -1.0006082 -515.80201 0 76700 -515.80201 -515.80201 0.15914126 0.0014706978 0.15009369 0.3258594 -515.80201 0 76800 -515.80201 -515.80201 -6.0951399e-05 0.00011684718 -0.00049477114 0.00019506976 -515.80201 0 76900 -515.80201 -515.80201 -6.1390749e-07 -6.2366586e-07 -2.7459786e-06 1.527922e-06 -515.80201 0 76998 -515.80201 -515.80201 -1.8374334e-10 1.8566681e-09 -6.4349947e-10 -1.7643986e-09 -515.80201 0 Loop time of 0.699646 on 1 procs for 579 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 = -515.801662801 -515.802005226 -515.802005226 Force two-norm initial, final = 0.537914 1.23622e-11 Force max component initial, final = 0.384565 2.72899e-12 Final line search alpha, max atom move = 1 2.72899e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60102 | 0.60102 | 0.60102 | 0.0 | 85.90 Neigh | 0.023023 | 0.023023 | 0.023023 | 0.0 | 3.29 Comm | 0.019047 | 0.019047 | 0.019047 | 0.0 | 2.72 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.08 Other | | 0.05589 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24917 ave 24917 max 24917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24917 Ave neighs/atom = 214.802 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76998 -515.84238 -515.84238 -65.507118 508.39291 -529.677 -175.23726 -515.84238 0 77000 -515.84249 -515.84249 -30.200258 -35.127751 -38.021112 -17.451913 -515.84249 0 77100 -515.84266 -515.84266 6.4929525 7.1383098 2.366212 9.9743357 -515.84266 0 77200 -515.84266 -515.84266 -1.3082993 0.76703965 -3.8330861 -0.85885161 -515.84266 0 77300 -515.84266 -515.84266 -0.81683588 -0.54581361 -0.022037023 -1.882657 -515.84266 0 77400 -515.84266 -515.84266 0.0035806535 0.046585331 -0.012159206 -0.023684165 -515.84266 0 77483 -515.84266 -515.84266 0.0012008193 -0.00036972155 0.0031205575 0.00085162187 -515.84266 0 Loop time of 0.572907 on 1 procs for 485 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 = -515.842375437 -515.842657255 -515.842657255 Force two-norm initial, final = 0.599673 4.35755e-06 Force max component initial, final = 0.418339 2.46508e-06 Final line search alpha, max atom move = 1 2.46508e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49801 | 0.49801 | 0.49801 | 0.0 | 86.93 Neigh | 0.013943 | 0.013943 | 0.013943 | 0.0 | 2.43 Comm | 0.015198 | 0.015198 | 0.015198 | 0.0 | 2.65 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.09 Other | | 0.04513 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 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 : 77483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77483 -515.86648 -515.86648 -32.419042 557.51235 -549.57534 -105.19414 -515.86648 0 77500 -515.86665 -515.86665 -5.1691546 -0.35775229 0.38917824 -15.53889 -515.86665 0 77600 -515.86666 -515.86666 2.6407856 -0.077277251 3.0583998 4.9412344 -515.86666 0 77700 -515.86666 -515.86666 -0.89067924 -0.92604733 -1.7969705 0.050980109 -515.86666 0 77800 -515.86666 -515.86666 -0.46414373 -1.0764862 -0.57896286 0.26301792 -515.86666 0 77900 -515.86666 -515.86666 0.12220527 0.12463703 0.13866533 0.10331344 -515.86666 0 78000 -515.86666 -515.86666 -0.00017956356 -0.0014177262 -0.0016123623 0.0024913978 -515.86666 0 78081 -515.86666 -515.86666 3.7075195e-06 4.5878718e-07 4.9035937e-06 5.7601776e-06 -515.86666 0 Loop time of 0.686093 on 1 procs for 598 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 = -515.86647984 -515.866660772 -515.866660772 Force two-norm initial, final = 0.624918 1.53659e-08 Force max component initial, final = 0.440299 4.54921e-09 Final line search alpha, max atom move = 1 4.54921e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59875 | 0.59875 | 0.59875 | 0.0 | 87.27 Neigh | 0.013898 | 0.013898 | 0.013898 | 0.0 | 2.03 Comm | 0.017964 | 0.017964 | 0.017964 | 0.0 | 2.62 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.08 Other | | 0.05481 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24900 ave 24900 max 24900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24900 Ave neighs/atom = 214.655 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 : 78081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78081 -515.86499 -515.86499 6.9445987 557.57234 -543.85097 7.1124302 -515.86499 0 78100 -515.86511 -515.86511 0.23175721 1.4883571 -0.10795526 -0.68513026 -515.86511 0 78200 -515.86511 -515.86511 -0.12437336 0.68730678 -1.0800166 0.019589789 -515.86511 0 78300 -515.86511 -515.86511 -0.014536859 -0.21242717 0.33322654 -0.16440995 -515.86511 0 78400 -515.86511 -515.86511 -0.084988797 -0.016669528 -0.14065065 -0.097646212 -515.86511 0 78500 -515.86511 -515.86511 -0.0013602676 0.001226527 6.2673184e-05 -0.0053700028 -515.86511 0 78600 -515.86511 -515.86511 -5.7056602e-07 -4.7988538e-07 -6.6521065e-07 -5.6660203e-07 -515.86511 0 78700 -515.86511 -515.86511 1.4868164e-08 1.5969425e-08 7.367439e-08 -4.5039324e-08 -515.86511 0 78707 -515.86511 -515.86511 1.6255351e-08 7.6128539e-09 1.6995283e-08 2.4157917e-08 -515.86511 0 Loop time of 0.703055 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 = -515.864987305 -515.865112569 -515.865112569 Force two-norm initial, final = 0.615267 2.82578e-11 Force max component initial, final = 0.440334 1.90784e-11 Final line search alpha, max atom move = 1 1.90784e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62711 | 0.62711 | 0.62711 | 0.0 | 89.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018025 | 0.018025 | 0.018025 | 0.0 | 2.56 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.08 Other | | 0.05718 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24902 ave 24902 max 24902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24902 Ave neighs/atom = 214.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78707 -515.83021 -515.83021 49.256877 505.57783 -511.56253 153.75534 -515.83021 0 78800 -515.83044 -515.83044 0.065906933 3.3109217 -2.8085733 -0.30462754 -515.83044 0 78900 -515.83044 -515.83044 -0.29939305 -1.1149214 1.4847353 -1.2679931 -515.83044 0 79000 -515.83044 -515.83044 -0.18390822 -0.61633206 -0.0048761853 0.069483596 -515.83044 0 79100 -515.83044 -515.83044 0.0025655879 0.013570657 0.0013716072 -0.0072455004 -515.83044 0 79200 -515.83044 -515.83044 0.00022018586 0.00049887458 0.00041888822 -0.00025720521 -515.83044 0 79222 -515.83044 -515.83044 0.0008901035 0.0008087755 0.00061601156 0.0012455234 -515.83044 0 Loop time of 0.588404 on 1 procs for 515 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.830214174 -515.830443113 -515.830443113 Force two-norm initial, final = 0.583446 1.27199e-06 Force max component initial, final = 0.404 9.83614e-07 Final line search alpha, max atom move = 1 9.83614e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51393 | 0.51393 | 0.51393 | 0.0 | 87.34 Neigh | 0.01231 | 0.01231 | 0.01231 | 0.0 | 2.09 Comm | 0.015379 | 0.015379 | 0.015379 | 0.0 | 2.61 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.08 Other | | 0.04617 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24900 ave 24900 max 24900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24900 Ave neighs/atom = 214.655 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 : 79222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79222 -515.75687 -515.75687 92.314183 406.92352 -454.0471 324.06614 -515.75687 0 79300 -515.75745 -515.75745 -13.267743 -24.105936 -13.489186 -2.2081073 -515.75745 0 79400 -515.75747 -515.75747 -0.50561667 -0.70161277 -0.14598893 -0.66924829 -515.75747 0 79500 -515.75748 -515.75748 -0.99780183 -1.8324794 -1.5705213 0.40959523 -515.75748 0 79600 -515.75748 -515.75748 0.0077031006 -0.028596562 0.066898958 -0.015193094 -515.75748 0 79644 -515.75748 -515.75748 -0.0060370914 -0.0078122146 -0.0087258632 -0.0015731965 -515.75748 0 Loop time of 0.544928 on 1 procs for 422 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 = -515.756868071 -515.757475551 -515.757475551 Force two-norm initial, final = 0.556349 1.07816e-05 Force max component initial, final = 0.358593 6.89351e-06 Final line search alpha, max atom move = 1 6.89351e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44749 | 0.44749 | 0.44749 | 0.0 | 82.12 Neigh | 0.040225 | 0.040225 | 0.040225 | 0.0 | 7.38 Comm | 0.015558 | 0.015558 | 0.015558 | 0.0 | 2.85 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.08 Other | | 0.04116 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79644 -515.64293 -515.64293 135.48942 275.14228 -375.05839 506.38437 -515.64293 0 79700 -515.64424 -515.64424 1.3631947 0.44582874 -14.102486 17.746242 -515.64424 0 79800 -515.64428 -515.64428 -2.9650734 -1.7292368 -4.6142005 -2.551783 -515.64428 0 79900 -515.64428 -515.64428 -0.43068151 -0.64480845 -0.23904538 -0.40819069 -515.64428 0 80000 -515.64428 -515.64428 -0.0011152302 -0.0008485431 -0.0012191803 -0.0012779672 -515.64428 0 80100 -515.64428 -515.64428 -1.307851e-07 1.4629796e-07 1.4812299e-06 -2.0198832e-06 -515.64428 0 80200 -515.64428 -515.64428 -1.520148e-08 4.8948591e-09 -2.005024e-08 -3.044906e-08 -515.64428 0 80217 -515.64428 -515.64428 3.1206547e-08 4.643218e-08 2.0755085e-08 2.6432374e-08 -515.64428 0 Loop time of 0.701762 on 1 procs for 573 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 = -515.642933502 -515.64428251 -515.64428251 Force two-norm initial, final = 0.568909 4.59319e-11 Force max component initial, final = 0.399961 3.6676e-11 Final line search alpha, max atom move = 1 3.6676e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59339 | 0.59339 | 0.59339 | 0.0 | 84.56 Neigh | 0.033603 | 0.033603 | 0.033603 | 0.0 | 4.79 Comm | 0.019775 | 0.019775 | 0.019775 | 0.0 | 2.82 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.07 Other | | 0.05433 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24905 ave 24905 max 24905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24905 Ave neighs/atom = 214.698 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80217 -515.49021 -515.49021 179.9341 130.18541 -280.45358 690.07047 -515.49021 0 80300 -515.4927 -515.4927 -12.510571 -28.491205 -19.05422 10.013711 -515.4927 0 80400 -515.4927 -515.4927 -0.15529173 -0.18685252 -0.13984574 -0.13917692 -515.4927 0 80500 -515.4927 -515.4927 0.10800616 0.12340305 -0.052258522 0.25287395 -515.4927 0 80600 -515.4927 -515.4927 0.0023638881 -0.021434186 0.0021695519 0.026356299 -515.4927 0 80700 -515.4927 -515.4927 2.6417981e-06 -3.7574816e-06 -2.1447998e-06 1.3827676e-05 -515.4927 0 80800 -515.4927 -515.4927 -7.4803536e-07 -2.4358488e-07 -1.1717249e-06 -8.2879633e-07 -515.4927 0 80852 -515.4927 -515.4927 7.3206489e-09 8.7971136e-09 6.3355668e-09 6.8292663e-09 -515.4927 0 Loop time of 0.759668 on 1 procs for 635 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 = -515.490212442 -515.492704103 -515.492704103 Force two-norm initial, final = 0.639688 1.28938e-11 Force max component initial, final = 0.545116 6.95072e-12 Final line search alpha, max atom move = 1 6.95072e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64216 | 0.64216 | 0.64216 | 0.0 | 84.53 Neigh | 0.036887 | 0.036887 | 0.036887 | 0.0 | 4.86 Comm | 0.021294 | 0.021294 | 0.021294 | 0.0 | 2.80 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.08 Other | | 0.05863 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80852 -515.30444 -515.30444 228.65254 -4.2280911 -177.60579 867.7915 -515.30444 0 80900 -515.30835 -515.30835 -19.011004 -12.927556 -19.021442 -25.084014 -515.30835 0 81000 -515.30844 -515.30844 -2.6715961 -4.0085906 -2.9067787 -1.0994192 -515.30844 0 81100 -515.30845 -515.30845 -4.6911919 -6.7413451 -5.4118836 -1.9203469 -515.30845 0 81200 -515.30845 -515.30845 -4.080338 -4.403724 -5.5364928 -2.3007973 -515.30845 0 81300 -515.30846 -515.30846 -0.24038254 -0.28059266 0.14866169 -0.58921665 -515.30846 0 81400 -515.30846 -515.30846 -0.25572241 -0.36556923 -0.22415153 -0.17744647 -515.30846 0 81500 -515.30846 -515.30846 -0.032481706 0.035856729 -0.14692993 0.01362808 -515.30846 0 81600 -515.30846 -515.30846 -0.0022187005 -0.010664996 0.063888415 -0.05987952 -515.30846 0 81696 -515.30846 -515.30846 -0.00013002846 0.0002912415 -0.00018833086 -0.00049299601 -515.30846 0 Loop time of 1.01562 on 1 procs for 844 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 = -515.304437328 -515.308456252 -515.308456252 Force two-norm initial, final = 0.75563 4.80057e-07 Force max component initial, final = 0.685639 3.89471e-07 Final line search alpha, max atom move = 1 3.89471e-07 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87212 | 0.87212 | 0.87212 | 0.0 | 85.87 Neigh | 0.034867 | 0.034867 | 0.034867 | 0.0 | 3.43 Comm | 0.027332 | 0.027332 | 0.027332 | 0.0 | 2.69 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.08 Other | | 0.08032 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24864 ave 24864 max 24864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24864 Ave neighs/atom = 214.345 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81696 -515.09498 -515.09498 287.03274 -102.90103 -74.28847 1038.2877 -515.09498 0 81700 -515.09838 -515.09838 -1210.9758 -1408.6245 -1538.9964 -685.3063 -515.09838 0 81800 -515.10084 -515.10084 -10.404555 -33.672232 1.9755117 0.48305603 -515.10084 0 81900 -515.10086 -515.10086 7.3957036 6.8169684 5.172363 10.197779 -515.10086 0 82000 -515.10086 -515.10086 -0.61318755 -0.82767173 -0.3596484 -0.65224253 -515.10086 0 82100 -515.10086 -515.10086 -0.00043994905 -0.00739232 0.0056637339 0.00040873888 -515.10086 0 82200 -515.10086 -515.10086 -3.9267362e-06 -2.4316964e-06 -7.0601185e-06 -2.2883938e-06 -515.10086 0 82300 -515.10086 -515.10086 -1.1839073e-08 1.1499385e-08 -1.6110495e-08 -3.0906108e-08 -515.10086 0 82354 -515.10086 -515.10086 -5.3188089e-07 -2.863493e-07 -6.525911e-07 -6.5670227e-07 -515.10086 0 Loop time of 0.840834 on 1 procs for 658 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 = -515.094979479 -515.100864848 -515.100864848 Force two-norm initial, final = 0.891586 7.69078e-10 Force max component initial, final = 0.82057 5.18948e-10 Final line search alpha, max atom move = 1 5.18948e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70273 | 0.70273 | 0.70273 | 0.0 | 83.58 Neigh | 0.046559 | 0.046559 | 0.046559 | 0.0 | 5.54 Comm | 0.023835 | 0.023835 | 0.023835 | 0.0 | 2.83 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.08 Other | | 0.06693 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82354 -514.87427 -514.87427 358.52672 -145.20198 20.730834 1200.0513 -514.87427 0 82400 -514.8819 -514.8819 88.532114 42.5292 107.0358 116.03134 -514.8819 0 82500 -514.88226 -514.88226 -0.97698643 3.956732 1.5136677 -8.401359 -514.88226 0 82600 -514.88227 -514.88227 0.25194509 0.92416406 -0.40381964 0.23549087 -514.88227 0 82700 -514.88227 -514.88227 -0.11386217 -0.3593644 0.065947472 -0.04816958 -514.88227 0 82800 -514.88227 -514.88227 -0.0071914873 0.01582973 -0.049581833 0.012177642 -514.88227 0 82892 -514.88227 -514.88227 -0.00052418351 -0.00099049769 0.0007833037 -0.0013653565 -514.88227 0 Loop time of 0.630806 on 1 procs for 538 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 = -514.874270433 -514.882269658 -514.882269658 Force two-norm initial, final = 1.02582 1.48965e-06 Force max component initial, final = 0.948766 1.07939e-06 Final line search alpha, max atom move = 1 1.07939e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52873 | 0.52873 | 0.52873 | 0.0 | 83.82 Neigh | 0.035676 | 0.035676 | 0.035676 | 0.0 | 5.66 Comm | 0.018363 | 0.018363 | 0.018363 | 0.0 | 2.91 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.07 Other | | 0.04747 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82892 -514.65665 -514.65665 431.94601 -128.86801 97.184289 1327.5218 -514.65665 0 82900 -514.66339 -514.66339 947.14984 624.43943 820.03184 1396.9783 -514.66339 0 83000 -514.66662 -514.66662 32.450549 42.596441 36.717521 18.037685 -514.66662 0 83100 -514.66666 -514.66666 3.6075608 -2.3901547 10.339171 2.8736658 -514.66666 0 83200 -514.66667 -514.66667 3.9400672 0.8613624 1.3134563 9.645383 -514.66667 0 83300 -514.66667 -514.66667 0.31345738 0.11462625 -0.5849369 1.4106828 -514.66667 0 83400 -514.66667 -514.66667 -0.65734581 0.35856717 -0.8225391 -1.5080655 -514.66667 0 83500 -514.66667 -514.66667 -0.062768074 -0.029571161 -0.11331329 -0.045419774 -514.66667 0 83600 -514.66667 -514.66667 -0.00030856522 0.0014038436 -0.0022750095 -5.4529802e-05 -514.66667 0 83686 -514.66667 -514.66667 -0.00010189287 -0.0004398893 -0.00039773851 0.00053194919 -514.66667 0 Loop time of 0.974821 on 1 procs for 794 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 = -514.656654446 -514.666669995 -514.666669995 Force two-norm initial, final = 1.12931 6.3228e-07 Force max component initial, final = 1.05007 4.2077e-07 Final line search alpha, max atom move = 1 4.2077e-07 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81983 | 0.81983 | 0.81983 | 0.0 | 84.10 Neigh | 0.050076 | 0.050076 | 0.050076 | 0.0 | 5.14 Comm | 0.027508 | 0.027508 | 0.027508 | 0.0 | 2.82 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.08 Other | | 0.07646 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24780 ave 24780 max 24780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24780 Ave neighs/atom = 213.621 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83686 -514.45604 -514.45604 490.01637 -66.283011 148.97894 1387.3532 -514.45604 0 83700 -514.46454 -514.46454 -151.70057 -92.587199 -236.3088 -126.20573 -514.46454 0 83800 -514.46701 -514.46701 26.111141 19.706529 60.436786 -1.8098908 -514.46701 0 83900 -514.46719 -514.46719 20.925785 12.305736 45.165521 5.3060977 -514.46719 0 84000 -514.46732 -514.46732 11.821836 9.8017221 30.492045 -4.8282584 -514.46732 0 84100 -514.46743 -514.46743 24.72032 -7.3520682 23.297578 58.21545 -514.46743 0 84200 -514.46744 -514.46744 0.22145239 -2.7028837 3.3917317 -0.024490797 -514.46744 0 84300 -514.46744 -514.46744 0.50995009 0.56706323 1.5256158 -0.56282871 -514.46744 0 84400 -514.46744 -514.46744 -0.051936823 0.39105108 -0.16936656 -0.37749499 -514.46744 0 84500 -514.46744 -514.46744 -0.0015969788 0.00050345527 -0.0017199296 -0.0035744621 -514.46744 0 84600 -514.46744 -514.46744 -1.1588486e-05 -1.6692122e-05 -8.6809896e-06 -9.3923454e-06 -514.46744 0 84700 -514.46744 -514.46744 -4.0403084e-07 -8.5185013e-07 1.5947015e-06 -1.9549439e-06 -514.46744 0 84720 -514.46744 -514.46744 -2.7186885e-09 3.1187963e-10 -7.9945025e-09 -4.7344253e-10 -514.46744 0 Loop time of 1.34765 on 1 procs for 1034 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 = -514.456044198 -514.467436787 -514.467436787 Force two-norm initial, final = 1.17541 6.01136e-11 Force max component initial, final = 1.09812 1.39751e-11 Final line search alpha, max atom move = 1 1.39751e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.055 | 1.055 | 1.055 | 0.0 | 78.29 Neigh | 0.15233 | 0.15233 | 0.15233 | 0.0 | 11.30 Comm | 0.041301 | 0.041301 | 0.041301 | 0.0 | 3.06 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.07 Other | | 0.09774 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24756 ave 24756 max 24756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24756 Ave neighs/atom = 213.414 Neighbor list builds = 288 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84720 -514.28341 -514.28341 524.5207 28.388712 176.6188 1368.5546 -514.28341 0 84800 -514.29482 -514.29482 37.923112 162.72566 -109.34067 60.384343 -514.29482 0 84900 -514.29513 -514.29513 -4.9803722 0.46301541 -6.5527536 -8.8513784 -514.29513 0 85000 -514.29514 -514.29514 -0.19594246 0.33052467 8.4859968 -9.4043489 -514.29514 0 85100 -514.29514 -514.29514 1.4746407 2.3127879 1.3115209 0.79961321 -514.29514 0 85200 -514.29514 -514.29514 0.086252106 -0.069075603 0.28870093 0.039130995 -514.29514 0 85300 -514.29514 -514.29514 0.0023695735 0.0087585284 0.0080307047 -0.0096805127 -514.29514 0 85400 -514.29514 -514.29514 0.0016294087 0.0024634243 0.00076375199 0.0016610499 -514.29514 0 85500 -514.29514 -514.29514 7.3279594e-06 -5.1711398e-06 -1.1329819e-05 3.8484837e-05 -514.29514 0 85559 -514.29514 -514.29514 -1.2759415e-07 -1.1153471e-07 -1.7456951e-07 -9.6678225e-08 -514.29514 0 Loop time of 1.04995 on 1 procs for 839 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 = -514.283410083 -514.295138104 -514.295138104 Force two-norm initial, final = 1.15794 1.84499e-10 Force max component initial, final = 1.0841 1.38387e-10 Final line search alpha, max atom move = 1 1.38387e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8835 | 0.8835 | 0.8835 | 0.0 | 84.15 Neigh | 0.051808 | 0.051808 | 0.051808 | 0.0 | 4.93 Comm | 0.029756 | 0.029756 | 0.029756 | 0.0 | 2.83 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.08 Other | | 0.08385 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24736 ave 24736 max 24736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24736 Ave neighs/atom = 213.241 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85559 -514.14539 -514.14539 534.61501 141.1956 186.54984 1276.0996 -514.14539 0 85600 -514.15543 -514.15543 -140.36575 -267.04745 -547.65441 393.60462 -514.15543 0 85700 -514.15629 -514.15629 -2.7165635 -20.606625 7.0847444 5.3721904 -514.15629 0 85800 -514.15629 -514.15629 3.0869179 2.9915181 2.2317422 4.0374933 -514.15629 0 85900 -514.1563 -514.1563 1.4247119 -0.46344395 1.1723429 3.5652369 -514.1563 0 86000 -514.1563 -514.1563 -1.8915931 -8.9181333 -5.433616 8.6769701 -514.1563 0 86100 -514.1563 -514.1563 0.0062933266 0.20944777 -0.34705619 0.1564884 -514.1563 0 86200 -514.1563 -514.1563 -0.05019688 -0.050060433 -0.067206924 -0.033323282 -514.1563 0 86300 -514.1563 -514.1563 -2.4000339e-05 9.2868016e-05 -9.5734055e-05 -6.9134978e-05 -514.1563 0 86356 -514.1563 -514.1563 3.499783e-05 4.2382159e-05 4.1292004e-05 2.1319327e-05 -514.1563 0 Loop time of 0.956512 on 1 procs for 797 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 = -514.14539479 -514.156300531 -514.156300531 Force two-norm initial, final = 1.08502 5.01586e-08 Force max component initial, final = 1.01178 3.36359e-08 Final line search alpha, max atom move = 1 3.36359e-08 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80628 | 0.80628 | 0.80628 | 0.0 | 84.29 Neigh | 0.046528 | 0.046528 | 0.046528 | 0.0 | 4.86 Comm | 0.028194 | 0.028194 | 0.028194 | 0.0 | 2.95 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.08 Other | | 0.07458 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24728 ave 24728 max 24728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24728 Ave neighs/atom = 213.172 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86356 -514.04401 -514.04401 514.73732 244.74979 180.72099 1118.7412 -514.04401 0 86400 -514.05184 -514.05184 3.3836032 86.154012 -265.49825 189.49504 -514.05184 0 86500 -514.05299 -514.05299 -3.1136284 -24.227717 13.87172 1.0151119 -514.05299 0 86600 -514.053 -514.053 9.7772584 17.269116 8.2478127 3.8148461 -514.053 0 86700 -514.053 -514.053 -0.75126426 0.48038437 -2.2201572 -0.51401997 -514.053 0 86800 -514.053 -514.053 0.095984374 0.12958154 0.085425987 0.072945591 -514.053 0 86900 -514.053 -514.053 0.17088616 0.13113047 0.32772856 0.05379946 -514.053 0 87000 -514.053 -514.053 0.04173633 0.024995355 0.060369407 0.039844228 -514.053 0 87100 -514.053 -514.053 -0.16741306 -0.31302813 -0.038703145 -0.1505079 -514.053 0 87200 -514.053 -514.053 -0.00097630047 -0.00059643213 -0.0037309923 0.001398523 -514.053 0 87300 -514.053 -514.053 -2.3974385e-06 1.5451605e-05 7.7568867e-06 -3.0400807e-05 -514.053 0 87400 -514.053 -514.053 -1.0764763e-06 -1.9834567e-06 -1.1992044e-06 -4.676786e-08 -514.053 0 87500 -514.053 -514.053 9.1319175e-09 8.2733763e-09 1.1685503e-08 7.4368733e-09 -514.053 0 87561 -514.053 -514.053 -7.1788526e-09 2.7380049e-09 -1.3986005e-08 -1.0288557e-08 -514.053 0 Loop time of 1.431 on 1 procs for 1205 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 = -514.044013478 -514.052999889 -514.052999889 Force two-norm initial, final = 0.965782 1.53635e-11 Force max component initial, final = 0.887885 1.11096e-11 Final line search alpha, max atom move = 1 1.11096e-11 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2288 | 1.2288 | 1.2288 | 0.0 | 85.87 Neigh | 0.045923 | 0.045923 | 0.045923 | 0.0 | 3.21 Comm | 0.039139 | 0.039139 | 0.039139 | 0.0 | 2.74 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.02 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.08 Other | | 0.1158 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24706 ave 24706 max 24706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24706 Ave neighs/atom = 212.983 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87561 -513.97674 -513.97674 452.52173 298.84561 155.47659 903.24298 -513.97674 0 87600 -513.98238 -513.98238 13.066984 11.290912 -14.613619 42.523657 -513.98238 0 87700 -513.98296 -513.98296 1.0524283 -5.1383508 7.969141 0.32649456 -513.98296 0 87800 -513.98297 -513.98297 1.2543756 0.66993303 0.11785838 2.9753355 -513.98297 0 87900 -513.98297 -513.98297 0.71682415 0.32538137 0.93761831 0.88747279 -513.98297 0 88000 -513.98297 -513.98297 0.09749461 0.17136691 -0.17537306 0.29648998 -513.98297 0 88100 -513.98297 -513.98297 0.0023187782 0.0013379483 0.0025043216 0.0031140649 -513.98297 0 88200 -513.98297 -513.98297 0.00062807141 0.000633062 0.00049875542 0.0007523968 -513.98297 0 88300 -513.98297 -513.98297 -1.3967169e-05 0.00012617297 -5.0116315e-05 -0.00011795816 -513.98297 0 88400 -513.98297 -513.98297 8.5538093e-09 2.0754758e-10 2.5364614e-08 8.926625e-11 -513.98297 0 88482 -513.98297 -513.98297 -4.9349232e-09 -7.1070651e-09 -5.1422741e-09 -2.5554305e-09 -513.98297 0 Loop time of 1.08663 on 1 procs for 921 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 = -513.976735098 -513.982968415 -513.982968415 Force two-norm initial, final = 0.79954 7.64424e-12 Force max component initial, final = 0.717553 5.65024e-12 Final line search alpha, max atom move = 1 5.65024e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92313 | 0.92313 | 0.92313 | 0.0 | 84.95 Neigh | 0.044882 | 0.044882 | 0.044882 | 0.0 | 4.13 Comm | 0.031509 | 0.031509 | 0.031509 | 0.0 | 2.90 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.08 Other | | 0.08601 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24690 ave 24690 max 24690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24690 Ave neighs/atom = 212.845 Neighbor list builds = 83 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88482 -513.93755 -513.93755 341.84008 274.19898 111.65848 639.66278 -513.93755 0 88500 -513.93988 -513.93988 94.333888 -159.38963 121.52708 320.86422 -513.93988 0 88600 -513.94082 -513.94082 -4.441899 -4.5781669 -5.455409 -3.2921212 -513.94082 0 88700 -513.94083 -513.94083 0.31412894 2.823383 0.81257936 -2.6935755 -513.94083 0 88800 -513.94083 -513.94083 0.19273597 3.0233221 -1.0264632 -1.418651 -513.94083 0 88900 -513.94083 -513.94083 -3.0680579 -0.99479637 -4.3126846 -3.8966927 -513.94083 0 89000 -513.94083 -513.94083 -0.024840181 -0.026016482 0.00095857594 -0.049462638 -513.94083 0 89094 -513.94083 -513.94083 0.00069887633 0.0020703737 -0.00039567957 0.00042193481 -513.94083 0 Loop time of 0.734186 on 1 procs for 612 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 = -513.937549567 -513.940834479 -513.940834479 Force two-norm initial, final = 0.58243 1.91773e-06 Force max component initial, final = 0.5086 1.64707e-06 Final line search alpha, max atom move = 1 1.64707e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61315 | 0.61315 | 0.61315 | 0.0 | 83.51 Neigh | 0.042481 | 0.042481 | 0.042481 | 0.0 | 5.79 Comm | 0.021084 | 0.021084 | 0.021084 | 0.0 | 2.87 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.08 Other | | 0.05677 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24658 ave 24658 max 24658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24658 Ave neighs/atom = 212.569 Neighbor list builds = 87 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89094 -513.9197 -513.9197 191.59163 174.93513 55.685937 344.15383 -513.9197 0 89100 -513.9201 -513.9201 7.2604592 37.752082 -4.8797419 -11.090963 -513.9201 0 89200 -513.92068 -513.92068 -3.793139 3.264112 -9.166746 -5.476783 -513.92068 0 89300 -513.92071 -513.92071 5.6254535 7.5247995 1.6205877 7.7309733 -513.92071 0 89400 -513.92071 -513.92071 -1.3942561 0.22858726 -4.7007224 0.28936674 -513.92071 0 89500 -513.92071 -513.92071 -1.0125378 -0.93002648 -0.91772407 -1.1898627 -513.92071 0 89600 -513.92071 -513.92071 -0.020146119 -0.019422628 -0.021288586 -0.019727142 -513.92071 0 89700 -513.92071 -513.92071 -0.00052015205 -0.001704824 0.0032912295 -0.0031468616 -513.92071 0 89800 -513.92071 -513.92071 -1.5696754e-06 -1.5357952e-06 -1.6199783e-06 -1.5532529e-06 -513.92071 0 89878 -513.92071 -513.92071 6.3026945e-09 2.3117599e-08 -1.5369457e-08 1.1159941e-08 -513.92071 0 Loop time of 0.934781 on 1 procs for 784 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 = -513.919699812 -513.920713809 -513.920713809 Force two-norm initial, final = 0.321813 5.22267e-10 Force max component initial, final = 0.273818 1.14197e-10 Final line search alpha, max atom move = 1 1.14197e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78838 | 0.78838 | 0.78838 | 0.0 | 84.34 Neigh | 0.045427 | 0.045427 | 0.045427 | 0.0 | 4.86 Comm | 0.02628 | 0.02628 | 0.02628 | 0.0 | 2.81 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.08 Other | | 0.07373 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24645 ave 24645 max 24645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24645 Ave neighs/atom = 212.457 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89878 -513.91868 -513.91868 20.405756 30.735125 -5.6936908 36.175832 -513.91868 0 89900 -513.91872 -513.91872 -0.022219177 17.080724 2.9656198 -20.113001 -513.91872 0 90000 -513.91874 -513.91874 -4.2217614 -2.722072 -6.4113193 -3.5318931 -513.91874 0 90100 -513.91875 -513.91875 -8.9201933 -6.7529808 -9.7714838 -10.236115 -513.91875 0 90200 -513.91875 -513.91875 0.27812699 1.3483544 -0.51895193 0.0049784752 -513.91875 0 90300 -513.91875 -513.91875 -0.0010710734 -0.014478551 -0.00070258926 0.01196792 -513.91875 0 90400 -513.91875 -513.91875 -5.2634503e-05 0.0003544297 -0.00037514607 -0.00013718714 -513.91875 0 90500 -513.91875 -513.91875 -5.2997538e-06 -6.8254983e-05 -3.1255432e-05 8.3611153e-05 -513.91875 0 90600 -513.91875 -513.91875 -3.4419745e-08 -7.818559e-08 3.7182262e-08 -6.2255908e-08 -513.91875 0 90690 -513.91875 -513.91875 -1.2704516e-08 -5.3318398e-09 -1.7657969e-08 -1.5123741e-08 -513.91875 0 Loop time of 0.937263 on 1 procs for 812 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 = -513.918679687 -513.91874708 -513.91874708 Force two-norm initial, final = 0.0438728 1.96983e-11 Force max component initial, final = 0.0287929 1.40549e-11 Final line search alpha, max atom move = 1 1.40549e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81084 | 0.81084 | 0.81084 | 0.0 | 86.51 Neigh | 0.025219 | 0.025219 | 0.025219 | 0.0 | 2.69 Comm | 0.025609 | 0.025609 | 0.025609 | 0.0 | 2.73 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.08 Other | | 0.07464 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24653 ave 24653 max 24653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24653 Ave neighs/atom = 212.526 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90690 -513.93381 -513.93381 -153.29847 -121.65066 -67.645846 -270.5989 -513.93381 0 90700 -513.93415 -513.93415 -7.7363174 -35.329785 2.7031952 9.417637 -513.93415 0 90800 -513.93445 -513.93445 12.109403 -1.4559976 44.757453 -6.9732454 -513.93445 0 90900 -513.93447 -513.93447 -1.8239076 -13.049841 3.9593706 3.6187475 -513.93447 0 91000 -513.93447 -513.93447 -0.29353943 -0.6017982 -0.60943424 0.33061415 -513.93447 0 91100 -513.93447 -513.93447 -0.18029294 -0.055403115 -0.97525338 0.48977768 -513.93447 0 91200 -513.93447 -513.93447 -0.05803456 -0.031509301 -0.05097124 -0.091623139 -513.93447 0 91300 -513.93447 -513.93447 0.002347062 0.0023682315 0.021077079 -0.016404125 -513.93447 0 91400 -513.93447 -513.93447 0.010266846 0.012916207 0.010138897 0.007745435 -513.93447 0 91449 -513.93447 -513.93447 3.7076384e-07 -0.00039442454 -0.00043161071 0.00082714754 -513.93447 0 Loop time of 0.93849 on 1 procs for 759 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 = -513.933812284 -513.93447378 -513.93447378 Force two-norm initial, final = 0.251323 1.25862e-06 Force max component initial, final = 0.215382 6.58327e-07 Final line search alpha, max atom move = 1 6.58327e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78066 | 0.78066 | 0.78066 | 0.0 | 83.18 Neigh | 0.055281 | 0.055281 | 0.055281 | 0.0 | 5.89 Comm | 0.026763 | 0.026763 | 0.026763 | 0.0 | 2.85 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.08 Other | | 0.07484 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24665 ave 24665 max 24665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24665 Ave neighs/atom = 212.629 Neighbor list builds = 103 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91449 -513.96832 -513.96832 -312.58357 -245.48459 -126.25721 -566.00892 -513.96832 0 91500 -513.97068 -513.97068 -120.94849 -10.242614 -207.83185 -144.77099 -513.97068 0 91600 -513.97097 -513.97097 -8.9351051 -9.95949 -12.693999 -4.1518265 -513.97097 0 91700 -513.97099 -513.97099 -5.1923234 -4.4232792 -4.0203665 -7.1333244 -513.97099 0 91800 -513.971 -513.971 0.30219496 0.46207997 0.28515237 0.15935253 -513.971 0 91900 -513.971 -513.971 0.098025824 0.13060649 0.078827985 0.084642994 -513.971 0 92000 -513.971 -513.971 0.01287369 0.005358077 0.019663264 0.013599729 -513.971 0 92100 -513.971 -513.971 2.5279864e-05 7.6523209e-05 2.7556042e-05 -2.8239658e-05 -513.971 0 92200 -513.971 -513.971 1.0230094e-07 -2.27001e-06 -1.4373234e-06 4.0142362e-06 -513.971 0 92286 -513.971 -513.971 -5.7817952e-08 -7.6569715e-08 -1.282449e-07 3.136076e-08 -513.971 0 Loop time of 1.0055 on 1 procs for 837 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 = -513.96832008 -513.970997274 -513.970997274 Force two-norm initial, final = 0.519344 1.24968e-10 Force max component initial, final = 0.450382 1.01989e-10 Final line search alpha, max atom move = 1 1.01989e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83697 | 0.83697 | 0.83697 | 0.0 | 83.24 Neigh | 0.059401 | 0.059401 | 0.059401 | 0.0 | 5.91 Comm | 0.028803 | 0.028803 | 0.028803 | 0.0 | 2.86 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.07 Other | | 0.07939 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24701 ave 24701 max 24701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24701 Ave neighs/atom = 212.94 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92286 -514.02834 -514.02834 -441.74159 -309.49625 -176.71259 -839.01594 -514.02834 0 92300 -514.03146 -514.03146 -295.34138 -339.18915 -265.08441 -281.7506 -514.03146 0 92400 -514.03347 -514.03347 13.546166 -17.166154 52.585535 5.2191187 -514.03347 0 92500 -514.03397 -514.03397 -11.202251 -9.2581372 -18.22778 -6.1208356 -514.03397 0 92600 -514.03397 -514.03397 -4.3935151 -6.3617274 -5.1199538 -1.6988642 -514.03397 0 92700 -514.03398 -514.03398 -0.9765954 3.7102905 -4.5872064 -2.0528704 -514.03398 0 92800 -514.03398 -514.03398 -1.1865708 -0.47018062 -1.1901458 -1.8993861 -514.03398 0 92900 -514.03398 -514.03398 -0.20377958 -0.44320226 0.0050846451 -0.17322111 -514.03398 0 93000 -514.03398 -514.03398 0.39712388 -0.60443747 1.1006632 0.69514588 -514.03398 0 93100 -514.03398 -514.03398 -0.0061744633 -0.0076048104 -0.0020124845 -0.0089060951 -514.03398 0 93200 -514.03398 -514.03398 -1.1106143e-05 3.2503546e-05 -1.1073345e-05 -5.474863e-05 -514.03398 0 93222 -514.03398 -514.03398 -2.5946908e-06 -3.7741459e-06 -5.9905339e-07 -3.410873e-06 -514.03398 0 Loop time of 1.12343 on 1 procs for 936 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 = -514.028338569 -514.033980099 -514.033980099 Force two-norm initial, final = 0.753229 5.66508e-09 Force max component initial, final = 0.667221 2.99915e-09 Final line search alpha, max atom move = 1 2.99915e-09 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93423 | 0.93423 | 0.93423 | 0.0 | 83.16 Neigh | 0.067627 | 0.067627 | 0.067627 | 0.0 | 6.02 Comm | 0.032601 | 0.032601 | 0.032601 | 0.0 | 2.90 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.08 Other | | 0.08791 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24724 ave 24724 max 24724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24724 Ave neighs/atom = 213.138 Neighbor list builds = 130 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93222 -514.12074 -514.12074 -535.64072 -306.4265 -212.27148 -1088.2242 -514.12074 0 93300 -514.12953 -514.12953 -152.04257 50.148242 -253.0908 -253.18515 -514.12953 0 93400 -514.12964 -514.12964 -56.141112 -83.585397 -23.727903 -61.110038 -514.12964 0 93500 -514.12965 -514.12965 -1.0051646 -0.80616782 -1.6298718 -0.57945406 -514.12965 0 93600 -514.12965 -514.12965 1.3122255 3.1934868 -1.010356 1.7535458 -514.12965 0 93700 -514.12965 -514.12965 2.1953715e-05 0.0011099773 0.0019627542 -0.0030068703 -514.12965 0 93800 -514.12965 -514.12965 -3.3123238e-05 0.00022656482 -0.00042280365 9.6869117e-05 -514.12965 0 93900 -514.12965 -514.12965 2.126402e-07 -3.2020182e-06 5.9871514e-06 -2.1472126e-06 -514.12965 0 94000 -514.12965 -514.12965 -6.1567894e-09 -1.2138615e-07 2.7813659e-07 -1.7522081e-07 -514.12965 0 94023 -514.12965 -514.12965 -2.6808762e-08 7.730958e-08 -2.47967e-08 -1.3293916e-07 -514.12965 0 Loop time of 0.976346 on 1 procs for 801 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 = -514.120743643 -514.129647359 -514.129647359 Force two-norm initial, final = 0.95281 1.24572e-10 Force max component initial, final = 0.86468 1.05611e-10 Final line search alpha, max atom move = 1 1.05611e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80301 | 0.80301 | 0.80301 | 0.0 | 82.25 Neigh | 0.066014 | 0.066014 | 0.066014 | 0.0 | 6.76 Comm | 0.02898 | 0.02898 | 0.02898 | 0.0 | 2.97 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.08 Other | | 0.07743 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24747 ave 24747 max 24747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24747 Ave neighs/atom = 213.336 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94023 -514.25075 -514.25075 -596.77967 -247.329 -227.15494 -1315.8551 -514.25075 0 94100 -514.26178 -514.26178 118.70804 4.5651767 295.34041 56.218542 -514.26178 0 94200 -514.26256 -514.26256 1.4081714 2.7471512 1.6906695 -0.21330634 -514.26256 0 94300 -514.26256 -514.26256 -2.2259462 -3.1323111 -1.8578205 -1.6877071 -514.26256 0 94392 -514.26256 -514.26256 -0.082885169 -0.11337599 -0.09253642 -0.042743098 -514.26256 0 Loop time of 0.456899 on 1 procs for 369 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 = -514.250747239 -514.262561854 -514.262561854 Force two-norm initial, final = 1.12656 0.000179241 Force max component initial, final = 1.04452 8.99047e-05 Final line search alpha, max atom move = 1 8.99047e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35862 | 0.35862 | 0.35862 | 0.0 | 78.49 Neigh | 0.047976 | 0.047976 | 0.047976 | 0.0 | 10.50 Comm | 0.01443 | 0.01443 | 0.01443 | 0.0 | 3.16 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.07 Other | | 0.0355 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24763 ave 24763 max 24763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24763 Ave neighs/atom = 213.474 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94392 -514.41997 -514.41997 -625.57361 -155.49164 -222.12812 -1499.1011 -514.41997 0 94400 -514.42724 -514.42724 550.533 1529.4628 -354.54172 476.67788 -514.42724 0 94500 -514.43347 -514.43347 5.5839253 -17.797565 0.80665511 33.742686 -514.43347 0 94600 -514.43359 -514.43359 -3.3482168 -3.9064477 -0.95607787 -5.182125 -514.43359 0 94700 -514.4336 -514.4336 -1.430716 -3.025782 0.91141367 -2.1777795 -514.4336 0 94800 -514.4336 -514.4336 0.067888858 0.062897492 0.085331959 0.055437123 -514.4336 0 94900 -514.4336 -514.4336 -0.0024418557 -0.024069213 0.01463429 0.0021093559 -514.4336 0 95000 -514.4336 -514.4336 8.385494e-06 4.4239716e-05 -7.724988e-05 5.8166646e-05 -514.4336 0 95090 -514.4336 -514.4336 2.4749287e-06 -2.2054862e-06 2.1869515e-06 7.4433208e-06 -514.4336 0 Loop time of 0.822251 on 1 procs for 698 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 = -514.419967777 -514.433595735 -514.433595735 Force two-norm initial, final = 1.26456 1.12086e-08 Force max component initial, final = 1.18872 5.90153e-09 Final line search alpha, max atom move = 1 5.90153e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6811 | 0.6811 | 0.6811 | 0.0 | 82.83 Neigh | 0.051528 | 0.051528 | 0.051528 | 0.0 | 6.27 Comm | 0.02386 | 0.02386 | 0.02386 | 0.0 | 2.90 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.08 Other | | 0.06492 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95090 -514.62464 -514.62464 -620.38826 -56.324649 -197.62063 -1607.2195 -514.62464 0 95100 -514.63373 -514.63373 -9.8340574 -55.911472 252.10718 -225.69788 -514.63373 0 95200 -514.63825 -514.63825 65.237934 -46.955661 45.465905 197.20356 -514.63825 0 95300 -514.63849 -514.63849 -6.4797185 3.2902581 -33.878521 11.149107 -514.63849 0 95400 -514.63849 -514.63849 0.30705816 -0.12352961 0.53795532 0.50674877 -514.63849 0 95500 -514.63849 -514.63849 -0.031225976 0.26586685 0.16769177 -0.52723655 -514.63849 0 95600 -514.63849 -514.63849 -0.00028715886 0.0092079247 -0.0074552409 -0.0026141604 -514.63849 0 95700 -514.63849 -514.63849 -0.00055356406 0.00049302039 -0.0013928309 -0.00076088163 -514.63849 0 95800 -514.63849 -514.63849 3.8398594e-06 3.8534824e-06 4.1309607e-06 3.5351352e-06 -514.63849 0 95900 -514.63849 -514.63849 -3.6671416e-07 -2.7753362e-07 -3.9175208e-07 -4.3085679e-07 -514.63849 0 95981 -514.63849 -514.63849 3.0869627e-08 -2.4377583e-09 5.0914788e-08 4.4131849e-08 -514.63849 0 Loop time of 1.09325 on 1 procs for 891 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 = -514.624638971 -514.638492206 -514.638492206 Force two-norm initial, final = 1.34549 5.45818e-11 Force max component initial, final = 1.27315 4.03018e-11 Final line search alpha, max atom move = 1 4.03018e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91003 | 0.91003 | 0.91003 | 0.0 | 83.24 Neigh | 0.062102 | 0.062102 | 0.062102 | 0.0 | 5.68 Comm | 0.031345 | 0.031345 | 0.031345 | 0.0 | 2.87 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.08 Other | | 0.08872 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95981 -514.85508 -514.85508 -578.38184 32.90938 -148.61559 -1619.4393 -514.85508 0 96000 -514.86477 -514.86477 -104.99842 -168.541 -236.87084 90.416582 -514.86477 0 96100 -514.86746 -514.86746 -39.625069 -119.64492 46.137031 -45.367316 -514.86746 0 96200 -514.86764 -514.86764 -1.3496464 -2.9168011 -1.3575288 0.22539084 -514.86764 0 96300 -514.86764 -514.86764 0.65910109 0.68181154 2.2682414 -0.9727497 -514.86764 0 96400 -514.86764 -514.86764 -0.0056280049 -0.019464279 0.0004531188 0.0021271458 -514.86764 0 96500 -514.86764 -514.86764 -0.01396295 -0.0095773421 -0.017071855 -0.015239653 -514.86764 0 96530 -514.86764 -514.86764 -0.001667018 -0.00095771823 -0.0025009933 -0.0015423425 -514.86764 0 Loop time of 0.704552 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 = -514.855079812 -514.86764293 -514.86764293 Force two-norm initial, final = 1.35157 2.53666e-06 Force max component initial, final = 1.28166 1.97815e-06 Final line search alpha, max atom move = 1 1.97815e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55443 | 0.55443 | 0.55443 | 0.0 | 78.69 Neigh | 0.073322 | 0.073322 | 0.073322 | 0.0 | 10.41 Comm | 0.022875 | 0.022875 | 0.022875 | 0.0 | 3.25 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.08 Other | | 0.05323 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24799 ave 24799 max 24799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24799 Ave neighs/atom = 213.784 Neighbor list builds = 142 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96530 -515.09706 -515.09706 -504.63585 93.493461 -72.363227 -1535.0378 -515.09706 0 96600 -515.10675 -515.10675 2.4333235 -101.37482 67.985223 40.689566 -515.10675 0 96700 -515.10732 -515.10732 1.7023696 2.7685972 -8.6916663 11.030178 -515.10732 0 96800 -515.10733 -515.10733 -0.93300489 1.588831 -1.2925013 -3.0953443 -515.10733 0 96900 -515.10733 -515.10733 -0.073227051 -0.2437656 -0.28185992 0.30594436 -515.10733 0 97000 -515.10733 -515.10733 -0.0026594188 -0.0053686208 0.010961109 -0.013570745 -515.10733 0 97100 -515.10733 -515.10733 -0.027201075 -0.021565227 -0.085447364 0.025409365 -515.10733 0 97200 -515.10733 -515.10733 0.0046494613 0.0068801509 0.0033395573 0.0037286756 -515.10733 0 97259 -515.10733 -515.10733 -0.00051069931 0.021272588 -0.0021689835 -0.020635702 -515.10733 0 Loop time of 0.836139 on 1 procs for 729 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 = -515.097057084 -515.107329367 -515.107329367 Force two-norm initial, final = 1.28073 2.35736e-05 Force max component initial, final = 1.21395 1.68099e-05 Final line search alpha, max atom move = 1 1.68099e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69952 | 0.69952 | 0.69952 | 0.0 | 83.66 Neigh | 0.044744 | 0.044744 | 0.044744 | 0.0 | 5.35 Comm | 0.024464 | 0.024464 | 0.024464 | 0.0 | 2.93 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0011485 | 0.0011485 | 0.0011485 | 0.0 | 0.14 Other | | 0.06611 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97259 -515.33441 -515.33441 -411.88701 107.63424 27.25888 -1370.5541 -515.33441 0 97300 -515.34165 -515.34165 -197.2244 -249.81027 -63.063776 -278.79915 -515.34165 0 97400 -515.34203 -515.34203 -0.6202611 -1.6865802 5.0042123 -5.1784154 -515.34203 0 97500 -515.34203 -515.34203 0.025178796 0.069934428 -0.064086928 0.069688888 -515.34203 0 97600 -515.34203 -515.34203 0.00052897947 0.0035386483 0.0042515149 -0.0062032248 -515.34203 0 97700 -515.34203 -515.34203 -1.1412268e-05 0.00053484952 -0.00051210511 -5.6981213e-05 -515.34203 0 97703 -515.34203 -515.34203 5.4553315e-05 -0.00030330726 -0.00036809315 0.00083506035 -515.34203 0 Loop time of 0.531825 on 1 procs for 444 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 = -515.334405468 -515.342029793 -515.342029793 Force two-norm initial, final = 1.14574 7.62542e-07 Force max component initial, final = 1.08325 6.6011e-07 Final line search alpha, max atom move = 1 6.6011e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43924 | 0.43924 | 0.43924 | 0.0 | 82.59 Neigh | 0.034432 | 0.034432 | 0.034432 | 0.0 | 6.47 Comm | 0.015364 | 0.015364 | 0.015364 | 0.0 | 2.89 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.08 Other | | 0.04226 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24831 ave 24831 max 24831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24831 Ave neighs/atom = 214.06 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97703 -515.55172 -515.55172 -315.95599 65.982262 139.66523 -1153.5155 -515.55172 0 97800 -515.55681 -515.55681 -40.322683 -64.582518 -31.598187 -24.787345 -515.55681 0 97900 -515.55686 -515.55686 -0.47444324 -2.0503733 -1.1415572 1.7686007 -515.55686 0 98000 -515.55687 -515.55687 -1.2324332 -0.75439132 -0.21816951 -2.7247388 -515.55687 0 98100 -515.55687 -515.55687 0.25373238 0.36699818 0.18773819 0.20646077 -515.55687 0 98200 -515.55687 -515.55687 0.039917897 0.052617418 0.039786802 0.027349471 -515.55687 0 98255 -515.55687 -515.55687 -0.00011555814 -3.5629377e-05 -8.9379654e-05 -0.00022166539 -515.55687 0 Loop time of 0.625576 on 1 procs for 552 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 = -515.551719984 -515.556866204 -515.556866204 Force two-norm initial, final = 0.971334 2.58221e-07 Force max component initial, final = 0.911338 1.75157e-07 Final line search alpha, max atom move = 1 1.75157e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52286 | 0.52286 | 0.52286 | 0.0 | 83.58 Neigh | 0.033768 | 0.033768 | 0.033768 | 0.0 | 5.40 Comm | 0.018223 | 0.018223 | 0.018223 | 0.0 | 2.91 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.08 Other | | 0.05015 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24844 ave 24844 max 24844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24844 Ave neighs/atom = 214.172 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98255 -515.73643 -515.73643 -229.56354 -27.806314 252.46274 -913.34703 -515.73643 0 98300 -515.73945 -515.73945 -20.747507 24.336541 -80.220481 -6.3585814 -515.73945 0 98400 -515.73957 -515.73957 8.2526806 13.631165 3.629476 7.4974007 -515.73957 0 98500 -515.73957 -515.73957 -0.075023976 -0.15247311 -2.1174424 2.0448435 -515.73957 0 98600 -515.73957 -515.73957 0.073177198 0.057802394 0.045144455 0.11658474 -515.73957 0 98700 -515.73957 -515.73957 0.00035682146 0.0003788247 -7.085929e-06 0.00069872561 -515.73957 0 98800 -515.73957 -515.73957 8.7253214e-06 2.0786767e-05 1.4832115e-05 -9.4429178e-06 -515.73957 0 98900 -515.73957 -515.73957 2.4563426e-08 2.2315533e-08 -8.2799944e-08 1.3417469e-07 -515.73957 0 98973 -515.73957 -515.73957 1.6745165e-09 4.0671395e-09 6.1627126e-10 3.4013885e-10 -515.73957 0 Loop time of 0.855933 on 1 procs for 718 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 = -515.736432608 -515.739570109 -515.739570109 Force two-norm initial, final = 0.790749 4.95564e-12 Force max component initial, final = 0.721394 3.21159e-12 Final line search alpha, max atom move = 1 3.21159e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73548 | 0.73548 | 0.73548 | 0.0 | 85.93 Neigh | 0.021492 | 0.021492 | 0.021492 | 0.0 | 2.51 Comm | 0.023805 | 0.023805 | 0.023805 | 0.0 | 2.78 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.08 Other | | 0.0743 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24850 ave 24850 max 24850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24850 Ave neighs/atom = 214.224 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98973 -515.87999 -515.87999 -157.34936 -157.66406 356.18801 -670.57202 -515.87999 0 99000 -515.88155 -515.88155 187.35595 72.50762 305.89997 183.66028 -515.88155 0 99100 -515.88168 -515.88168 -3.3005395 -1.8760374 -5.7411237 -2.2844574 -515.88168 0 99200 -515.88168 -515.88168 -1.3538815 -1.9504057 -1.7384523 -0.37278637 -515.88168 0 99300 -515.88168 -515.88168 -0.1392712 -0.21006957 -0.1532435 -0.054500535 -515.88168 0 99400 -515.88168 -515.88168 0.008844539 0.011333462 0.0040343996 0.011165756 -515.88168 0 99500 -515.88168 -515.88168 2.1038205e-06 6.7819749e-06 3.6996406e-07 -8.4047735e-07 -515.88168 0 99600 -515.88168 -515.88168 1.5477228e-07 5.5914259e-08 -2.365693e-07 6.4497188e-07 -515.88168 0 99681 -515.88168 -515.88168 3.3998084e-09 4.1904551e-09 -1.2548335e-08 1.8557305e-08 -515.88168 0 Loop time of 0.806001 on 1 procs for 708 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 = -515.87999012 -515.881676118 -515.881676118 Force two-norm initial, final = 0.641525 1.8818e-11 Force max component initial, final = 0.529549 1.46566e-11 Final line search alpha, max atom move = 1 1.46566e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69251 | 0.69251 | 0.69251 | 0.0 | 85.92 Neigh | 0.022571 | 0.022571 | 0.022571 | 0.0 | 2.80 Comm | 0.023521 | 0.023521 | 0.023521 | 0.0 | 2.92 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.08 Other | | 0.06659 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24865 ave 24865 max 24865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24865 Ave neighs/atom = 214.353 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99681 -515.97825 -515.97825 -99.51687 -301.30324 443.06597 -440.31334 -515.97825 0 99700 -515.97893 -515.97893 -6.333479 -41.514691 2.3700809 20.144173 -515.97893 0 99800 -515.97902 -515.97902 3.2178814 2.6225675 5.2887672 1.7423094 -515.97902 0 99900 -515.97902 -515.97902 -0.26596069 -0.55776268 -0.24410047 0.0039810882 -515.97902 0 100000 -515.97902 -515.97902 -0.44456177 -0.52314587 -0.23587713 -0.57466232 -515.97902 0 100092 -515.97902 -515.97902 0.0001236426 0.016966264 -0.0087890444 -0.0078062917 -515.97902 0 Loop time of 0.501001 on 1 procs for 411 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 = -515.978250078 -515.979017649 -515.979017649 Force two-norm initial, final = 0.562413 1.69102e-05 Force max component initial, final = 0.349851 1.33976e-05 Final line search alpha, max atom move = 1 1.33976e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41478 | 0.41478 | 0.41478 | 0.0 | 82.79 Neigh | 0.031193 | 0.031193 | 0.031193 | 0.0 | 6.23 Comm | 0.014821 | 0.014821 | 0.014821 | 0.0 | 2.96 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.09 Other | | 0.03968 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24902 ave 24902 max 24902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24902 Ave neighs/atom = 214.672 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 : 100092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100092 -516.03137 -516.03137 -52.993861 -434.93266 507.86411 -231.91303 -516.03137 0 100100 -516.0316 -516.0316 -1.5038088 -33.963937 10.240257 19.212253 -516.0316 0 100200 -516.03166 -516.03166 1.7760498 -0.21930612 6.7219461 -1.1744907 -516.03166 0 100300 -516.03166 -516.03166 0.4623696 0.86532486 0.13471985 0.38706409 -516.03166 0 100400 -516.03166 -516.03166 0.28335025 0.38229963 0.094684417 0.37306669 -516.03166 0 100500 -516.03166 -516.03166 -0.16221866 -0.1724007 -0.11131992 -0.20293537 -516.03166 0 100600 -516.03166 -516.03166 -0.036388468 -0.046556377 -0.040596651 -0.022012376 -516.03166 0 100652 -516.03166 -516.03166 -0.013397119 0.010473066 -0.021193051 -0.029471371 -516.03166 0 Loop time of 0.632823 on 1 procs for 560 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 = -516.031368674 -516.031658694 -516.031658694 Force two-norm initial, final = 0.563084 4.25287e-05 Force max component initial, final = 0.400992 2.32707e-05 Final line search alpha, max atom move = 1 2.32707e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54863 | 0.54863 | 0.54863 | 0.0 | 86.70 Neigh | 0.01237 | 0.01237 | 0.01237 | 0.0 | 1.95 Comm | 0.018301 | 0.018301 | 0.018301 | 0.0 | 2.89 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.08 Other | | 0.05287 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24906 ave 24906 max 24906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24906 Ave neighs/atom = 214.707 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100652 -516.04325 -516.04325 -13.800852 -537.63918 547.32423 -51.087606 -516.04325 0 100700 -516.04338 -516.04338 2.0986727 2.2008296 3.2262506 0.86893792 -516.04338 0 100800 -516.04338 -516.04338 0.7261654 1.2882099 0.31284206 0.5774443 -516.04338 0 100900 -516.04338 -516.04338 0.66818152 0.28340642 0.86154623 0.8595919 -516.04338 0 101000 -516.04338 -516.04338 0.26576386 0.49721092 0.024301523 0.27577912 -516.04338 0 101100 -516.04338 -516.04338 0.0012377509 0.044538383 0.0047897944 -0.045614925 -516.04338 0 101200 -516.04338 -516.04338 -2.9376929e-05 -2.6749533e-05 -4.8026289e-05 -1.3354964e-05 -516.04338 0 101300 -516.04338 -516.04338 5.4960597e-07 4.8910868e-07 2.5160895e-07 9.0810029e-07 -516.04338 0 101400 -516.04338 -516.04338 -2.2099023e-08 -2.2986096e-08 -2.2031689e-08 -2.1279285e-08 -516.04338 0 101423 -516.04338 -516.04338 -3.8160068e-08 -3.6796141e-08 -5.762815e-08 -2.0055913e-08 -516.04338 0 Loop time of 0.866496 on 1 procs for 771 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.043248463 -516.0433809 -516.0433809 Force two-norm initial, final = 0.607418 5.90106e-11 Force max component initial, final = 0.432135 4.54869e-11 Final line search alpha, max atom move = 1 4.54869e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76679 | 0.76679 | 0.76679 | 0.0 | 88.49 Neigh | 0.0017865 | 0.0017865 | 0.0017865 | 0.0 | 0.21 Comm | 0.023247 | 0.023247 | 0.023247 | 0.0 | 2.68 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.08 Other | | 0.07377 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24925 ave 24925 max 24925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24925 Ave neighs/atom = 214.871 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 : 101423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101423 -516.014 -516.014 30.382828 9.322441 -46.781441 128.60748 -516.014 0 101500 -516.01406 -516.01406 -0.54536423 8.3368556 -0.26981983 -9.7031285 -516.01406 0 101600 -516.01406 -516.01406 -0.051683348 -0.009389487 -0.045105384 -0.10055517 -516.01406 0 101698 -516.01406 -516.01406 -0.0017936809 -0.002098702 -0.0017141076 -0.0015682331 -516.01406 0 Loop time of 0.338643 on 1 procs for 275 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 = -516.013995523 -516.014056941 -516.014056941 Force two-norm initial, final = 0.114777 3.29012e-06 Force max component initial, final = 0.10154 1.65703e-06 Final line search alpha, max atom move = 1 1.65703e-06 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29012 | 0.29012 | 0.29012 | 0.0 | 85.67 Neigh | 0.0087306 | 0.0087306 | 0.0087306 | 0.0 | 2.58 Comm | 0.0098712 | 0.0098712 | 0.0098712 | 0.0 | 2.91 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.08 Other | | 0.02961 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 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 : 101698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101698 -515.98548 -515.98548 23.331817 -589.5986 536.17197 123.42208 -515.98548 0 101700 -515.98561 -515.98561 18.22548 31.91655 14.993991 7.7658995 -515.98561 0 101800 -515.98567 -515.98567 0.0843351 0.2279522 -0.038294614 0.063347712 -515.98567 0 101900 -515.98567 -515.98567 0.049178545 0.029972435 0.056728371 0.060834829 -515.98567 0 101929 -515.98567 -515.98567 -0.014560129 -0.027586448 -0.014072257 -0.0020216824 -515.98567 0 Loop time of 0.271846 on 1 procs for 231 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.985483189 -515.985667873 -515.985667873 Force two-norm initial, final = 0.637863 3.37413e-05 Force max component initial, final = 0.465517 2.17876e-05 Final line search alpha, max atom move = 1 2.17876e-05 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23232 | 0.23232 | 0.23232 | 0.0 | 85.46 Neigh | 0.0091851 | 0.0091851 | 0.0091851 | 0.0 | 3.38 Comm | 0.0077658 | 0.0077658 | 0.0077658 | 0.0 | 2.86 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.08 Other | | 0.0223 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24893 ave 24893 max 24893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24893 Ave neighs/atom = 214.595 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 : 101929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101929 -515.93208 -515.93208 58.164942 -590.01868 522.97767 241.53584 -515.93208 0 102000 -515.93241 -515.93241 -0.93653163 1.10922 -4.0164642 0.097649355 -515.93241 0 102100 -515.93241 -515.93241 0.16911998 1.5289887 -1.0764148 0.054786093 -515.93241 0 102200 -515.93241 -515.93241 0.055328669 0.064946543 0.035026874 0.066012591 -515.93241 0 102300 -515.93241 -515.93241 0.0043733952 0.0041139724 0.0016004332 0.0074057801 -515.93241 0 102400 -515.93241 -515.93241 1.0800039e-07 -3.7800595e-07 -1.0197524e-06 1.7217595e-06 -515.93241 0 102422 -515.93241 -515.93241 -1.4317678e-07 5.3140315e-07 -7.188865e-07 -2.42047e-07 -515.93241 0 Loop time of 0.589101 on 1 procs for 493 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 = -515.932080271 -515.932409164 -515.932409164 Force two-norm initial, final = 0.654849 7.34839e-10 Force max component initial, final = 0.465855 5.67485e-10 Final line search alpha, max atom move = 1 5.67485e-10 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50585 | 0.50585 | 0.50585 | 0.0 | 85.87 Neigh | 0.017492 | 0.017492 | 0.017492 | 0.0 | 2.97 Comm | 0.016515 | 0.016515 | 0.016515 | 0.0 | 2.80 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.09 Other | | 0.04863 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24909 ave 24909 max 24909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24909 Ave neighs/atom = 214.733 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 : 102422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102422 -515.86349 -515.86349 94.235605 -534.10521 485.36601 331.44601 -515.86349 0 102500 -515.86396 -515.86396 -2.7569542 -0.35539644 -7.1063859 -0.8090804 -515.86396 0 102600 -515.86396 -515.86396 0.026970951 -0.037823373 0.077136993 0.041599235 -515.86396 0 102700 -515.86396 -515.86396 0.0067645837 0.0092679813 0.0067719539 0.0042538159 -515.86396 0 102800 -515.86396 -515.86396 4.9551602e-06 -4.9307826e-06 1.6201963e-05 3.5943e-06 -515.86396 0 102870 -515.86396 -515.86396 -6.7322732e-09 -2.1285463e-07 1.7961753e-07 1.3040285e-08 -515.86396 0 Loop time of 0.506778 on 1 procs for 448 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 = -515.863488717 -515.863961628 -515.863961628 Force two-norm initial, final = 0.633791 2.51094e-10 Force max component initial, final = 0.421723 1.68121e-10 Final line search alpha, max atom move = 1 1.68121e-10 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43888 | 0.43888 | 0.43888 | 0.0 | 86.60 Neigh | 0.011013 | 0.011013 | 0.011013 | 0.0 | 2.17 Comm | 0.01366 | 0.01366 | 0.01366 | 0.0 | 2.70 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.15 Other | | 0.04238 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24906 ave 24906 max 24906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24906 Ave neighs/atom = 214.707 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102870 -515.7894 -515.7894 131.44491 -428.06177 426.421 395.97552 -515.7894 0 102900 -515.78994 -515.78994 -0.1148851 10.890977 -4.0581569 -7.1774755 -515.78994 0 103000 -515.78997 -515.78997 0.37719567 -0.046877756 0.35091194 0.82755283 -515.78997 0 103100 -515.78997 -515.78997 0.0018469803 0.0024304998 -0.0030075141 0.0061179551 -515.78997 0 103200 -515.78997 -515.78997 6.7060421e-05 -2.4781986e-05 -0.00019503129 0.00042099454 -515.78997 0 Loop time of 0.391246 on 1 procs for 330 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 = -515.789401223 -515.78996953 -515.78996953 Force two-norm initial, final = 0.579665 5.41011e-07 Force max component initial, final = 0.338012 3.32415e-07 Final line search alpha, max atom move = 1 3.32415e-07 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33126 | 0.33126 | 0.33126 | 0.0 | 84.67 Neigh | 0.0168 | 0.0168 | 0.0168 | 0.0 | 4.29 Comm | 0.011083 | 0.011083 | 0.011083 | 0.0 | 2.83 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.02 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.09 Other | | 0.0317 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24916 ave 24916 max 24916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24916 Ave neighs/atom = 214.793 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 : 103200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103200 -515.71854 -515.71854 163.21217 -290.22908 350.28563 429.57997 -515.71854 0 103300 -515.71912 -515.71912 16.022585 22.433392 10.192438 15.441925 -515.71912 0 103400 -515.71912 -515.71912 1.0266168 0.54946272 3.1888728 -0.65848516 -515.71912 0 103500 -515.71912 -515.71912 0.11257503 0.52557468 -0.049371571 -0.13847801 -515.71912 0 103600 -515.71912 -515.71912 -0.3103177 -0.35271143 -0.32802899 -0.25021268 -515.71912 0 103700 -515.71912 -515.71912 -0.046703329 -0.044689405 -0.051330007 -0.044090575 -515.71912 0 103800 -515.71912 -515.71912 -0.0010648135 0.0050068203 0.0021427853 -0.010344046 -515.71912 0 103813 -515.71912 -515.71912 0.0024614795 0.0021160387 0.0027602009 0.002508199 -515.71912 0 Loop time of 0.739034 on 1 procs for 613 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 = -515.718539738 -515.719122588 -515.719122588 Force two-norm initial, final = 0.504701 4.51867e-06 Force max component initial, final = 0.33924 2.17975e-06 Final line search alpha, max atom move = 1 2.17975e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62258 | 0.62258 | 0.62258 | 0.0 | 84.24 Neigh | 0.035312 | 0.035312 | 0.035312 | 0.0 | 4.78 Comm | 0.020722 | 0.020722 | 0.020722 | 0.0 | 2.80 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.08 Other | | 0.05971 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24924 ave 24924 max 24924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24924 Ave neighs/atom = 214.862 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103813 -515.65791 -515.65791 175.72298 -157.32396 260.95163 423.54127 -515.65791 0 103900 -515.65841 -515.65841 4.5366131 1.0417588 4.0163535 8.5517271 -515.65841 0 104000 -515.65841 -515.65841 0.095046297 -0.14941833 -1.4371509 1.8717081 -515.65841 0 104100 -515.65841 -515.65841 -0.1059693 -0.067327506 -0.1648588 -0.085721592 -515.65841 0 104200 -515.65841 -515.65841 0.00014220854 0.00017471558 -5.4946751e-05 0.00030685678 -515.65841 0 104300 -515.65841 -515.65841 -1.1601999e-08 -2.2268246e-08 -8.1367642e-09 -4.4009879e-09 -515.65841 0 104364 -515.65841 -515.65841 1.5862264e-08 2.1991694e-08 2.0049002e-08 5.5460966e-09 -515.65841 0 Loop time of 0.672898 on 1 procs for 551 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 = -515.657912863 -515.658412559 -515.658412559 Force two-norm initial, final = 0.422118 2.92713e-11 Force max component initial, final = 0.334508 1.73722e-11 Final line search alpha, max atom move = 1 1.73722e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58277 | 0.58277 | 0.58277 | 0.0 | 86.61 Neigh | 0.014005 | 0.014005 | 0.014005 | 0.0 | 2.08 Comm | 0.018222 | 0.018222 | 0.018222 | 0.0 | 2.71 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.08 Other | | 0.0573 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24881 ave 24881 max 24881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24881 Ave neighs/atom = 214.491 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 : 104364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104364 -515.61259 -515.61259 157.18545 -66.661147 161.62475 376.59275 -515.61259 0 104400 -515.61289 -515.61289 7.3060351 -16.839298 33.467397 5.2900066 -515.61289 0 104500 -515.61292 -515.61292 0.22005808 0.55906845 0.18943455 -0.088328764 -515.61292 0 104600 -515.61292 -515.61292 -0.15217731 -0.22286668 -0.07885456 -0.15481068 -515.61292 0 104700 -515.61292 -515.61292 2.2311795e-06 -0.00032719753 0.00064668963 -0.00031279856 -515.61292 0 104800 -515.61292 -515.61292 -1.9446964e-07 -2.1034743e-07 -2.4123192e-07 -1.3182957e-07 -515.61292 0 104826 -515.61292 -515.61292 -5.2155595e-08 -9.4526372e-08 -1.29777e-08 -4.8962713e-08 -515.61292 0 Loop time of 0.552416 on 1 procs for 462 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 = -515.61258665 -515.61292454 -515.61292454 Force two-norm initial, final = 0.335249 8.68405e-11 Force max component initial, final = 0.297464 7.46754e-11 Final line search alpha, max atom move = 1 7.46754e-11 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46691 | 0.46691 | 0.46691 | 0.0 | 84.52 Neigh | 0.026098 | 0.026098 | 0.026098 | 0.0 | 4.72 Comm | 0.015471 | 0.015471 | 0.015471 | 0.0 | 2.80 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.08 Other | | 0.0434 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24880 ave 24880 max 24880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24880 Ave neighs/atom = 214.483 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104826 -515.58571 -515.58571 109.95331 -21.872545 56.599565 295.1329 -515.58571 0 104900 -515.58587 -515.58587 1.2847584 -0.28649831 3.3259316 0.8148419 -515.58587 0 105000 -515.58587 -515.58587 -0.51727374 -0.64609888 -0.05244675 -0.85327557 -515.58587 0 105100 -515.58587 -515.58587 -0.33135498 0.20832678 -0.97213039 -0.23026132 -515.58587 0 105200 -515.58587 -515.58587 -1.428866e-05 -0.0011508709 -0.00046468822 0.0015726932 -515.58587 0 105256 -515.58587 -515.58587 5.4373847e-05 -6.0146426e-05 0.00015614244 6.7125529e-05 -515.58587 0 Loop time of 0.499913 on 1 procs for 430 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 = -515.585711323 -515.585873519 -515.585873519 Force two-norm initial, final = 0.241478 3.49993e-07 Force max component initial, final = 0.233146 1.2336e-07 Final line search alpha, max atom move = 1 1.2336e-07 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43108 | 0.43108 | 0.43108 | 0.0 | 86.23 Neigh | 0.013284 | 0.013284 | 0.013284 | 0.0 | 2.66 Comm | 0.01369 | 0.01369 | 0.01369 | 0.0 | 2.74 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.09 Other | | 0.04135 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776 ave 4776 max 4776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24856 ave 24856 max 24856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24856 Ave neighs/atom = 214.276 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 : 105256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105256 -515.57852 -515.57852 46.696738 -0.95195385 -48.989502 190.03167 -515.57852 0 105300 -515.57857 -515.57857 -10.319974 -11.800104 -10.994933 -8.1648857 -515.57857 0 105400 -515.57857 -515.57857 0.10084655 0.50146242 -0.61148765 0.41256489 -515.57857 0 105500 -515.57857 -515.57857 0.0052209889 -0.0047992429 0.0081894096 0.0122728 -515.57857 0 105600 -515.57857 -515.57857 -4.5433676e-06 0.00057093132 -0.00028695501 -0.00029760641 -515.57857 0 105659 -515.57857 -515.57857 9.353719e-07 5.0888916e-06 4.4555098e-06 -6.7382857e-06 -515.57857 0 Loop time of 0.476284 on 1 procs for 403 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 = -515.578523262 -515.578573709 -515.578573709 Force two-norm initial, final = 0.156229 1.5419e-08 Force max component initial, final = 0.150131 5.32326e-09 Final line search alpha, max atom move = 1 5.32326e-09 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41455 | 0.41455 | 0.41455 | 0.0 | 87.04 Neigh | 0.0094955 | 0.0094955 | 0.0094955 | 0.0 | 1.99 Comm | 0.013103 | 0.013103 | 0.013103 | 0.0 | 2.75 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.08 Other | | 0.03869 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24888 ave 24888 max 24888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24888 Ave neighs/atom = 214.552 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 : 105659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105659 -515.59048 -515.59048 -18.320928 22.922365 -151.02585 73.140703 -515.59048 0 105700 -515.59052 -515.59052 1.7390004 -0.62556908 4.9870426 0.85552768 -515.59052 0 105800 -515.59052 -515.59052 -0.79603977 1.4943834 -1.2318629 -2.6506398 -515.59052 0 105900 -515.59052 -515.59052 -0.69255513 -0.31072562 -1.5177427 -0.2491971 -515.59052 0 106000 -515.59052 -515.59052 -0.0035482429 -0.32918127 0.0057862869 0.31275026 -515.59052 0 106100 -515.59052 -515.59052 0.0012734353 -0.0080066399 0.010339514 0.001487432 -515.59052 0 106200 -515.59052 -515.59052 0.00037273579 0.00072458577 0.00020449289 0.00018912873 -515.59052 0 106300 -515.59052 -515.59052 1.7688728e-06 2.5863272e-06 -6.5663756e-08 2.7859549e-06 -515.59052 0 106400 -515.59052 -515.59052 6.8510471e-07 2.3230359e-07 6.1456121e-07 1.2084493e-06 -515.59052 0 106500 -515.59052 -515.59052 1.0912606e-08 6.7228054e-09 5.2053392e-09 2.0809673e-08 -515.59052 0 106503 -515.59052 -515.59052 3.4391207e-09 6.6198941e-09 2.4630909e-09 1.234377e-09 -515.59052 0 Loop time of 1.00607 on 1 procs for 844 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 = -515.590475278 -515.590521148 -515.590521148 Force two-norm initial, final = 0.139117 9.80716e-12 Force max component initial, final = 0.119319 5.22997e-12 Final line search alpha, max atom move = 1 5.22997e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89315 | 0.89315 | 0.89315 | 0.0 | 88.78 Neigh | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.10 Comm | 0.026547 | 0.026547 | 0.026547 | 0.0 | 2.64 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.08 Other | | 0.08431 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24884 ave 24884 max 24884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24884 Ave neighs/atom = 214.517 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 : 106503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106503 -515.61948 -515.61948 -68.476868 79.948986 -245.77109 -39.6085 -515.61948 0 106600 -515.61962 -515.61962 0.39579698 0.5803229 -0.037816404 0.64488444 -515.61962 0 106700 -515.61962 -515.61962 0.053112865 0.031707123 0.086352043 0.041279428 -515.61962 0 106800 -515.61962 -515.61962 0.14053645 0.22299207 0.28641251 -0.08779525 -515.61962 0 106882 -515.61962 -515.61962 0.017997411 0.020402722 0.02010987 0.013479641 -515.61962 0 Loop time of 0.45025 on 1 procs for 379 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 = -515.619481693 -515.619617559 -515.619617559 Force two-norm initial, final = 0.21628 3.07194e-05 Force max component initial, final = 0.194172 1.61177e-05 Final line search alpha, max atom move = 1 1.61177e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39484 | 0.39484 | 0.39484 | 0.0 | 87.69 Neigh | 0.0063539 | 0.0063539 | 0.0063539 | 0.0 | 1.41 Comm | 0.012611 | 0.012611 | 0.012611 | 0.0 | 2.80 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.08 Other | | 0.03601 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24904 ave 24904 max 24904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24904 Ave neighs/atom = 214.69 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106882 -515.66207 -515.66207 -93.907943 181.47153 -330.63963 -132.55573 -515.66207 0 106900 -515.66232 -515.66232 -4.6718999 15.959 -37.29103 7.3163305 -515.66232 0 107000 -515.66233 -515.66233 -0.046677261 -0.018295592 0.01958613 -0.14132232 -515.66233 0 107100 -515.66233 -515.66233 0.00137731 -0.019812869 -0.00045542079 0.02440022 -515.66233 0 107129 -515.66233 -515.66233 -0.012326127 0.079762634 -0.0093101815 -0.10743083 -515.66233 0 Loop time of 0.294598 on 1 procs for 247 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 = -515.662072851 -515.662334845 -515.662334845 Force two-norm initial, final = 0.326395 0.000107048 Force max component initial, final = 0.261209 8.48695e-05 Final line search alpha, max atom move = 1 8.48695e-05 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25673 | 0.25673 | 0.25673 | 0.0 | 87.15 Neigh | 0.0063241 | 0.0063241 | 0.0063241 | 0.0 | 2.15 Comm | 0.0078235 | 0.0078235 | 0.0078235 | 0.0 | 2.66 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.08 Other | | 0.02341 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24914 ave 24914 max 24914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24914 Ave neighs/atom = 214.776 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 : 107129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107129 -515.71318 -515.71318 -98.985288 302.48959 -404.2119 -195.23355 -515.71318 0 107200 -515.71353 -515.71353 -8.3256692 -10.188888 -1.2862779 -13.501842 -515.71353 0 107300 -515.71353 -515.71353 0.72796556 3.3013247 3.07227 -4.189698 -515.71353 0 107400 -515.71354 -515.71354 -2.4526546 -2.4453296 -3.72678 -1.1858542 -515.71354 0 107500 -515.71354 -515.71354 -0.09431743 -0.12636222 -0.065019015 -0.091571054 -515.71354 0 107524 -515.71354 -515.71354 -0.024043952 -0.028015329 -0.017023206 -0.027093321 -515.71354 0 Loop time of 0.484696 on 1 procs for 395 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 = -515.713175282 -515.713535365 -515.713535365 Force two-norm initial, final = 0.437047 4.13511e-05 Force max component initial, final = 0.319309 2.21256e-05 Final line search alpha, max atom move = 1 2.21256e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41621 | 0.41621 | 0.41621 | 0.0 | 85.87 Neigh | 0.015245 | 0.015245 | 0.015245 | 0.0 | 3.15 Comm | 0.01357 | 0.01357 | 0.01357 | 0.0 | 2.80 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.07 Other | | 0.03924 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24922 ave 24922 max 24922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24922 Ave neighs/atom = 214.845 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 : 107524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107524 -515.76589 -515.76589 -89.492385 414.34904 -463.53777 -219.28842 -515.76589 0 107600 -515.76626 -515.76626 -2.2934908 -0.95261268 -6.881273 0.95341329 -515.76626 0 107700 -515.76627 -515.76627 0.20216511 0.23018923 0.50040926 -0.12410316 -515.76627 0 107800 -515.76627 -515.76627 0.11966413 0.17502045 0.0059632479 0.1780087 -515.76627 0 107900 -515.76627 -515.76627 -0.013133786 -0.025720989 0.0022398347 -0.015920205 -515.76627 0 108000 -515.76627 -515.76627 8.6674513e-07 -1.9361918e-05 -3.4187483e-05 5.6149637e-05 -515.76627 0 108100 -515.76627 -515.76627 -4.886098e-07 -2.9179472e-07 -5.4059383e-07 -6.3344085e-07 -515.76627 0 108200 -515.76627 -515.76627 -1.3558565e-08 9.6552301e-09 -5.1118803e-08 7.8787912e-10 -515.76627 0 108209 -515.76627 -515.76627 1.0534797e-08 1.8509951e-08 6.1046865e-09 6.9897529e-09 -515.76627 0 Loop time of 0.805195 on 1 procs for 685 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 = -515.765890355 -515.766273635 -515.766273635 Force two-norm initial, final = 0.527967 1.74462e-11 Force max component initial, final = 0.366144 1.46166e-11 Final line search alpha, max atom move = 1 1.46166e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68682 | 0.68682 | 0.68682 | 0.0 | 85.30 Neigh | 0.032837 | 0.032837 | 0.032837 | 0.0 | 4.08 Comm | 0.022663 | 0.022663 | 0.022663 | 0.0 | 2.81 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.08 Other | | 0.06206 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24906 ave 24906 max 24906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24906 Ave neighs/atom = 214.707 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108209 -515.81179 -515.81179 -67.09898 501.72713 -504.58891 -198.43516 -515.81179 0 108300 -515.8121 -515.8121 0.56162027 0.80758391 -2.4609358 3.3382127 -515.8121 0 108400 -515.8121 -515.8121 -0.20356916 -0.19676982 -0.97661958 0.56268192 -515.8121 0 108500 -515.8121 -515.8121 -0.00021165187 0.00037080106 3.9544823e-05 -0.0010453015 -515.8121 0 108600 -515.8121 -515.8121 -2.2170861e-05 -0.00068782293 0.00048204867 0.00013926168 -515.8121 0 108696 -515.8121 -515.8121 -7.0512966e-09 -2.1286841e-08 -2.5665515e-09 2.6995021e-09 -515.8121 0 Loop time of 0.544054 on 1 procs for 487 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 = -515.811785363 -515.812103109 -515.812103109 Force two-norm initial, final = 0.587815 3.08358e-11 Force max component initial, final = 0.39854 1.68077e-11 Final line search alpha, max atom move = 1 1.68077e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47092 | 0.47092 | 0.47092 | 0.0 | 86.56 Neigh | 0.015714 | 0.015714 | 0.015714 | 0.0 | 2.89 Comm | 0.015046 | 0.015046 | 0.015046 | 0.0 | 2.77 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.08 Other | | 0.04188 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24890 ave 24890 max 24890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24890 Ave neighs/atom = 214.569 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 : 108696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108696 -515.8416 -515.8416 -34.706894 550.63453 -523.62849 -131.12673 -515.8416 0 108700 -515.84176 -515.84176 171.69493 90.72849 181.73939 242.61689 -515.84176 0 108800 -515.8418 -515.8418 -3.6023655 -4.3506537 -3.0566269 -3.3998159 -515.8418 0 108900 -515.8418 -515.8418 -1.225116 -1.5138204 -1.2980081 -0.86351966 -515.8418 0 109000 -515.8418 -515.8418 -0.23480522 0.057642736 -0.38917716 -0.37288124 -515.8418 0 109100 -515.8418 -515.8418 0.086665256 0.10683169 0.052878396 0.10028568 -515.8418 0 109192 -515.8418 -515.8418 0.00010960044 0.0012131844 -0.00082059396 -6.3789153e-05 -515.8418 0 Loop time of 0.588621 on 1 procs for 496 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 = -515.841600268 -515.841801464 -515.841801464 Force two-norm initial, final = 0.610574 1.21652e-06 Force max component initial, final = 0.434883 9.57855e-07 Final line search alpha, max atom move = 1 9.57855e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51474 | 0.51474 | 0.51474 | 0.0 | 87.45 Neigh | 0.010333 | 0.010333 | 0.010333 | 0.0 | 1.76 Comm | 0.015845 | 0.015845 | 0.015845 | 0.0 | 2.69 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.08 Other | | 0.04716 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24904 ave 24904 max 24904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24904 Ave neighs/atom = 214.69 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 : 109192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109192 -515.84622 -515.84622 4.0213192 551.01986 -517.97124 -20.984666 -515.84622 0 109200 -515.84634 -515.84634 -2.6373537 -3.0940706 7.237934 -12.055924 -515.84634 0 109300 -515.84634 -515.84634 0.10588695 -0.01954598 1.0359545 -0.69874764 -515.84634 0 109400 -515.84634 -515.84634 0.026694137 0.021439511 0.12964858 -0.071005684 -515.84634 0 109500 -515.84634 -515.84634 -0.030233843 -0.038080509 -0.042023302 -0.010597719 -515.84634 0 109600 -515.84634 -515.84634 -0.0038211608 -0.012614272 0.014450439 -0.01329965 -515.84634 0 109669 -515.84634 -515.84634 5.4564494e-06 -9.3963869e-05 5.9494944e-05 5.0838273e-05 -515.84634 0 Loop time of 0.535842 on 1 procs for 477 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 = -515.846224293 -515.846343503 -515.846343503 Force two-norm initial, final = 0.597615 9.79001e-08 Force max component initial, final = 0.435173 7.41885e-08 Final line search alpha, max atom move = 1 7.41885e-08 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47707 | 0.47707 | 0.47707 | 0.0 | 89.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013656 | 0.013656 | 0.013656 | 0.0 | 2.55 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.08 Other | | 0.0446 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24919 ave 24919 max 24919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24919 Ave neighs/atom = 214.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109669 -515.81781 -515.81781 45.668489 499.59182 -486.71475 124.12839 -515.81781 0 109700 -515.81799 -515.81799 1.8690637 -3.2974838 -16.497242 25.401917 -515.81799 0 109800 -515.818 -515.818 -1.1213017 -0.047363748 -2.2782757 -1.0382656 -515.818 0 109900 -515.818 -515.818 -1.6031869 -0.14951552 -2.1728815 -2.4871638 -515.818 0 110000 -515.818 -515.818 -0.65799755 -0.76456219 0.42933229 -1.6387628 -515.818 0 110100 -515.818 -515.818 0.66668608 1.1646172 0.518589 0.31685206 -515.818 0 110200 -515.818 -515.818 -0.00043484692 -0.0060733407 0.0027333915 0.0020354084 -515.818 0 110300 -515.818 -515.818 -0.0010902842 -0.0011134034 -0.00077743251 -0.0013800168 -515.818 0 110400 -515.818 -515.818 -5.3402387e-06 0.00025643293 0.00025329555 -0.0005257492 -515.818 0 110500 -515.818 -515.818 9.344568e-09 1.7468399e-08 1.1670423e-08 -1.1051179e-09 -515.818 0 110535 -515.818 -515.818 2.0489646e-08 1.1298986e-08 3.0116691e-08 2.0053262e-08 -515.818 0 Loop time of 1.00967 on 1 procs for 866 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 = -515.817812446 -515.817999306 -515.817999306 Force two-norm initial, final = 0.561512 3.20073e-11 Force max component initial, final = 0.394557 2.37916e-11 Final line search alpha, max atom move = 1 2.37916e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8843 | 0.8843 | 0.8843 | 0.0 | 87.58 Neigh | 0.016058 | 0.016058 | 0.016058 | 0.0 | 1.59 Comm | 0.027183 | 0.027183 | 0.027183 | 0.0 | 2.69 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.08 Other | | 0.08113 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24912 ave 24912 max 24912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24912 Ave neighs/atom = 214.759 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 : 110535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110535 -515.75088 -515.75088 87.94366 401.45695 -431.20014 293.57418 -515.75088 0 110600 -515.75138 -515.75138 -4.3251062 -13.358186 -1.402295 1.7851621 -515.75138 0 110700 -515.7514 -515.7514 2.5366464 1.5105827 4.7892836 1.3100729 -515.7514 0 110800 -515.7514 -515.7514 -0.94706338 1.9032946 -3.3969467 -1.347538 -515.7514 0 110900 -515.7514 -515.7514 0.014733304 -0.36186133 -0.026870753 0.432932 -515.7514 0 111000 -515.7514 -515.7514 -0.00030089354 0.0030696276 0.0028699703 -0.0068422785 -515.7514 0 111071 -515.7514 -515.7514 -8.1216274e-06 -2.3238002e-05 -8.3227118e-06 7.1958312e-06 -515.7514 0 Loop time of 0.633665 on 1 procs for 536 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 = -515.750878305 -515.751399197 -515.751399197 Force two-norm initial, final = 0.529826 6.86618e-08 Force max component initial, final = 0.340556 1.83515e-08 Final line search alpha, max atom move = 1 1.83515e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54633 | 0.54633 | 0.54633 | 0.0 | 86.22 Neigh | 0.019251 | 0.019251 | 0.019251 | 0.0 | 3.04 Comm | 0.017206 | 0.017206 | 0.017206 | 0.0 | 2.72 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.08 Other | | 0.05026 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24912 ave 24912 max 24912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24912 Ave neighs/atom = 214.759 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 : 111071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111071 -515.64319 -515.64319 130.18608 269.93425 -355.10089 475.72487 -515.64319 0 111100 -515.64429 -515.64429 -78.863973 -140.17021 -155.12094 58.699236 -515.64429 0 111200 -515.6444 -515.6444 1.406933 1.363101 1.520979 1.336719 -515.6444 0 111300 -515.6444 -515.6444 -0.70461888 -0.20212784 -1.5916893 -0.32003952 -515.6444 0 111400 -515.6444 -515.6444 -0.20276288 -0.075858762 -0.44903915 -0.08339074 -515.6444 0 111500 -515.6444 -515.6444 -0.30274119 -0.36490602 -0.35800637 -0.18531119 -515.6444 0 111600 -515.6444 -515.6444 0.0046155346 -0.00037075303 -0.0055879932 0.01980535 -515.6444 0 111619 -515.6444 -515.6444 -0.006868961 -0.0075442792 -0.0075635723 -0.0054990315 -515.6444 0 Loop time of 0.688744 on 1 procs for 548 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 = -515.643188738 -515.644399455 -515.644399455 Force two-norm initial, final = 0.539714 9.59545e-06 Force max component initial, final = 0.375751 5.97575e-06 Final line search alpha, max atom move = 1 5.97575e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58771 | 0.58771 | 0.58771 | 0.0 | 85.33 Neigh | 0.025801 | 0.025801 | 0.025801 | 0.0 | 3.75 Comm | 0.018798 | 0.018798 | 0.018798 | 0.0 | 2.73 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.08 Other | | 0.05576 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24897 ave 24897 max 24897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24897 Ave neighs/atom = 214.629 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111619 -515.49632 -515.49632 173.54723 124.82243 -264.14884 659.9681 -515.49632 0 111700 -515.4986 -515.4986 45.198039 61.279766 -71.439025 145.75338 -515.4986 0 111800 -515.49861 -515.49861 -0.38810071 -0.21557235 0.21653692 -1.1652667 -515.49861 0 111900 -515.49861 -515.49861 0.16438493 -0.023184326 0.27948988 0.23684923 -515.49861 0 112000 -515.49861 -515.49861 -0.0012122974 0.015094414 0.00059616842 -0.019327475 -515.49861 0 112100 -515.49861 -515.49861 -8.6687999e-05 -0.00027747197 0.00010504529 -8.7637316e-05 -515.49861 0 112200 -515.49861 -515.49861 5.9174489e-09 -5.0394804e-07 -7.0916659e-07 1.230867e-06 -515.49861 0 112300 -515.49861 -515.49861 -4.5679806e-10 1.0817552e-08 -1.1452763e-08 -7.3518338e-10 -515.49861 0 112313 -515.49861 -515.49861 -6.1573024e-09 -2.4601413e-08 -1.4480593e-08 2.0610098e-08 -515.49861 0 Loop time of 0.807874 on 1 procs for 694 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 = -515.496315664 -515.498611777 -515.498611777 Force two-norm initial, final = 0.611302 2.80837e-11 Force max component initial, final = 0.521342 1.94379e-11 Final line search alpha, max atom move = 1 1.94379e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69825 | 0.69825 | 0.69825 | 0.0 | 86.43 Neigh | 0.023644 | 0.023644 | 0.023644 | 0.0 | 2.93 Comm | 0.021656 | 0.021656 | 0.021656 | 0.0 | 2.68 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.08 Other | | 0.06356 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 112313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112313 -515.31576 -515.31576 221.16068 -10.123283 -165.40652 839.01185 -515.31576 0 112400 -515.31952 -515.31952 -2.6568533 -6.4545328 -1.7421344 0.2261072 -515.31952 0 112500 -515.31952 -515.31952 -1.6333151 0.78269099 -4.7224474 -0.96018882 -515.31952 0 112600 -515.31953 -515.31953 3.0962231 2.3443297 5.3272176 1.617122 -515.31953 0 112700 -515.31953 -515.31953 0.31549343 0.29271349 0.44256168 0.21120512 -515.31953 0 112800 -515.31953 -515.31953 -0.21402247 -0.15440365 -0.32271402 -0.16494974 -515.31953 0 112900 -515.31953 -515.31953 -0.004524214 0.24633159 -0.34817479 0.088270557 -515.31953 0 112912 -515.31953 -515.31953 -0.0015765778 -0.079554914 0.059574575 0.015250606 -515.31953 0 Loop time of 0.745719 on 1 procs for 599 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 = -515.315763365 -515.319526111 -515.319526111 Force two-norm initial, final = 0.730105 0.000113045 Force max component initial, final = 0.662901 6.28791e-05 Final line search alpha, max atom move = 1 6.28791e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63267 | 0.63267 | 0.63267 | 0.0 | 84.84 Neigh | 0.031972 | 0.031972 | 0.031972 | 0.0 | 4.29 Comm | 0.020879 | 0.020879 | 0.020879 | 0.0 | 2.80 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.08 Other | | 0.05948 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24880 ave 24880 max 24880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24880 Ave neighs/atom = 214.483 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112912 -515.1107 -515.1107 277.75132 -110.47591 -67.177017 1010.9069 -515.1107 0 113000 -515.11624 -515.11624 -0.32279985 -8.9905828 1.3678597 6.6543235 -515.11624 0 113100 -515.11626 -515.11626 0.60555583 -1.5167509 2.3917242 0.9416942 -515.11626 0 113200 -515.11626 -515.11626 0.21242739 -0.21822832 0.4536868 0.40182369 -515.11626 0 113300 -515.11626 -515.11626 0.41400713 0.57103019 0.094015346 0.57697586 -515.11626 0 113400 -515.11626 -515.11626 0.031405458 -0.068229233 0.066428269 0.096017337 -515.11626 0 113500 -515.11626 -515.11626 0.0039975342 -0.001796854 0.008167027 0.0056224296 -515.11626 0 113534 -515.11626 -515.11626 8.1010465e-05 0.00016554194 -4.2854133e-05 0.00012034359 -515.11626 0 Loop time of 0.750728 on 1 procs for 622 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 = -515.110699533 -515.116259208 -515.116259208 Force two-norm initial, final = 0.868779 3.77305e-07 Force max component initial, final = 0.798921 1.30897e-07 Final line search alpha, max atom move = 1 1.30897e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6381 | 0.6381 | 0.6381 | 0.0 | 85.00 Neigh | 0.032094 | 0.032094 | 0.032094 | 0.0 | 4.28 Comm | 0.02058 | 0.02058 | 0.02058 | 0.0 | 2.74 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.08 Other | | 0.05923 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 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 : 113534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113534 -514.89336 -514.89336 344.68783 -157.21172 20.485653 1170.7896 -514.89336 0 113600 -514.90084 -514.90084 -12.919395 0.093852785 4.2779987 -43.130038 -514.90084 0 113700 -514.90093 -514.90093 2.5013713 -3.3028325 -0.55628136 11.363228 -514.90093 0 113800 -514.90094 -514.90094 1.1617459 -0.94877552 1.2876136 3.1463995 -514.90094 0 113900 -514.90094 -514.90094 0.096424828 -0.011961154 -0.10972524 0.41096087 -514.90094 0 114000 -514.90094 -514.90094 -0.001141895 -0.012089004 -0.0011803443 0.0098436631 -514.90094 0 114049 -514.90094 -514.90094 3.7152047e-05 2.8990677e-05 -0.00049413925 0.00057660472 -514.90094 0 Loop time of 0.624509 on 1 procs for 515 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.89335678 -514.900935385 -514.900935385 Force two-norm initial, final = 1.00248 6.10847e-07 Force max component initial, final = 0.925606 4.55822e-07 Final line search alpha, max atom move = 1 4.55822e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51061 | 0.51061 | 0.51061 | 0.0 | 81.76 Neigh | 0.048271 | 0.048271 | 0.048271 | 0.0 | 7.73 Comm | 0.01811 | 0.01811 | 0.01811 | 0.0 | 2.90 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.08 Other | | 0.04693 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114049 -514.67786 -514.67786 414.07123 -145.14942 90.373113 1296.99 -514.67786 0 114100 -514.68695 -514.68695 -8.627426 91.530375 -76.740365 -40.672288 -514.68695 0 114200 -514.68736 -514.68736 -2.0418021 3.5494937 -17.972479 8.297579 -514.68736 0 114300 -514.68736 -514.68736 0.13869947 -2.0263797 -1.0842639 3.526742 -514.68736 0 114400 -514.68736 -514.68736 0.4979424 0.11037715 0.71612696 0.66732309 -514.68736 0 114500 -514.68736 -514.68736 -1.8100208 -1.9802393 -1.1368722 -2.3129509 -514.68736 0 114600 -514.68736 -514.68736 -0.0078685273 0.14610824 -0.048278257 -0.12143557 -514.68736 0 114700 -514.68736 -514.68736 -0.012235161 -0.019456094 0.012275092 -0.029524481 -514.68736 0 114800 -514.68736 -514.68736 -0.0058737765 -0.0011933071 -0.0060619094 -0.010366113 -514.68736 0 114900 -514.68736 -514.68736 -2.2982708e-06 -2.9348355e-06 -1.7696866e-06 -2.1902905e-06 -514.68736 0 114960 -514.68736 -514.68736 1.3011887e-09 -5.1251997e-08 7.2849717e-08 -1.7694154e-08 -514.68736 0 Loop time of 1.10452 on 1 procs for 911 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 = -514.677855797 -514.687361641 -514.687361641 Force two-norm initial, final = 1.10485 8.32344e-11 Force max component initial, final = 1.02587 5.76478e-11 Final line search alpha, max atom move = 1 5.76478e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94289 | 0.94289 | 0.94289 | 0.0 | 85.37 Neigh | 0.042375 | 0.042375 | 0.042375 | 0.0 | 3.84 Comm | 0.030371 | 0.030371 | 0.030371 | 0.0 | 2.75 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.08 Other | | 0.08785 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24780 ave 24780 max 24780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24780 Ave neighs/atom = 213.621 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114960 -514.47803 -514.47803 471.2688 -84.079487 138.06533 1359.8206 -514.47803 0 115000 -514.48777 -514.48777 -139.43076 -290.52376 -120.62165 -7.1468594 -514.48777 0 115100 -514.48884 -514.48884 18.748211 17.841884 3.6149613 34.787789 -514.48884 0 115200 -514.48887 -514.48887 -4.2940432 -8.4541487 -16.112215 11.684234 -514.48887 0 115300 -514.48888 -514.48888 -1.6578776 0.21635198 -5.2165744 0.026589553 -514.48888 0 115400 -514.48888 -514.48888 -0.87833727 -0.53270111 -0.62157375 -1.4807369 -514.48888 0 115500 -514.48888 -514.48888 -0.14838311 -0.1155945 -0.19217101 -0.13738384 -514.48888 0 115542 -514.48888 -514.48888 0.047472594 0.055452828 0.047442748 0.039522207 -514.48888 0 Loop time of 0.799683 on 1 procs for 582 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 = -514.478025349 -514.488883138 -514.488883138 Force two-norm initial, final = 1.15237 8.51328e-05 Force max component initial, final = 1.07624 4.39281e-05 Final line search alpha, max atom move = 1 4.39281e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60306 | 0.60306 | 0.60306 | 0.0 | 75.41 Neigh | 0.11286 | 0.11286 | 0.11286 | 0.0 | 14.11 Comm | 0.025507 | 0.025507 | 0.025507 | 0.0 | 3.19 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.07 Other | | 0.05754 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24756 ave 24756 max 24756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24756 Ave neighs/atom = 213.414 Neighbor list builds = 207 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115542 -514.30503 -514.30503 507.55911 11.862793 164.35723 1346.4573 -514.30503 0 115600 -514.31586 -514.31586 -107.25609 -235.5882 -5.9446982 -80.235362 -514.31586 0 115700 -514.31627 -514.31627 -49.844027 -36.220677 -61.625905 -51.685499 -514.31627 0 115800 -514.31627 -514.31627 -2.4972174 -2.5299946 -1.8690754 -3.0925823 -514.31627 0 115900 -514.31627 -514.31627 -0.19907332 -0.15680849 -0.24771265 -0.19269883 -514.31627 0 116000 -514.31627 -514.31627 -0.0028052578 0.010173017 0.005037712 -0.023626503 -514.31627 0 116100 -514.31627 -514.31627 -6.1668673e-05 0.00017581054 0.00011735751 -0.00047817407 -514.31627 0 116139 -514.31627 -514.31627 7.0810372e-05 0.0014183711 -0.001312327 0.00010638695 -514.31627 0 Loop time of 0.765092 on 1 procs for 597 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 = -514.305029641 -514.316273107 -514.316273107 Force two-norm initial, final = 1.13817 1.56158e-06 Force max component initial, final = 1.06648 1.1245e-06 Final line search alpha, max atom move = 1 1.1245e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63276 | 0.63276 | 0.63276 | 0.0 | 82.70 Neigh | 0.048484 | 0.048484 | 0.048484 | 0.0 | 6.34 Comm | 0.023268 | 0.023268 | 0.023268 | 0.0 | 3.04 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.08 Other | | 0.05982 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24732 ave 24732 max 24732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24732 Ave neighs/atom = 213.207 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116139 -514.16592 -514.16592 519.4385 125.17185 173.67927 1259.4644 -514.16592 0 116200 -514.17575 -514.17575 -62.722278 98.787193 -88.083023 -198.871 -514.17575 0 116300 -514.17641 -514.17641 -7.8545075 -13.697777 -0.66501612 -9.2007292 -514.17641 0 116400 -514.17642 -514.17642 -0.62467267 -0.6563865 -0.74993909 -0.46769243 -514.17642 0 116500 -514.17642 -514.17642 -0.34551952 -0.37558919 -0.53381257 -0.1271568 -514.17642 0 116600 -514.17642 -514.17642 0.011045575 0.020609563 -0.078976054 0.091503215 -514.17642 0 116700 -514.17642 -514.17642 0.0013977484 0.00084264746 0.0022810108 0.001069587 -514.17642 0 116799 -514.17642 -514.17642 -8.3869278e-06 -0.00010588569 3.0214673e-05 5.0510235e-05 -514.17642 0 Loop time of 0.800093 on 1 procs for 660 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 = -514.165918163 -514.176419713 -514.176419713 Force two-norm initial, final = 1.06854 1.00516e-07 Force max component initial, final = 0.998453 8.40203e-08 Final line search alpha, max atom move = 1 8.40203e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66061 | 0.66061 | 0.66061 | 0.0 | 82.57 Neigh | 0.053777 | 0.053777 | 0.053777 | 0.0 | 6.72 Comm | 0.023509 | 0.023509 | 0.023509 | 0.0 | 2.94 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.08 Other | | 0.06143 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24728 ave 24728 max 24728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24728 Ave neighs/atom = 213.172 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116799 -514.06301 -514.06301 497.64922 224.41809 165.42511 1103.1045 -514.06301 0 116800 -514.06316 -514.06316 -240.7801 -323.22743 -345.63653 -53.476342 -514.06316 0 116900 -514.0715 -514.0715 0.7663894 -22.158126 11.95043 12.506864 -514.0715 0 117000 -514.07162 -514.07162 1.9954248 -13.734927 9.1339343 10.587267 -514.07162 0 117100 -514.07162 -514.07162 0.028783843 -0.15685051 0.36826376 -0.12506172 -514.07162 0 117200 -514.07162 -514.07162 0.00014555661 -0.00055956009 0.00033774789 0.00065848202 -514.07162 0 117250 -514.07162 -514.07162 -1.0684409e-06 0.00052111832 -0.00011866336 -0.00040566028 -514.07162 0 Loop time of 0.583686 on 1 procs for 451 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 = -514.06300612 -514.07162155 -514.07162155 Force two-norm initial, final = 0.948183 1.63355e-06 Force max component initial, final = 0.875327 4.1387e-07 Final line search alpha, max atom move = 1 4.1387e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46814 | 0.46814 | 0.46814 | 0.0 | 80.20 Neigh | 0.05342 | 0.05342 | 0.05342 | 0.0 | 9.15 Comm | 0.017581 | 0.017581 | 0.017581 | 0.0 | 3.01 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.07 Other | | 0.04402 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24725 ave 24725 max 24725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24725 Ave neighs/atom = 213.147 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117250 -513.99392 -513.99392 436.53904 280.35559 140.76059 888.50095 -513.99392 0 117300 -513.99905 -513.99905 -68.640639 -123.19451 8.2055253 -90.932936 -513.99905 0 117400 -513.99986 -513.99986 -1.777071 -4.0233961 5.097459 -6.4052759 -513.99986 0 117500 -513.99987 -513.99987 -4.0405643 -1.9577273 -8.004722 -2.1592436 -513.99987 0 117600 -513.99987 -513.99987 -0.22828665 -0.29049787 -0.17464511 -0.21971698 -513.99987 0 117700 -513.99987 -513.99987 0.0052785378 -0.018447441 -0.0056060208 0.039889075 -513.99987 0 117800 -513.99987 -513.99987 -0.0003112717 0.00011424255 0.00021288034 -0.001260938 -513.99987 0 117900 -513.99987 -513.99987 -0.00031177468 -0.00033330582 -0.0036300292 0.003028011 -513.99987 0 118000 -513.99987 -513.99987 0.00014245199 0.00013686728 0.00016267834 0.00012781035 -513.99987 0 118048 -513.99987 -513.99987 -3.1017711e-06 -1.4161178e-05 -1.2292371e-05 1.7148235e-05 -513.99987 0 Loop time of 0.94817 on 1 procs for 798 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 = -513.993922685 -513.999870331 -513.999870331 Force two-norm initial, final = 0.782051 2.02573e-08 Force max component initial, final = 0.705698 1.36223e-08 Final line search alpha, max atom move = 1 1.36223e-08 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7995 | 0.7995 | 0.7995 | 0.0 | 84.32 Neigh | 0.047723 | 0.047723 | 0.047723 | 0.0 | 5.03 Comm | 0.0265 | 0.0265 | 0.0265 | 0.0 | 2.79 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.08 Other | | 0.07356 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24722 ave 24722 max 24722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24722 Ave neighs/atom = 213.121 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118048 -513.95313 -513.95313 329.7204 260.25346 100.40502 628.50271 -513.95313 0 118100 -513.95597 -513.95597 22.347015 17.944828 92.939065 -43.842849 -513.95597 0 118200 -513.95626 -513.95626 6.9949351 3.6387105 7.2585082 10.087587 -513.95626 0 118300 -513.95626 -513.95626 1.7952 3.8553386 -0.1594965 1.6897578 -513.95626 0 118400 -513.95626 -513.95626 -4.7574777 -6.5849195 0.026371054 -7.7138847 -513.95626 0 118500 -513.95627 -513.95627 -0.65859096 -0.96988502 -0.57696225 -0.42892561 -513.95627 0 118600 -513.95627 -513.95627 -0.037208202 -0.030341019 -0.092918308 0.011634721 -513.95627 0 118700 -513.95627 -513.95627 -0.071834938 -0.068268399 -0.071214121 -0.076022294 -513.95627 0 118800 -513.95627 -513.95627 -0.0044998112 -0.007019361 -0.0019546657 -0.004525407 -513.95627 0 118900 -513.95627 -513.95627 -3.082443e-07 -0.00012471997 -0.00034690294 0.00047069818 -513.95627 0 119000 -513.95627 -513.95627 -2.1645554e-08 8.8547403e-07 -1.298535e-06 3.481243e-07 -513.95627 0 119100 -513.95627 -513.95627 -3.3021157e-09 1.9791625e-08 -1.985396e-08 -9.8440117e-09 -513.95627 0 119153 -513.95627 -513.95627 6.371564e-09 2.4429172e-09 6.8239965e-09 9.8477781e-09 -513.95627 0 Loop time of 1.30661 on 1 procs for 1105 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 = -513.953131992 -513.956266022 -513.956266022 Force two-norm initial, final = 0.568642 1.20382e-11 Force max component initial, final = 0.499609 7.82917e-12 Final line search alpha, max atom move = 1 7.82917e-12 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1139 | 1.1139 | 1.1139 | 0.0 | 85.25 Neigh | 0.050925 | 0.050925 | 0.050925 | 0.0 | 3.90 Comm | 0.037131 | 0.037131 | 0.037131 | 0.0 | 2.84 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.08 Other | | 0.1033 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24694 ave 24694 max 24694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24694 Ave neighs/atom = 212.879 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119153 -513.93441 -513.93441 184.2325 166.42704 49.122814 337.14763 -513.93441 0 119200 -513.93529 -513.93529 -9.8175255 -101.51679 -57.040577 129.10479 -513.93529 0 119300 -513.93537 -513.93537 3.6618434 6.015259 3.0225746 1.9476968 -513.93537 0 119400 -513.93537 -513.93537 1.124716 1.0113168 1.1563284 1.2065029 -513.93537 0 119500 -513.93537 -513.93537 0.26792606 0.2386661 0.60418622 -0.039074141 -513.93537 0 119600 -513.93537 -513.93537 0.10349367 0.19524454 0.14021848 -0.024982 -513.93537 0 119700 -513.93537 -513.93537 0.031255759 0.0094591629 0.046198888 0.038109227 -513.93537 0 119800 -513.93537 -513.93537 0.00092375234 0.0008956469 0.0022201508 -0.00034454072 -513.93537 0 119900 -513.93537 -513.93537 -0.00012009186 -8.6125033e-05 -0.00015866137 -0.00011548918 -513.93537 0 120000 -513.93537 -513.93537 3.4552192e-08 2.7085522e-08 4.6069781e-08 3.0501273e-08 -513.93537 0 120076 -513.93537 -513.93537 3.3958407e-09 2.0395331e-10 8.3188966e-09 1.6646722e-09 -513.93537 0 Loop time of 1.11373 on 1 procs for 923 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 = -513.934408845 -513.935372009 -513.935372009 Force two-norm initial, final = 0.313076 9.69313e-12 Force max component initial, final = 0.268174 6.61932e-12 Final line search alpha, max atom move = 1 6.61932e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94034 | 0.94034 | 0.94034 | 0.0 | 84.43 Neigh | 0.050334 | 0.050334 | 0.050334 | 0.0 | 4.52 Comm | 0.032773 | 0.032773 | 0.032773 | 0.0 | 2.94 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.08 Other | | 0.08919 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24673 ave 24673 max 24673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24673 Ave neighs/atom = 212.698 Neighbor list builds = 86 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120076 -513.93353 -513.93353 17.736303 28.153862 -7.2243385 32.279387 -513.93353 0 120100 -513.93357 -513.93357 16.477797 -19.718033 29.236022 39.915402 -513.93357 0 120200 -513.93359 -513.93359 0.81672633 0.8821489 3.8207197 -2.2526896 -513.93359 0 120300 -513.93359 -513.93359 -2.4900272 -3.6654823 -3.458542 -0.34605744 -513.93359 0 120400 -513.93359 -513.93359 -3.8328804 -3.5633495 -6.9821671 -0.95312459 -513.93359 0 120500 -513.93359 -513.93359 -0.0048148269 0.079561059 -0.12347512 0.029469585 -513.93359 0 120600 -513.93359 -513.93359 -0.0017415939 -0.00052203977 -0.011107186 0.0064044442 -513.93359 0 120613 -513.93359 -513.93359 -0.0046500235 -0.0021506308 0.041516512 -0.053315952 -513.93359 0 Loop time of 0.646473 on 1 procs for 537 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 = -513.933527367 -513.933590519 -513.933590519 Force two-norm initial, final = 0.0406578 5.48657e-05 Force max component initial, final = 0.0256847 4.24237e-05 Final line search alpha, max atom move = 1 4.24237e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56321 | 0.56321 | 0.56321 | 0.0 | 87.12 Neigh | 0.012383 | 0.012383 | 0.012383 | 0.0 | 1.92 Comm | 0.017315 | 0.017315 | 0.017315 | 0.0 | 2.68 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.08 Other | | 0.05284 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24669 ave 24669 max 24669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24669 Ave neighs/atom = 212.664 Neighbor list builds = 24 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120613 -513.94987 -513.94987 -151.24572 -118.0384 -63.952055 -271.74671 -513.94987 0 120700 -513.9505 -513.9505 -9.9013972 -0.21800311 -24.289229 -5.1969593 -513.9505 0 120800 -513.95052 -513.95052 -3.4827989 -2.9999116 -7.4878774 0.039392376 -513.95052 0 120900 -513.95053 -513.95053 -4.0365647 -3.8740696 -4.8845748 -3.3510497 -513.95053 0 121000 -513.95053 -513.95053 0.32183137 0.31443291 0.66568464 -0.014623438 -513.95053 0 121100 -513.95053 -513.95053 0.0081370228 0.0041460599 0.004735261 0.015529747 -513.95053 0 121200 -513.95053 -513.95053 -3.7401378e-05 0.0017507429 0.00018468143 -0.0020476284 -513.95053 0 121235 -513.95053 -513.95053 3.1732331e-06 0.00010688016 0.00013177271 -0.00022913317 -513.95053 0 Loop time of 0.756186 on 1 procs for 622 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.949869195 -513.950530294 -513.950530294 Force two-norm initial, final = 0.250597 2.51856e-07 Force max component initial, final = 0.216236 1.82317e-07 Final line search alpha, max atom move = 1 1.82317e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63291 | 0.63291 | 0.63291 | 0.0 | 83.70 Neigh | 0.041894 | 0.041894 | 0.041894 | 0.0 | 5.54 Comm | 0.021491 | 0.021491 | 0.021491 | 0.0 | 2.84 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.08 Other | | 0.05918 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24681 ave 24681 max 24681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24681 Ave neighs/atom = 212.767 Neighbor list builds = 77 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121235 -513.98653 -513.98653 -305.44214 -235.34485 -117.39337 -563.58819 -513.98653 0 121300 -513.98903 -513.98903 1.2558015 -39.560243 -9.306429 52.634076 -513.98903 0 121400 -513.98915 -513.98915 3.5981663 -0.020366589 14.950878 -4.136012 -513.98915 0 121500 -513.98916 -513.98916 -0.73995403 -1.032376 -0.60655429 -0.58093177 -513.98916 0 121600 -513.98916 -513.98916 0.13628751 0.074527691 0.39388475 -0.059549905 -513.98916 0 121700 -513.98916 -513.98916 0.0060321554 -0.075545196 0.018076461 0.075565201 -513.98916 0 121800 -513.98916 -513.98916 0.00019225654 0.0004158506 0.00032781238 -0.00016689335 -513.98916 0 121815 -513.98916 -513.98916 -0.00033258703 -0.00045944095 5.6245625e-05 -0.00059456575 -513.98916 0 Loop time of 0.742713 on 1 procs for 580 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 = -513.986534304 -513.989159066 -513.989159066 Force two-norm initial, final = 0.513427 7.01239e-07 Force max component initial, final = 0.448333 4.72922e-07 Final line search alpha, max atom move = 1 4.72922e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59636 | 0.59636 | 0.59636 | 0.0 | 80.29 Neigh | 0.065489 | 0.065489 | 0.065489 | 0.0 | 8.82 Comm | 0.022744 | 0.022744 | 0.022744 | 0.0 | 3.06 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.08 Other | | 0.05739 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24701 ave 24701 max 24701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24701 Ave neighs/atom = 212.94 Neighbor list builds = 118 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121815 -514.0493 -514.0493 -429.18322 -292.57754 -163.09479 -831.87734 -514.0493 0 121900 -514.05438 -514.05438 -88.276869 -20.161435 -54.255051 -190.41412 -514.05438 0 122000 -514.05474 -514.05474 -8.4899367 -7.8654325 7.6325569 -25.236935 -514.05474 0 122100 -514.05476 -514.05476 -0.65583976 0.15428776 1.9823204 -4.1041274 -514.05476 0 122200 -514.05476 -514.05476 0.88790173 -1.3481501 1.1715674 2.8402878 -514.05476 0 122300 -514.05476 -514.05476 -0.027121603 -0.11320407 0.16482935 -0.13299009 -514.05476 0 122344 -514.05476 -514.05476 -0.0033807319 -0.010943417 -0.001026462 0.0018276837 -514.05476 0 Loop time of 0.721213 on 1 procs for 529 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 = -514.049296999 -514.054761894 -514.054761894 Force two-norm initial, final = 0.741757 2.08782e-05 Force max component initial, final = 0.661373 8.69423e-06 Final line search alpha, max atom move = 1 8.69423e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54568 | 0.54568 | 0.54568 | 0.0 | 75.66 Neigh | 0.098222 | 0.098222 | 0.098222 | 0.0 | 13.62 Comm | 0.024306 | 0.024306 | 0.024306 | 0.0 | 3.37 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.08 Other | | 0.05236 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24727 ave 24727 max 24727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24727 Ave neighs/atom = 213.164 Neighbor list builds = 182 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122344 -514.14445 -514.14445 -518.94875 -284.12215 -195.58052 -1077.1436 -514.14445 0 122400 -514.15214 -514.15214 100.99631 185.48156 124.98264 -7.4752858 -514.15214 0 122500 -514.15297 -514.15297 -4.5338308 28.59477 -34.675586 -7.520677 -514.15297 0 122600 -514.15301 -514.15301 -4.3675925 6.8210453 -15.716014 -4.2078085 -514.15301 0 122700 -514.15301 -514.15301 0.47139887 0.48001165 0.4948822 0.43930276 -514.15301 0 122800 -514.15302 -514.15302 1.1137009 0.73526896 0.89132821 1.7145054 -514.15302 0 122900 -514.15302 -514.15302 0.7623512 0.3168663 0.89366645 1.0765208 -514.15302 0 123000 -514.15302 -514.15302 0.5481182 -0.38470308 0.99695247 1.0321052 -514.15302 0 123100 -514.15302 -514.15302 0.030286338 -0.0008699773 0.048943712 0.042785281 -514.15302 0 123200 -514.15302 -514.15302 0.059528555 0.091997688 0.048776962 0.037811015 -514.15302 0 123300 -514.15302 -514.15302 0.040855718 0.076551268 0.022676354 0.023339531 -514.15302 0 123400 -514.15302 -514.15302 1.8748188e-06 -0.00063982763 0.00085918078 -0.0002137287 -514.15302 0 123500 -514.15302 -514.15302 -1.8991923e-05 -2.6382227e-05 -2.4724564e-05 -5.8689776e-06 -514.15302 0 123600 -514.15302 -514.15302 -1.0476463e-08 -6.0855982e-09 1.7133393e-09 -2.7057129e-08 -514.15302 0 123601 -514.15302 -514.15302 1.6360281e-07 1.6052296e-07 1.8349585e-07 1.4678963e-07 -514.15302 0 Loop time of 1.46036 on 1 procs for 1257 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 = -514.144447886 -514.15301645 -514.15301645 Force two-norm initial, final = 0.937614 2.32091e-10 Force max component initial, final = 0.855677 1.45643e-10 Final line search alpha, max atom move = 1 1.45643e-10 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2186 | 1.2186 | 1.2186 | 0.0 | 83.44 Neigh | 0.082886 | 0.082886 | 0.082886 | 0.0 | 5.68 Comm | 0.042833 | 0.042833 | 0.042833 | 0.0 | 2.93 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.02 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.08 Other | | 0.1147 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24739 ave 24739 max 24739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24739 Ave neighs/atom = 213.267 Neighbor list builds = 167 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123601 -514.27661 -514.27661 -580.01134 -227.16191 -211.22389 -1301.6482 -514.27661 0 123700 -514.28772 -514.28772 24.521874 58.313286 12.506055 2.7462795 -514.28772 0 123800 -514.28795 -514.28795 3.5806736 3.6736054 3.9529299 3.1154855 -514.28795 0 123900 -514.28796 -514.28796 0.31645019 0.06530451 3.7246791 -2.840633 -514.28796 0 124000 -514.28796 -514.28796 -0.036580529 0.076869565 -0.077953522 -0.10865763 -514.28796 0 124040 -514.28796 -514.28796 -0.042193167 0.14529847 -0.14441652 -0.12746146 -514.28796 0 Loop time of 0.56944 on 1 procs for 439 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 = -514.276613316 -514.287958414 -514.287958414 Force two-norm initial, final = 1.11056 0.000200387 Force max component initial, final = 1.03304 0.0001152 Final line search alpha, max atom move = 1 0.0001152 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44535 | 0.44535 | 0.44535 | 0.0 | 78.21 Neigh | 0.063196 | 0.063196 | 0.063196 | 0.0 | 11.10 Comm | 0.017735 | 0.017735 | 0.017735 | 0.0 | 3.11 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.08 Other | | 0.04265 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24767 ave 24767 max 24767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24767 Ave neighs/atom = 213.509 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124040 -514.44699 -514.44699 -608.19911 -137.64779 -207.95544 -1478.9941 -514.44699 0 124100 -514.45881 -514.45881 32.131178 -0.25267809 143.4124 -46.766193 -514.45881 0 124200 -514.45999 -514.45999 15.917092 10.740126 14.383169 22.62798 -514.45999 0 124300 -514.46002 -514.46002 8.7320332 11.859604 2.6931029 11.643393 -514.46002 0 124400 -514.46002 -514.46002 -0.66068461 -0.76544116 -1.1590489 -0.05756381 -514.46002 0 124500 -514.46002 -514.46002 -0.50370858 -0.35478799 -0.53746406 -0.61887368 -514.46002 0 124600 -514.46002 -514.46002 -0.074380895 -0.12774368 0.028609153 -0.12400816 -514.46002 0 124700 -514.46002 -514.46002 -0.025880056 0.025261557 -0.14527002 0.042368296 -514.46002 0 124800 -514.46002 -514.46002 0.03258068 -0.0010884481 0.070555996 0.028274493 -514.46002 0 124841 -514.46002 -514.46002 -0.0011557202 -0.0020789256 -0.00024965676 -0.0011385782 -514.46002 0 Loop time of 0.956585 on 1 procs for 801 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 = -514.446989303 -514.460019353 -514.460019353 Force two-norm initial, final = 1.24536 2.34606e-06 Force max component initial, final = 1.17259 1.64655e-06 Final line search alpha, max atom move = 1 1.64655e-06 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78999 | 0.78999 | 0.78999 | 0.0 | 82.58 Neigh | 0.061763 | 0.061763 | 0.061763 | 0.0 | 6.46 Comm | 0.027946 | 0.027946 | 0.027946 | 0.0 | 2.92 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.08 Other | | 0.07589 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24791 ave 24791 max 24791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24791 Ave neighs/atom = 213.716 Neighbor list builds = 124 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124841 -514.6513 -514.6513 -600.04466 -37.274669 -184.26551 -1578.5938 -514.6513 0 124900 -514.66424 -514.66424 -72.850318 -110.85748 -49.376075 -58.317402 -514.66424 0 125000 -514.66446 -514.66446 -28.04171 -22.584007 -28.506311 -33.034811 -514.66446 0 125100 -514.66447 -514.66447 -0.042651989 -2.0533721 -3.330795 5.2562111 -514.66447 0 125200 -514.66447 -514.66447 -0.41009211 -1.395996 0.17884319 -0.013123521 -514.66447 0 125300 -514.66447 -514.66447 0.0021164397 0.0014986136 0.0012020664 0.0036486391 -514.66447 0 125400 -514.66447 -514.66447 2.9994277e-06 -7.6773566e-06 2.689129e-05 -1.021565e-05 -514.66447 0 125500 -514.66447 -514.66447 -4.3118166e-09 -6.4333825e-07 -3.51653e-07 9.820558e-07 -514.66447 0 125575 -514.66447 -514.66447 6.659916e-08 -5.6753018e-09 1.0273514e-07 1.0273764e-07 -514.66447 0 Loop time of 0.884481 on 1 procs for 734 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.651297292 -514.66447044 -514.66447044 Force two-norm initial, final = 1.32038 1.15364e-10 Force max component initial, final = 1.25033 8.13708e-11 Final line search alpha, max atom move = 1 8.13708e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72623 | 0.72623 | 0.72623 | 0.0 | 82.11 Neigh | 0.06207 | 0.06207 | 0.06207 | 0.0 | 7.02 Comm | 0.026019 | 0.026019 | 0.026019 | 0.0 | 2.94 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.08 Other | | 0.06934 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24804 ave 24804 max 24804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24804 Ave neighs/atom = 213.828 Neighbor list builds = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125575 -514.87953 -514.87953 -557.3806 50.683205 -138.48579 -1584.3392 -514.87953 0 125600 -514.88976 -514.88976 -6.2832046 342.81018 -239.74607 -121.91372 -514.88976 0 125700 -514.89142 -514.89142 -11.248236 -13.113321 2.2104873 -22.841875 -514.89142 0 125800 -514.89143 -514.89143 2.3500613 0.40116142 1.4143761 5.2346465 -514.89143 0 125900 -514.89143 -514.89143 -0.18405341 -1.3909113 0.21739881 0.62135228 -514.89143 0 126000 -514.89143 -514.89143 -0.029262207 -0.026723509 0.09529925 -0.15636236 -514.89143 0 126032 -514.89143 -514.89143 -0.051107322 -0.065270269 -0.10443273 0.016381029 -514.89143 0 Loop time of 0.55116 on 1 procs for 457 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 = -514.87953371 -514.891432331 -514.891432331 Force two-norm initial, final = 1.32232 0.000127091 Force max component initial, final = 1.25379 8.25964e-05 Final line search alpha, max atom move = 1 8.25964e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44816 | 0.44816 | 0.44816 | 0.0 | 81.31 Neigh | 0.04202 | 0.04202 | 0.04202 | 0.0 | 7.62 Comm | 0.016806 | 0.016806 | 0.016806 | 0.0 | 3.05 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.07 Other | | 0.04365 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126032 -515.1175 -515.1175 -485.85002 107.10336 -68.102883 -1496.5505 -515.1175 0 126100 -515.12654 -515.12654 -39.782143 -36.616152 -35.853999 -46.876277 -515.12654 0 126200 -515.12719 -515.12719 -5.6652048 -12.34942 4.5579441 -9.2041384 -515.12719 0 126300 -515.1272 -515.1272 -1.0217527 -1.1837457 -1.4545662 -0.42694619 -515.1272 0 126400 -515.1272 -515.1272 0.31939065 -0.088927667 0.90314285 0.14395676 -515.1272 0 126500 -515.1272 -515.1272 -0.062521362 -0.035385692 -0.14372417 -0.0084542202 -515.1272 0 126600 -515.1272 -515.1272 0.38332222 0.60345778 0.18543851 0.36107037 -515.1272 0 126700 -515.1272 -515.1272 -0.032177757 -0.049020456 0.0046748565 -0.052187671 -515.1272 0 126800 -515.1272 -515.1272 5.1018987e-05 7.2634011e-05 -8.7088964e-05 0.00016751191 -515.1272 0 126900 -515.1272 -515.1272 -2.916863e-06 -3.8745353e-06 -2.6419591e-06 -2.2340945e-06 -515.1272 0 126976 -515.1272 -515.1272 1.0834649e-07 1.6512821e-07 1.0964296e-07 5.0268314e-08 -515.1272 0 Loop time of 1.16556 on 1 procs for 944 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 = -515.117504839 -515.127197758 -515.127197758 Force two-norm initial, final = 1.24946 1.65108e-10 Force max component initial, final = 1.18347 1.30485e-10 Final line search alpha, max atom move = 1 1.30485e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97926 | 0.97926 | 0.97926 | 0.0 | 84.02 Neigh | 0.056015 | 0.056015 | 0.056015 | 0.0 | 4.81 Comm | 0.033257 | 0.033257 | 0.033257 | 0.0 | 2.85 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.08 Other | | 0.09583 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24815 ave 24815 max 24815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24815 Ave neighs/atom = 213.922 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126976 -515.34928 -515.34928 -397.34296 115.66538 24.2176 -1331.9119 -515.34928 0 127000 -515.35587 -515.35587 -64.712589 -138.29182 87.815046 -143.66099 -515.35587 0 127100 -515.35643 -515.35643 -12.901549 10.215166 -19.549086 -29.370726 -515.35643 0 127200 -515.35645 -515.35645 5.5561084 4.8094697 9.5053347 2.3535208 -515.35645 0 127300 -515.35646 -515.35646 -0.15411873 -2.1380788 1.9450008 -0.26927818 -515.35646 0 127400 -515.35646 -515.35646 -0.003336869 -0.0078192113 -0.0040883223 0.0018969268 -515.35646 0 127411 -515.35646 -515.35646 0.023396273 0.033711089 0.019566884 0.016910847 -515.35646 0 Loop time of 0.555875 on 1 procs for 435 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 = -515.349283955 -515.35645749 -515.35645749 Force two-norm initial, final = 1.11416 3.49004e-05 Force max component initial, final = 1.0527 2.66284e-05 Final line search alpha, max atom move = 1 2.66284e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43628 | 0.43628 | 0.43628 | 0.0 | 78.49 Neigh | 0.060297 | 0.060297 | 0.060297 | 0.0 | 10.85 Comm | 0.017251 | 0.017251 | 0.017251 | 0.0 | 3.10 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.08 Other | | 0.04152 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24831 ave 24831 max 24831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24831 Ave neighs/atom = 214.06 Neighbor list builds = 120 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127411 -515.55987 -515.55987 -306.73374 69.118201 129.58759 -1118.907 -515.55987 0 127500 -515.56463 -515.56463 0.15113851 -11.136911 11.795215 -0.2048885 -515.56463 0 127600 -515.56469 -515.56469 -0.75013342 -3.6871458 4.6348939 -3.1981483 -515.56469 0 127700 -515.56469 -515.56469 -0.14933355 -0.22209603 0.11109292 -0.33699755 -515.56469 0 127800 -515.56469 -515.56469 0.0015718765 0.01733256 -0.0069396453 -0.0056772848 -515.56469 0 127900 -515.56469 -515.56469 0.0021735972 0.002245435 0.0042359082 3.9448287e-05 -515.56469 0 128000 -515.56469 -515.56469 3.4394249e-05 6.6872572e-06 4.2856429e-05 5.3639061e-05 -515.56469 0 128100 -515.56469 -515.56469 1.3949087e-07 -1.6209383e-07 3.2356584e-07 2.570006e-07 -515.56469 0 128135 -515.56469 -515.56469 3.2491321e-08 3.1761364e-08 3.2890919e-08 3.2821681e-08 -515.56469 0 Loop time of 0.847061 on 1 procs for 724 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 = -515.559868485 -515.564693363 -515.564693363 Force two-norm initial, final = 0.941711 4.75017e-11 Force max component initial, final = 0.883998 2.59782e-11 Final line search alpha, max atom move = 1 2.59782e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70833 | 0.70833 | 0.70833 | 0.0 | 83.62 Neigh | 0.04399 | 0.04399 | 0.04399 | 0.0 | 5.19 Comm | 0.025131 | 0.025131 | 0.025131 | 0.0 | 2.97 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.08 Other | | 0.06881 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24849 ave 24849 max 24849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24849 Ave neighs/atom = 214.216 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128135 -515.73714 -515.73714 -225.10084 -27.943911 236.52958 -883.88819 -515.73714 0 128200 -515.74002 -515.74002 -15.494481 -28.085131 -2.1672587 -16.231054 -515.74002 0 128300 -515.74006 -515.74006 0.928176 2.0277134 -0.77595525 1.5327698 -515.74006 0 128400 -515.74006 -515.74006 -1.4133313 -1.660728 -1.5360262 -1.0432396 -515.74006 0 128500 -515.74006 -515.74006 -0.066775682 -0.072787215 -0.066511379 -0.061028452 -515.74006 0 128600 -515.74006 -515.74006 -0.0021613559 -0.00072320605 -0.003110035 -0.0026508265 -515.74006 0 128700 -515.74006 -515.74006 4.3766607e-07 -9.676562e-06 2.4224138e-05 -1.3234578e-05 -515.74006 0 128800 -515.74006 -515.74006 7.7211712e-08 3.2002299e-07 1.3690476e-07 -2.2529261e-07 -515.74006 0 128867 -515.74006 -515.74006 1.0064817e-08 -5.3036469e-09 2.4070339e-08 1.1427758e-08 -515.74006 0 Loop time of 0.818629 on 1 procs for 732 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 = -515.737140098 -515.74005853 -515.74005853 Force two-norm initial, final = 0.763247 2.35892e-11 Force max component initial, final = 0.698135 1.90069e-11 Final line search alpha, max atom move = 1 1.90069e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70524 | 0.70524 | 0.70524 | 0.0 | 86.15 Neigh | 0.021736 | 0.021736 | 0.021736 | 0.0 | 2.66 Comm | 0.022724 | 0.022724 | 0.022724 | 0.0 | 2.78 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.08 Other | | 0.0681 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24873 ave 24873 max 24873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24873 Ave neighs/atom = 214.422 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128867 -515.87292 -515.87292 -155.35522 -159.11306 336.37112 -643.32374 -515.87292 0 128900 -515.87438 -515.87438 -2.1545467 20.807055 -12.918107 -14.352588 -515.87438 0 129000 -515.87445 -515.87445 4.5472762 -1.776815 7.7725573 7.6460863 -515.87445 0 129100 -515.87446 -515.87446 17.971239 14.678076 22.418737 16.816905 -515.87446 0 129200 -515.87446 -515.87446 -0.3560216 -0.054343548 -0.81060424 -0.20311701 -515.87446 0 129300 -515.87446 -515.87446 0.00098711888 0.0046967381 0.0041681445 -0.005903526 -515.87446 0 129316 -515.87446 -515.87446 0.0028184682 0.0068746979 0.0042727209 -0.0026920141 -515.87446 0 Loop time of 0.538 on 1 procs for 449 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 = -515.872924059 -515.874461285 -515.874461285 Force two-norm initial, final = 0.614345 8.71091e-06 Force max component initial, final = 0.508039 5.42858e-06 Final line search alpha, max atom move = 1 5.42858e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44711 | 0.44711 | 0.44711 | 0.0 | 83.11 Neigh | 0.031274 | 0.031274 | 0.031274 | 0.0 | 5.81 Comm | 0.015951 | 0.015951 | 0.015951 | 0.0 | 2.96 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.08 Other | | 0.04312 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24873 ave 24873 max 24873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24873 Ave neighs/atom = 214.422 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129316 -515.96338 -515.96338 -98.056441 -302.48863 421.15538 -412.83607 -515.96338 0 129400 -515.96403 -515.96403 -0.1667782 3.787714 -4.4393864 0.15133786 -515.96403 0 129500 -515.96405 -515.96405 0.39671504 -0.091796605 0.66590845 0.61603327 -515.96405 0 129600 -515.96405 -515.96405 0.80167025 1.5415471 0.2764333 0.5870303 -515.96405 0 129700 -515.96405 -515.96405 -0.9120156 -0.055661893 -1.4793425 -1.2010424 -515.96405 0 129800 -515.96405 -515.96405 -0.018183613 -0.018044962 -0.026223537 -0.010282341 -515.96405 0 129900 -515.96405 -515.96405 -0.031904651 0.21114573 -0.063088373 -0.24377131 -515.96405 0 129983 -515.96405 -515.96405 0.012165607 0.019032579 0.011219647 0.0062445962 -515.96405 0 Loop time of 0.796873 on 1 procs for 667 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 = -515.963377854 -515.964049535 -515.964049535 Force two-norm initial, final = 0.536702 2.88353e-05 Force max component initial, final = 0.332555 1.50295e-05 Final line search alpha, max atom move = 1 1.50295e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67265 | 0.67265 | 0.67265 | 0.0 | 84.41 Neigh | 0.035573 | 0.035573 | 0.035573 | 0.0 | 4.46 Comm | 0.023043 | 0.023043 | 0.023043 | 0.0 | 2.89 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.08 Other | | 0.06486 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129983 -516.00893 -516.00893 -51.477004 -434.92292 484.70028 -204.20837 -516.00893 0 130000 -516.00915 -516.00915 10.52313 15.526576 18.182354 -2.1395409 -516.00915 0 130100 -516.00917 -516.00917 -1.9891467 -0.96034089 -2.3323809 -2.6747183 -516.00917 0 130200 -516.00917 -516.00917 -0.53792669 -0.3102361 -1.504186 0.20064202 -516.00917 0 130300 -516.00917 -516.00917 -0.45124727 -0.66675347 -0.21520884 -0.47177951 -516.00917 0 130400 -516.00917 -516.00917 -0.059939077 -0.11611319 -0.30063001 0.23692597 -516.00917 0 130500 -516.00917 -516.00917 -0.0053151503 -0.0025149976 -0.0055839213 -0.0078465319 -516.00917 0 130600 -516.00917 -516.00917 -0.0011299158 -0.0015988492 -0.001156105 -0.00063479313 -516.00917 0 130700 -516.00917 -516.00917 7.0507709e-07 3.5395322e-07 -2.3860813e-06 4.1473594e-06 -516.00917 0 130775 -516.00917 -516.00917 -2.1419278e-08 -2.2807131e-08 -1.9721934e-08 -2.172877e-08 -516.00917 0 Loop time of 0.904208 on 1 procs for 792 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 = -516.008929691 -516.009169021 -516.009169021 Force two-norm initial, final = 0.542272 3.9476e-11 Force max component initial, final = 0.382709 1.80112e-11 Final line search alpha, max atom move = 1 1.80112e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78804 | 0.78804 | 0.78804 | 0.0 | 87.15 Neigh | 0.013983 | 0.013983 | 0.013983 | 0.0 | 1.55 Comm | 0.024948 | 0.024948 | 0.024948 | 0.0 | 2.76 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.08 Other | | 0.07631 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24906 ave 24906 max 24906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24906 Ave neighs/atom = 214.707 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 : 130775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130775 -516.01374 -516.01374 -11.972946 -535.78258 523.56677 -23.70303 -516.01374 0 130800 -516.01386 -516.01386 0.85572861 0.56618825 3.6878914 -1.6868938 -516.01386 0 130900 -516.01386 -516.01386 -0.57454324 -1.1532614 0.13704511 -0.70741339 -516.01386 0 131000 -516.01386 -516.01386 0.029271006 0.00074938363 0.064229289 0.022834345 -516.01386 0 131100 -516.01386 -516.01386 -0.00088928868 -0.01405143 0.019504356 -0.0081207918 -516.01386 0 131148 -516.01386 -516.01386 0.0002010765 -0.0047967934 0.004367358 0.0010326649 -516.01386 0 Loop time of 0.422391 on 1 procs for 373 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 = -516.013736302 -516.013855712 -516.013855712 Force two-norm initial, final = 0.591951 7.44254e-06 Force max component initial, final = 0.423029 3.78831e-06 Final line search alpha, max atom move = 1 3.78831e-06 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36912 | 0.36912 | 0.36912 | 0.0 | 87.39 Neigh | 0.0038979 | 0.0038979 | 0.0038979 | 0.0 | 0.92 Comm | 0.011501 | 0.011501 | 0.011501 | 0.0 | 2.72 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.08 Other | | 0.03744 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 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 : 131148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131148 -515.97337 -515.97337 43.24166 13.424675 -63.655273 179.95558 -515.97337 0 131200 -515.97349 -515.97349 -17.162446 -29.492106 -12.323119 -9.6721129 -515.97349 0 131300 -515.97349 -515.97349 0.015387649 -0.013025277 0.1424109 -0.083222675 -515.97349 0 131400 -515.97349 -515.97349 -0.0085075849 0.060484401 0.032962599 -0.11896975 -515.97349 0 131435 -515.97349 -515.97349 0.036830833 0.038090233 0.065175285 0.0072269796 -515.97349 0 Loop time of 0.336737 on 1 procs for 287 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.97337133 -515.973490994 -515.973490994 Force two-norm initial, final = 0.16001 6.15259e-05 Force max component initial, final = 0.142084 5.14623e-05 Final line search alpha, max atom move = 1 5.14623e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28887 | 0.28887 | 0.28887 | 0.0 | 85.78 Neigh | 0.010581 | 0.010581 | 0.010581 | 0.0 | 3.14 Comm | 0.0093532 | 0.0093532 | 0.0093532 | 0.0 | 2.78 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.08 Other | | 0.02757 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24897 ave 24897 max 24897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24897 Ave neighs/atom = 214.629 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 : 131435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131435 -515.93645 -515.93645 26.588053 -583.46305 504.26642 158.96079 -515.93645 0 131500 -515.93666 -515.93666 0.18520442 1.1632142 -0.13613275 -0.47146819 -515.93666 0 131600 -515.93666 -515.93666 0.52700641 -0.072174964 1.1286721 0.52452214 -515.93666 0 131700 -515.93666 -515.93666 0.70655818 0.99000672 0.64099036 0.48867745 -515.93666 0 131800 -515.93666 -515.93666 -0.78188143 -1.6570448 -1.5788577 0.89025825 -515.93666 0 131900 -515.93666 -515.93666 -0.04646158 0.037179959 -0.073454789 -0.10310991 -515.93666 0 Loop time of 0.515636 on 1 procs for 465 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 = -515.936445463 -515.936660832 -515.936660832 Force two-norm initial, final = 0.62359 0.000104737 Force max component initial, final = 0.460685 8.14091e-05 Final line search alpha, max atom move = 1 8.14091e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44964 | 0.44964 | 0.44964 | 0.0 | 87.20 Neigh | 0.0089436 | 0.0089436 | 0.0089436 | 0.0 | 1.73 Comm | 0.013971 | 0.013971 | 0.013971 | 0.0 | 2.71 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.08 Other | | 0.0426 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24879 ave 24879 max 24879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24879 Ave neighs/atom = 214.474 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 : 131900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131900 -515.87573 -515.87573 62.420725 -580.96519 492.45196 275.7754 -515.87573 0 132000 -515.87612 -515.87612 -0.54570573 -5.537079 0.23948082 3.660481 -515.87612 0 132100 -515.87612 -515.87612 0.11933067 0.14284268 0.081441634 0.13370769 -515.87612 0 132200 -515.87612 -515.87612 0.15840869 0.10738973 0.12607614 0.24176019 -515.87612 0 132230 -515.87612 -515.87612 -0.07731734 -0.10871276 -0.063931809 -0.059307455 -515.87612 0 Loop time of 0.34868 on 1 procs for 330 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 = -515.875727925 -515.876115738 -515.876115738 Force two-norm initial, final = 0.644537 0.000110881 Force max component initial, final = 0.45872 8.58658e-05 Final line search alpha, max atom move = 1 8.58658e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30152 | 0.30152 | 0.30152 | 0.0 | 86.47 Neigh | 0.010046 | 0.010046 | 0.010046 | 0.0 | 2.88 Comm | 0.0096166 | 0.0096166 | 0.0096166 | 0.0 | 2.76 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.08 Other | | 0.02716 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24879 ave 24879 max 24879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24879 Ave neighs/atom = 214.474 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 : 132230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132230 -515.80114 -515.80114 99.679766 -522.65531 457.34051 364.3541 -515.80114 0 132300 -515.80169 -515.80169 -4.158197 -5.597295 1.4962127 -8.3735086 -515.80169 0 132400 -515.80169 -515.80169 -1.4140411 -1.6097238 -1.6755676 -0.95683199 -515.80169 0 132500 -515.80169 -515.80169 -0.16263957 -0.22184209 -0.13452867 -0.13154796 -515.80169 0 132600 -515.80169 -515.80169 6.1012211e-05 -0.0078611516 0.007887178 0.00015701019 -515.80169 0 132700 -515.80169 -515.80169 -9.6968026e-08 7.6725429e-08 -1.8042291e-07 -1.872066e-07 -515.80169 0 132794 -515.80169 -515.80169 -1.6484844e-08 -1.5751632e-08 -1.9869463e-08 -1.3833438e-08 -515.80169 0 Loop time of 0.658265 on 1 procs for 564 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 = -515.801140781 -515.801690127 -515.801690127 Force two-norm initial, final = 0.627427 2.54604e-11 Force max component initial, final = 0.412696 1.56872e-11 Final line search alpha, max atom move = 1 1.56872e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56602 | 0.56602 | 0.56602 | 0.0 | 85.99 Neigh | 0.019417 | 0.019417 | 0.019417 | 0.0 | 2.95 Comm | 0.018151 | 0.018151 | 0.018151 | 0.0 | 2.76 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.09 Other | | 0.05399 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24862 ave 24862 max 24862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24862 Ave neighs/atom = 214.328 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 : 132794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132794 -515.72246 -515.72246 137.6476 -415.29664 401.90956 426.32989 -515.72246 0 132800 -515.72292 -515.72292 82.998528 22.896735 154.18781 71.911041 -515.72292 0 132900 -515.7231 -515.7231 19.089756 24.829794 -6.0503098 38.489783 -515.7231 0 133000 -515.72311 -515.72311 -1.496402 -3.5345044 0.081178233 -1.0358798 -515.72311 0 133100 -515.72311 -515.72311 0.52539837 -0.26368929 1.3475005 0.49238393 -515.72311 0 133200 -515.72311 -515.72311 -0.22168047 -0.17008563 -0.35917739 -0.13577838 -515.72311 0 133300 -515.72311 -515.72311 -0.011662263 -0.024472436 -0.0059996957 -0.0045146563 -515.72311 0 133400 -515.72311 -515.72311 -0.00083162497 -0.00042272339 -0.0010030275 -0.0010691241 -515.72311 0 133500 -515.72311 -515.72311 -5.0032863e-06 -4.0932e-06 -4.0113505e-06 -6.9053084e-06 -515.72311 0 133600 -515.72311 -515.72311 -4.7024609e-08 -7.5320579e-08 -6.9395038e-08 3.6417902e-09 -515.72311 0 133617 -515.72311 -515.72311 6.4352595e-09 1.5618612e-08 -6.5616469e-10 4.3433314e-09 -515.72311 0 Loop time of 0.984713 on 1 procs for 823 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 = -515.722462797 -515.723113135 -515.723113135 Force two-norm initial, final = 0.577772 1.41868e-11 Force max component initial, final = 0.336659 1.23371e-11 Final line search alpha, max atom move = 1 1.23371e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83045 | 0.83045 | 0.83045 | 0.0 | 84.33 Neigh | 0.045674 | 0.045674 | 0.045674 | 0.0 | 4.64 Comm | 0.028224 | 0.028224 | 0.028224 | 0.0 | 2.87 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.08 Other | | 0.07935 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24877 ave 24877 max 24877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24877 Ave neighs/atom = 214.457 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133617 -515.64842 -515.64842 168.64474 -279.1719 330.06567 455.04043 -515.64842 0 133700 -515.64907 -515.64907 -2.5789041 -0.44441864 -3.6287977 -3.663496 -515.64907 0 133800 -515.64908 -515.64908 1.5495626 1.7660221 1.7293501 1.1533158 -515.64908 0 133900 -515.64908 -515.64908 0.25309391 0.89297458 -0.73286764 0.59917479 -515.64908 0 134000 -515.64908 -515.64908 0.07795295 0.07878928 -0.010914718 0.16598429 -515.64908 0 134100 -515.64908 -515.64908 0.0071635258 -0.014802068 0.033759232 0.0025334138 -515.64908 0 134103 -515.64908 -515.64908 -0.011573627 -0.0013323048 -0.0050390624 -0.028349514 -515.64908 0 Loop time of 0.562498 on 1 procs for 486 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 = -515.648421582 -515.649078022 -515.649078022 Force two-norm initial, final = 0.507471 2.70549e-05 Force max component initial, final = 0.359364 2.23879e-05 Final line search alpha, max atom move = 1 2.23879e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48527 | 0.48527 | 0.48527 | 0.0 | 86.27 Neigh | 0.015564 | 0.015564 | 0.015564 | 0.0 | 2.77 Comm | 0.015605 | 0.015605 | 0.015605 | 0.0 | 2.77 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.08 Other | | 0.04549 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 134103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134103 -515.58598 -515.58598 178.71448 -151.73276 245.80968 442.06652 -515.58598 0 134200 -515.58653 -515.58653 -1.6220143 -0.69903489 -2.3693806 -1.7976274 -515.58653 0 134300 -515.58653 -515.58653 0.12634845 0.13011015 0.23377034 0.015164873 -515.58653 0 134346 -515.58653 -515.58653 0.026421991 0.010378122 0.037068634 0.031819218 -515.58653 0 Loop time of 0.294238 on 1 procs for 243 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 = -515.585975782 -515.586527722 -515.586527722 Force two-norm initial, final = 0.427881 3.96363e-05 Force max component initial, final = 0.349159 2.92805e-05 Final line search alpha, max atom move = 1 2.92805e-05 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24723 | 0.24723 | 0.24723 | 0.0 | 84.02 Neigh | 0.015001 | 0.015001 | 0.015001 | 0.0 | 5.10 Comm | 0.0082846 | 0.0082846 | 0.0082846 | 0.0 | 2.82 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.08 Other | | 0.02343 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24877 ave 24877 max 24877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24877 Ave neighs/atom = 214.457 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 : 134346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134346 -515.54007 -515.54007 159.45225 -62.737724 152.77975 388.31473 -515.54007 0 134400 -515.54041 -515.54041 -3.9569939 -14.984659 -3.9116414 7.0253189 -515.54041 0 134500 -515.54043 -515.54043 -2.7309671 -4.3273829 3.4376537 -7.303172 -515.54043 0 134600 -515.54044 -515.54044 4.4606972 8.7109417 1.4380706 3.2330794 -515.54044 0 134700 -515.54044 -515.54044 -3.9955514 -5.1367388 -4.7454708 -2.1044446 -515.54044 0 134800 -515.54044 -515.54044 0.41560019 0.41806374 0.19489488 0.63384194 -515.54044 0 134900 -515.54044 -515.54044 0.10172879 0.19239881 0.016355408 0.096432136 -515.54044 0 135000 -515.54044 -515.54044 0.0013857293 -0.0078355742 -0.0019678917 0.013960654 -515.54044 0 135100 -515.54044 -515.54044 7.7185347e-05 0.00018679233 -0.00014765544 0.00019241915 -515.54044 0 135200 -515.54044 -515.54044 -2.4476129e-08 -1.2797416e-07 -3.7104759e-07 4.2559337e-07 -515.54044 0 135300 -515.54044 -515.54044 2.6505584e-08 1.3046223e-08 4.5503222e-08 2.0967309e-08 -515.54044 0 135308 -515.54044 -515.54044 1.1871458e-08 1.7554558e-08 -2.6130737e-09 2.0672889e-08 -515.54044 0 Loop time of 1.1429 on 1 procs for 962 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 = -515.540073944 -515.540439668 -515.540439668 Force two-norm initial, final = 0.340975 2.70699e-11 Force max component initial, final = 0.306743 1.63299e-11 Final line search alpha, max atom move = 1 1.63299e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97791 | 0.97791 | 0.97791 | 0.0 | 85.56 Neigh | 0.039439 | 0.039439 | 0.039439 | 0.0 | 3.45 Comm | 0.032476 | 0.032476 | 0.032476 | 0.0 | 2.84 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.08 Other | | 0.09196 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24880 ave 24880 max 24880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24880 Ave neighs/atom = 214.483 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135308 -515.5137 -515.5137 111.52773 -18.997307 54.41545 299.16504 -515.5137 0 135400 -515.51387 -515.51387 -3.7396829 -4.1840815 -3.7607598 -3.2742073 -515.51387 0 135500 -515.51387 -515.51387 -0.90982944 -0.4916211 -1.5072343 -0.73063291 -515.51387 0 135600 -515.51387 -515.51387 -0.0013681749 0.12130178 -0.083449425 -0.041956876 -515.51387 0 135700 -515.51387 -515.51387 0.0071487952 -0.011338599 0.019650121 0.013134864 -515.51387 0 135800 -515.51387 -515.51387 7.9394521e-06 4.1662553e-05 -2.6713093e-05 8.8688966e-06 -515.51387 0 135900 -515.51387 -515.51387 1.0951737e-06 1.3474143e-06 1.3172114e-06 6.2089533e-07 -515.51387 0 135944 -515.51387 -515.51387 2.5178625e-08 3.5520498e-08 1.9186716e-08 2.0828661e-08 -515.51387 0 Loop time of 0.739225 on 1 procs for 636 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 = -515.513697494 -515.5138671 -515.5138671 Force two-norm initial, final = 0.244215 4.77456e-11 Force max component initial, final = 0.236348 2.80646e-11 Final line search alpha, max atom move = 1 2.80646e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64251 | 0.64251 | 0.64251 | 0.0 | 86.92 Neigh | 0.015495 | 0.015495 | 0.015495 | 0.0 | 2.10 Comm | 0.019866 | 0.019866 | 0.019866 | 0.0 | 2.69 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.08 Other | | 0.06065 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776 ave 4776 max 4776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24852 ave 24852 max 24852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24852 Ave neighs/atom = 214.241 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 : 135944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135944 -515.50797 -515.50797 47.204198 0.22444923 -44.397589 185.78573 -515.50797 0 136000 -515.50802 -515.50802 0.21957085 2.086592 -2.3405139 0.9126345 -515.50802 0 136100 -515.50802 -515.50802 -1.1502819 -1.366246 -0.4810909 -1.6035089 -515.50802 0 136200 -515.50802 -515.50802 0.0047938144 0.00747194 0.0031269026 0.0037826007 -515.50802 0 136300 -515.50802 -515.50802 -3.1610276e-06 -2.9950252e-06 -3.1026559e-06 -3.3854017e-06 -515.50802 0 136382 -515.50802 -515.50802 -2.1714683e-08 -1.8295757e-08 2.9054106e-09 -4.9753704e-08 -515.50802 0 Loop time of 0.518435 on 1 procs for 438 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 = -515.507970052 -515.508018881 -515.508018881 Force two-norm initial, final = 0.152161 4.86045e-11 Force max component initial, final = 0.146788 3.93086e-11 Final line search alpha, max atom move = 1 3.93086e-11 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44996 | 0.44996 | 0.44996 | 0.0 | 86.79 Neigh | 0.01112 | 0.01112 | 0.01112 | 0.0 | 2.14 Comm | 0.014042 | 0.014042 | 0.014042 | 0.0 | 2.71 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.08 Other | | 0.04279 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24872 ave 24872 max 24872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24872 Ave neighs/atom = 214.414 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 : 136382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136382 -515.52232 -515.52232 -17.465867 24.190557 -139.46723 62.879069 -515.52232 0 136400 -515.52236 -515.52236 1.6956237 3.4882743 0.86504583 0.73355082 -515.52236 0 136500 -515.52237 -515.52237 1.3991874 -0.99267559 3.0546429 2.1355949 -515.52237 0 136600 -515.52237 -515.52237 0.6508122 -0.097480673 -0.13713354 2.1870508 -515.52237 0 136700 -515.52237 -515.52237 0.55792053 0.45636758 -0.20474303 1.4221371 -515.52237 0 136800 -515.52237 -515.52237 0.0011858954 0.001251404 0.0015927127 0.00071356951 -515.52237 0 136852 -515.52237 -515.52237 1.0011149e-05 0.00014363746 -0.00023943115 0.00012582714 -515.52237 0 Loop time of 0.54683 on 1 procs for 470 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 = -515.522315805 -515.522365801 -515.522365801 Force two-norm initial, final = 0.12888 4.08184e-07 Force max component initial, final = 0.110196 1.89187e-07 Final line search alpha, max atom move = 1 1.89187e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48327 | 0.48327 | 0.48327 | 0.0 | 88.38 Neigh | 0.0042357 | 0.0042357 | 0.0042357 | 0.0 | 0.77 Comm | 0.014285 | 0.014285 | 0.014285 | 0.0 | 2.61 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.08 Other | | 0.04447 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24880 ave 24880 max 24880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24880 Ave neighs/atom = 214.483 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 : 136852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136852 -515.55468 -515.55468 -66.31942 82.024781 -227.45307 -53.52997 -515.55468 0 136900 -515.55484 -515.55484 -0.44068126 16.490901 -14.556125 -3.2568206 -515.55484 0 137000 -515.55484 -515.55484 2.5329247 2.9911499 1.0573666 3.5502576 -515.55484 0 137100 -515.55484 -515.55484 -0.26078333 -0.9913812 0.57805375 -0.36902255 -515.55484 0 137200 -515.55484 -515.55484 -0.1715355 0.2205885 -0.084785248 -0.65040977 -515.55484 0 137300 -515.55484 -515.55484 0.00034663489 -0.0015429527 0.00077260831 0.001810249 -515.55484 0 137400 -515.55484 -515.55484 7.3346814e-06 -5.376412e-05 6.0447529e-05 1.5320635e-05 -515.55484 0 137500 -515.55484 -515.55484 1.6844229e-08 2.2361557e-08 -1.0708418e-08 3.8879547e-08 -515.55484 0 137539 -515.55484 -515.55484 -1.1912253e-08 -9.7913623e-09 -1.4754986e-08 -1.119041e-08 -515.55484 0 Loop time of 0.798572 on 1 procs for 687 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 = -515.554681651 -515.554837073 -515.554837073 Force two-norm initial, final = 0.207107 2.91879e-11 Force max component initial, final = 0.179713 1.16583e-11 Final line search alpha, max atom move = 1 1.16583e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70606 | 0.70606 | 0.70606 | 0.0 | 88.42 Neigh | 0.0059071 | 0.0059071 | 0.0059071 | 0.0 | 0.74 Comm | 0.02111 | 0.02111 | 0.02111 | 0.0 | 2.64 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.09 Other | | 0.06465 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24888 ave 24888 max 24888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24888 Ave neighs/atom = 214.552 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 : 137539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137539 -515.6016 -515.6016 -93.102773 178.76323 -306.91667 -151.15489 -515.6016 0 137600 -515.6019 -515.6019 -3.1950054 -8.1795087 -3.1730598 1.7675522 -515.6019 0 137700 -515.6019 -515.6019 -1.6654238 -0.63817788 -3.6016842 -0.75640949 -515.6019 0 137800 -515.6019 -515.6019 -0.74982868 0.40418737 -0.93078104 -1.7228924 -515.6019 0 137900 -515.6019 -515.6019 0.12188896 0.80818462 0.32884702 -0.77136477 -515.6019 0 138000 -515.6019 -515.6019 0.15198799 0.2753977 -0.03986227 0.22042854 -515.6019 0 138100 -515.6019 -515.6019 0.001294569 0.0074723357 0.0022701198 -0.0058587484 -515.6019 0 138200 -515.6019 -515.6019 0.00040908757 -0.0018204974 0.0019004587 0.0011473014 -515.6019 0 138300 -515.6019 -515.6019 -8.9969114e-07 1.746043e-05 -2.2809135e-05 2.6496319e-06 -515.6019 0 138397 -515.6019 -515.6019 8.161006e-09 3.6706952e-09 1.0013709e-08 1.0798614e-08 -515.6019 0 Loop time of 0.992693 on 1 procs for 858 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 = -515.601602201 -515.601903673 -515.601903673 Force two-norm initial, final = 0.317339 1.61767e-11 Force max component initial, final = 0.242485 8.53147e-12 Final line search alpha, max atom move = 1 8.53147e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87782 | 0.87782 | 0.87782 | 0.0 | 88.43 Neigh | 0.008292 | 0.008292 | 0.008292 | 0.0 | 0.84 Comm | 0.025952 | 0.025952 | 0.025952 | 0.0 | 2.61 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.08 Other | | 0.07964 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24898 ave 24898 max 24898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24898 Ave neighs/atom = 214.638 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138397 -515.65798 -515.65798 -99.669183 295.79828 -376.1337 -218.67213 -515.65798 0 138400 -515.65808 -515.65808 41.243222 -120.01676 377.40547 -133.65904 -515.65808 0 138500 -515.6584 -515.6584 0.65866129 0.69476492 0.61179876 0.66942019 -515.6584 0 138600 -515.6584 -515.6584 0.1430781 0.25843002 0.17996329 -0.0091589913 -515.6584 0 138700 -515.6584 -515.6584 0.0031024163 0.0093376426 -0.0082522386 0.0082218449 -515.6584 0 138800 -515.6584 -515.6584 0.0001601143 0.00023599362 8.6743504e-05 0.00015760577 -515.6584 0 138838 -515.6584 -515.6584 9.6775526e-08 1.1582898e-07 1.0517903e-07 6.931857e-08 -515.6584 0 Loop time of 0.530043 on 1 procs for 441 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.657984345 -515.65840106 -515.65840106 Force two-norm initial, final = 0.426832 2.89812e-10 Force max component initial, final = 0.297148 9.14845e-11 Final line search alpha, max atom move = 1 9.14845e-11 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45702 | 0.45702 | 0.45702 | 0.0 | 86.22 Neigh | 0.016011 | 0.016011 | 0.016011 | 0.0 | 3.02 Comm | 0.014297 | 0.014297 | 0.014297 | 0.0 | 2.70 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.08 Other | | 0.0422 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24914 ave 24914 max 24914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24914 Ave neighs/atom = 214.776 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 : 138838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138838 -515.71692 -515.71692 -91.439581 405.49315 -432.1534 -247.6585 -515.71692 0 138900 -515.71736 -515.71736 -8.1927703 -11.784882 -2.4835383 -10.309891 -515.71736 0 139000 -515.71737 -515.71737 0.35093068 0.11368756 0.38558171 0.55352275 -515.71737 0 139100 -515.71737 -515.71737 0.56734505 0.69164569 0.23717235 0.77321709 -515.71737 0 139200 -515.71737 -515.71737 -0.012142277 0.03016507 -0.07951484 0.01292294 -515.71737 0 139300 -515.71737 -515.71737 -7.3147022e-05 -0.00018582867 -0.00019721448 0.00016360208 -515.71737 0 139356 -515.71737 -515.71737 6.0591809e-06 -7.5338032e-06 1.3491048e-05 1.2220298e-05 -515.71737 0 Loop time of 0.637275 on 1 procs for 518 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 = -515.716917586 -515.717365617 -515.717365617 Force two-norm initial, final = 0.51617 1.59888e-08 Force max component initial, final = 0.341375 1.06582e-08 Final line search alpha, max atom move = 1 1.06582e-08 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54804 | 0.54804 | 0.54804 | 0.0 | 86.00 Neigh | 0.019078 | 0.019078 | 0.019078 | 0.0 | 2.99 Comm | 0.017265 | 0.017265 | 0.017265 | 0.0 | 2.71 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.08 Other | | 0.0523 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24902 ave 24902 max 24902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24902 Ave neighs/atom = 214.672 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 : 139356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139356 -515.76992 -515.76992 -70.186194 491.78876 -471.01696 -231.33039 -515.76992 0 139400 -515.77029 -515.77029 1.1833289 -2.8960876 0.9543932 5.4916811 -515.77029 0 139500 -515.7703 -515.7703 -1.2473335 -1.1750711 -1.3906371 -1.1762924 -515.7703 0 139600 -515.7703 -515.7703 -0.085014655 0.092317093 -0.033494896 -0.31386616 -515.7703 0 139700 -515.7703 -515.7703 0.46732005 0.27238701 0.45594544 0.67362771 -515.7703 0 139800 -515.7703 -515.7703 0.026245877 0.019581409 0.020844516 0.038311705 -515.7703 0 139900 -515.7703 -515.7703 4.0316727e-06 -1.2770338e-06 3.2712473e-06 1.0100805e-05 -515.7703 0 140000 -515.7703 -515.7703 9.0535584e-09 -4.0067137e-08 7.8821305e-08 -1.1593493e-08 -515.7703 0 140059 -515.7703 -515.7703 2.2448388e-08 3.0342818e-08 1.3724856e-08 2.3277489e-08 -515.7703 0 Loop time of 0.816647 on 1 procs for 703 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 = -515.769921788 -515.770299195 -515.770299195 Force two-norm initial, final = 0.573723 3.55073e-11 Force max component initial, final = 0.388452 2.39595e-11 Final line search alpha, max atom move = 1 2.39595e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71529 | 0.71529 | 0.71529 | 0.0 | 87.59 Neigh | 0.013622 | 0.013622 | 0.013622 | 0.0 | 1.67 Comm | 0.021374 | 0.021374 | 0.021374 | 0.0 | 2.62 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.08 Other | | 0.06558 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24886 ave 24886 max 24886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24886 Ave neighs/atom = 214.534 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 : 140059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140059 -515.80763 -515.80763 -38.720669 540.75499 -489.02193 -167.89507 -515.80763 0 140100 -515.80787 -515.80787 -0.62457423 -1.4171333 -0.90045337 0.44386396 -515.80787 0 140200 -515.80787 -515.80787 4.4317395 9.2844742 1.5157944 2.4949499 -515.80787 0 140300 -515.80787 -515.80787 -0.074294096 -0.18410094 0.17015274 -0.20893409 -515.80787 0 140400 -515.80787 -515.80787 0.039857849 0.060626871 0.029324618 0.029622058 -515.80787 0 140500 -515.80787 -515.80787 1.7400221e-05 -2.5392954e-05 -2.1559903e-05 9.9153519e-05 -515.80787 0 140600 -515.80787 -515.80787 -3.0803632e-06 9.7981367e-06 1.504122e-05 -3.4080447e-05 -515.80787 0 140700 -515.80787 -515.80787 -3.2681893e-08 -5.3405363e-08 -3.1914145e-08 -1.272617e-08 -515.80787 0 140764 -515.80787 -515.80787 2.8343726e-08 1.4875896e-08 2.7789505e-08 4.2365776e-08 -515.80787 0 Loop time of 0.810408 on 1 procs for 705 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 = -515.807632973 -515.807873109 -515.807873109 Force two-norm initial, final = 0.593344 4.24908e-11 Force max component initial, final = 0.427101 3.34627e-11 Final line search alpha, max atom move = 1 3.34627e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70718 | 0.70718 | 0.70718 | 0.0 | 87.26 Neigh | 0.016409 | 0.016409 | 0.016409 | 0.0 | 2.02 Comm | 0.021417 | 0.021417 | 0.021417 | 0.0 | 2.64 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.08 Other | | 0.06464 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24912 ave 24912 max 24912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24912 Ave neighs/atom = 214.759 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 : 140764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140764 -515.82077 -515.82077 -0.79441182 541.96845 -483.54966 -60.802033 -515.82077 0 140800 -515.82089 -515.82089 4.0507047 0.71993131 3.8867613 7.5454214 -515.82089 0 140900 -515.82089 -515.82089 0.025116094 0.1949203 0.31540842 -0.43498044 -515.82089 0 141000 -515.82089 -515.82089 0.22784254 -0.22266453 0.26483317 0.64135899 -515.82089 0 141100 -515.82089 -515.82089 0.087371492 0.11464067 0.08603747 0.061436339 -515.82089 0 141200 -515.82089 -515.82089 -0.0067587697 0.017289956 -0.060994056 0.023427791 -515.82089 0 141300 -515.82089 -515.82089 -1.5375609e-05 -0.00078796752 -0.00015618818 0.00089802888 -515.82089 0 141344 -515.82089 -515.82089 -2.8454048e-05 -0.00012784933 -5.0796923e-05 9.3284115e-05 -515.82089 0 Loop time of 0.66204 on 1 procs for 580 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 = -515.820771475 -515.820893357 -515.820893357 Force two-norm initial, final = 0.575947 1.89443e-07 Force max component initial, final = 0.428043 1.00947e-07 Final line search alpha, max atom move = 1 1.00947e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58687 | 0.58687 | 0.58687 | 0.0 | 88.65 Neigh | 0.004462 | 0.004462 | 0.004462 | 0.0 | 0.67 Comm | 0.017104 | 0.017104 | 0.017104 | 0.0 | 2.58 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.08 Other | | 0.05294 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24927 ave 24927 max 24927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24927 Ave neighs/atom = 214.888 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 : 141344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141344 -515.80126 -515.80126 40.03607 491.67767 -453.7485 82.179033 -515.80126 0 141400 -515.8014 -515.8014 1.8429654 3.0476975 1.9774373 0.50376149 -515.8014 0 141500 -515.8014 -515.8014 -0.1146944 0.0099419538 0.39134669 -0.74537183 -515.8014 0 141600 -515.8014 -515.8014 0.050818553 0.11359055 0.22653241 -0.1876673 -515.8014 0 141700 -515.8014 -515.8014 0.67466892 0.4679189 2.1551142 -0.59902636 -515.8014 0 141800 -515.8014 -515.8014 -0.0017109134 -0.035969517 0.0055680314 0.025268745 -515.8014 0 141900 -515.8014 -515.8014 -0.00013357106 0.0029094104 -0.0012576991 -0.0020524245 -515.8014 0 142000 -515.8014 -515.8014 -1.7511756e-05 -0.00039035429 2.1882603e-05 0.00031593642 -515.8014 0 142100 -515.8014 -515.8014 5.3529458e-05 5.8196707e-05 5.3711157e-05 4.8680511e-05 -515.8014 0 142186 -515.8014 -515.8014 -2.1834096e-09 3.8252085e-09 -9.4888766e-09 -8.8656082e-10 -515.8014 0 Loop time of 0.967761 on 1 procs for 842 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.801262053 -515.801401229 -515.801401229 Force two-norm initial, final = 0.533666 1.22379e-11 Force max component initial, final = 0.388321 7.49615e-12 Final line search alpha, max atom move = 1 7.49615e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85611 | 0.85611 | 0.85611 | 0.0 | 88.46 Neigh | 0.0077093 | 0.0077093 | 0.0077093 | 0.0 | 0.80 Comm | 0.02521 | 0.02521 | 0.02521 | 0.0 | 2.61 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.08 Other | | 0.07778 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24925 ave 24925 max 24925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24925 Ave neighs/atom = 214.871 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 : 142186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142186 -515.74334 -515.74334 81.353902 394.54292 -400.94541 250.4642 -515.74334 0 142200 -515.74369 -515.74369 -111.02446 -150.91863 -108.81115 -73.343609 -515.74369 0 142300 -515.74375 -515.74375 -1.2752508 8.2932455 -5.1627369 -6.9562611 -515.74375 0 142400 -515.74375 -515.74375 0.12709689 0.14062323 0.40897357 -0.16830614 -515.74375 0 142500 -515.74375 -515.74375 -0.066121022 -0.18862615 -0.23979325 0.23005633 -515.74375 0 142600 -515.74375 -515.74375 0.0053892744 0.0065506589 0.0048287942 0.00478837 -515.74375 0 142700 -515.74375 -515.74375 8.7295489e-06 1.4643214e-05 -6.7886999e-05 7.9432432e-05 -515.74375 0 142800 -515.74375 -515.74375 5.4024884e-07 5.6041583e-08 -1.7219789e-07 1.7369028e-06 -515.74375 0 142900 -515.74375 -515.74375 8.5433365e-10 5.5127188e-09 1.7757436e-09 -4.7254614e-09 -515.74375 0 142910 -515.74375 -515.74375 3.9014394e-08 1.6365452e-08 3.0109559e-08 7.0568169e-08 -515.74375 0 Loop time of 0.818676 on 1 procs for 724 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 = -515.743336995 -515.743747785 -515.743747785 Force two-norm initial, final = 0.494737 6.23476e-11 Force max component initial, final = 0.316671 5.57337e-11 Final line search alpha, max atom move = 1 5.57337e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71581 | 0.71581 | 0.71581 | 0.0 | 87.43 Neigh | 0.016303 | 0.016303 | 0.016303 | 0.0 | 1.99 Comm | 0.021489 | 0.021489 | 0.021489 | 0.0 | 2.62 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.08 Other | | 0.06424 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142910 -515.64445 -515.64445 122.42768 263.53615 -328.71402 432.46091 -515.64445 0 143000 -515.64546 -515.64546 -21.688094 -15.075873 -19.628202 -30.360208 -515.64546 0 143100 -515.64547 -515.64547 0.53527436 0.96167161 -0.072125984 0.71627745 -515.64547 0 143200 -515.64547 -515.64547 -0.3504699 -0.3570648 -0.1211463 -0.5731986 -515.64547 0 143300 -515.64547 -515.64547 -0.2396235 -0.31308407 -0.38746535 -0.018321099 -515.64547 0 143400 -515.64547 -515.64547 -3.1881459e-05 0.0090348079 -0.0035840358 -0.0055464164 -515.64547 0 143404 -515.64547 -515.64547 0.0009863689 -4.9515914e-05 0.0016719189 0.0013367037 -515.64547 0 Loop time of 0.610697 on 1 procs for 494 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 = -515.644445794 -515.645474056 -515.645474056 Force two-norm initial, final = 0.499759 1.82714e-06 Force max component initial, final = 0.341587 1.32093e-06 Final line search alpha, max atom move = 1 1.32093e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51606 | 0.51606 | 0.51606 | 0.0 | 84.50 Neigh | 0.030534 | 0.030534 | 0.030534 | 0.0 | 5.00 Comm | 0.016689 | 0.016689 | 0.016689 | 0.0 | 2.73 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.08 Other | | 0.04682 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24897 ave 24897 max 24897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24897 Ave neighs/atom = 214.629 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143404 -515.50582 -515.50582 164.43905 118.27729 -242.55639 617.59624 -515.50582 0 143500 -515.50785 -515.50785 -6.9674482 -8.6565263 -13.873968 1.6281499 -515.50785 0 143600 -515.50786 -515.50786 -2.277771 -0.35588993 -2.2321047 -4.2453184 -515.50786 0 143700 -515.50786 -515.50786 -1.4132593 -2.795027 -2.8746899 1.4299391 -515.50786 0 143800 -515.50786 -515.50786 -0.47233608 -0.43453543 -1.198244 0.21577114 -515.50786 0 143900 -515.50786 -515.50786 -0.19484632 -0.30227274 -0.058193062 -0.22407316 -515.50786 0 144000 -515.50786 -515.50786 -0.13988843 0.084492751 -0.1106201 -0.39353795 -515.50786 0 144100 -515.50786 -515.50786 -0.017771507 -0.065080979 0.0023057973 0.0094606596 -515.50786 0 144194 -515.50786 -515.50786 -7.1965992e-05 -9.7911019e-05 -0.00013290878 1.4921827e-05 -515.50786 0 Loop time of 0.975315 on 1 procs for 790 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 = -515.505824941 -515.50785897 -515.50785897 Force two-norm initial, final = 0.571837 2.33518e-07 Force max component initial, final = 0.487876 1.05018e-07 Final line search alpha, max atom move = 1 1.05018e-07 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84192 | 0.84192 | 0.84192 | 0.0 | 86.32 Neigh | 0.028127 | 0.028127 | 0.028127 | 0.0 | 2.88 Comm | 0.026363 | 0.026363 | 0.026363 | 0.0 | 2.70 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.08 Other | | 0.07797 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24884 ave 24884 max 24884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24884 Ave neighs/atom = 214.517 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 : 144194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144194 -515.33265 -515.33265 210.19421 -17.964673 -149.805 798.35231 -515.33265 0 144200 -515.33495 -515.33495 51.286994 57.622224 69.090125 27.148635 -515.33495 0 144300 -515.33606 -515.33606 3.3926901 1.6793241 5.3386498 3.1600964 -515.33606 0 144400 -515.33607 -515.33607 0.020643454 -0.16419448 -0.1008669 0.32699174 -515.33607 0 144500 -515.33607 -515.33607 -0.18179461 -0.28931935 -0.23595278 -0.020111697 -515.33607 0 144600 -515.33607 -515.33607 0.048822528 0.2788727 0.37627623 -0.50868135 -515.33607 0 144700 -515.33607 -515.33607 0.00036218674 2.0887614e-05 -0.00056356543 0.001629238 -515.33607 0 144800 -515.33607 -515.33607 -6.442468e-06 -5.2247733e-06 -7.5745774e-06 -6.5280533e-06 -515.33607 0 144900 -515.33607 -515.33607 5.0672526e-07 7.6080323e-07 4.7372186e-07 2.8565069e-07 -515.33607 0 144979 -515.33607 -515.33607 6.7819225e-09 1.3790493e-08 1.9909298e-08 -1.3354024e-08 -515.33607 0 Loop time of 0.919801 on 1 procs for 785 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 = -515.332649811 -515.336065626 -515.336065626 Force two-norm initial, final = 0.694352 2.89322e-11 Force max component initial, final = 0.630775 1.57341e-11 Final line search alpha, max atom move = 1 1.57341e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78681 | 0.78681 | 0.78681 | 0.0 | 85.54 Neigh | 0.035355 | 0.035355 | 0.035355 | 0.0 | 3.84 Comm | 0.024884 | 0.024884 | 0.024884 | 0.0 | 2.71 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.09 Other | | 0.07181 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24864 ave 24864 max 24864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24864 Ave neighs/atom = 214.345 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144979 -515.1338 -515.1338 263.03008 -122.04827 -60.14746 971.28599 -515.1338 0 145000 -515.13832 -515.13832 -16.14381 -24.184842 20.292956 -44.539544 -515.13832 0 145100 -515.13891 -515.13891 -3.0423892 -1.7915534 -0.94457594 -6.3910382 -515.13891 0 145200 -515.13892 -515.13892 7.2202112 4.8351844 9.9275599 6.8978894 -515.13892 0 145300 -515.13892 -515.13892 -0.062227233 0.035693083 -0.17315536 -0.049219424 -515.13892 0 145400 -515.13892 -515.13892 0.0061794347 -0.043164313 -0.039055548 0.10075817 -515.13892 0 145462 -515.13892 -515.13892 -0.000130622 -0.00049534626 -0.00050485893 0.0006083392 -515.13892 0 Loop time of 0.613694 on 1 procs for 483 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 = -515.133804152 -515.138920219 -515.138920219 Force two-norm initial, final = 0.836173 1.60032e-06 Force max component initial, final = 0.767595 4.80713e-07 Final line search alpha, max atom move = 1 4.80713e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50629 | 0.50629 | 0.50629 | 0.0 | 82.50 Neigh | 0.04213 | 0.04213 | 0.04213 | 0.0 | 6.86 Comm | 0.017623 | 0.017623 | 0.017623 | 0.0 | 2.87 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.08 Other | | 0.04708 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24806 ave 24806 max 24806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24806 Ave neighs/atom = 213.845 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145462 -514.92125 -514.92125 324.4652 -174.61116 18.849893 1129.1569 -514.92125 0 145500 -514.92784 -514.92784 107.43402 122.06632 63.972445 136.26331 -514.92784 0 145600 -514.92825 -514.92825 -0.12472772 -0.82758758 -0.16161102 0.61501543 -514.92825 0 145700 -514.92825 -514.92825 -0.87798286 -1.1076345 -4.6281267 3.1018126 -514.92825 0 145800 -514.92825 -514.92825 -0.0049631253 -0.042379579 0.025436087 0.0020541164 -514.92825 0 145832 -514.92825 -514.92825 -0.0013206999 -0.015448023 0.013107937 -0.0016220137 -514.92825 0 Loop time of 0.469581 on 1 procs for 370 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 = -514.921247233 -514.928253177 -514.928253177 Force two-norm initial, final = 0.96958 1.64338e-05 Force max component initial, final = 0.892655 1.22203e-05 Final line search alpha, max atom move = 1 1.22203e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36978 | 0.36978 | 0.36978 | 0.0 | 78.75 Neigh | 0.051174 | 0.051174 | 0.051174 | 0.0 | 10.90 Comm | 0.014555 | 0.014555 | 0.014555 | 0.0 | 3.10 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.08 Other | | 0.03361 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24775 ave 24775 max 24775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24775 Ave neighs/atom = 213.578 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145832 -514.70878 -514.70878 389.65785 -167.50271 81.843659 1254.6326 -514.70878 0 145900 -514.71732 -514.71732 -29.011247 41.780553 -72.585394 -56.2289 -514.71732 0 146000 -514.71759 -514.71759 18.997716 25.692698 1.7374328 29.563017 -514.71759 0 146100 -514.7176 -514.7176 6.7568028 9.8212027 6.4373657 4.0118399 -514.7176 0 146198 -514.7176 -514.7176 -0.069757178 -0.068649759 -0.070459762 -0.070162015 -514.7176 0 Loop time of 0.504316 on 1 procs for 366 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 = -514.708777046 -514.717599839 -514.717599839 Force two-norm initial, final = 1.07131 0.000109497 Force max component initial, final = 0.992296 5.5751e-05 Final line search alpha, max atom move = 1 5.5751e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39044 | 0.39044 | 0.39044 | 0.0 | 77.42 Neigh | 0.061977 | 0.061977 | 0.061977 | 0.0 | 12.29 Comm | 0.015592 | 0.015592 | 0.015592 | 0.0 | 3.09 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.07 Other | | 0.03586 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24784 ave 24784 max 24784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24784 Ave neighs/atom = 213.655 Neighbor list builds = 116 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146198 -514.51011 -514.51011 446.45882 -108.11946 125.35582 1322.1401 -514.51011 0 146200 -514.51049 -514.51049 95.562958 298.33171 242.70002 -254.34285 -514.51049 0 146300 -514.52024 -514.52024 -2.0587239 -25.50062 -3.6239432 22.948391 -514.52024 0 146400 -514.52026 -514.52026 -4.3650691 -3.7539698 -1.1182554 -8.2229821 -514.52026 0 146500 -514.52026 -514.52026 1.8335922 2.8659342 -1.5550214 4.1898638 -514.52026 0 146600 -514.52026 -514.52026 0.044488446 0.24896601 -0.14497949 0.02947882 -514.52026 0 146700 -514.52026 -514.52026 0.017036642 0.015544115 0.021452055 0.014113757 -514.52026 0 146800 -514.52026 -514.52026 1.990522e-06 5.0179364e-06 2.7382156e-06 -1.7845861e-06 -514.52026 0 146900 -514.52026 -514.52026 1.7062935e-07 3.2055194e-07 -5.170921e-08 2.4304533e-07 -514.52026 0 146962 -514.52026 -514.52026 -2.8883654e-09 4.1260447e-09 -3.7424445e-09 -9.0486964e-09 -514.52026 0 Loop time of 0.937168 on 1 procs for 764 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 = -514.510113407 -514.520259375 -514.520259375 Force two-norm initial, final = 1.12139 1.20005e-11 Force max component initial, final = 1.0463 7.16104e-12 Final line search alpha, max atom move = 1 7.16104e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79032 | 0.79032 | 0.79032 | 0.0 | 84.33 Neigh | 0.046409 | 0.046409 | 0.046409 | 0.0 | 4.95 Comm | 0.026152 | 0.026152 | 0.026152 | 0.0 | 2.79 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.07 Other | | 0.07344 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24768 ave 24768 max 24768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24768 Ave neighs/atom = 213.517 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146962 -514.33668 -514.33668 485.61193 -10.515436 150.63932 1316.7119 -514.33668 0 147000 -514.34636 -514.34636 5.9111471 3.4890888 -136.79288 151.03723 -514.34636 0 147100 -514.34727 -514.34727 -0.42831882 -3.5146061 4.0322681 -1.8026184 -514.34727 0 147200 -514.34727 -514.34727 0.73464554 0.024674063 1.007968 1.1712945 -514.34727 0 147300 -514.34727 -514.34727 1.0649287 -1.1462457 1.6273226 2.7137091 -514.34727 0 147400 -514.34727 -514.34727 -0.061031725 0.16967752 0.45926975 -0.81204244 -514.34727 0 147500 -514.34727 -514.34727 0.00050743207 0.0016843594 0.0051429762 -0.0053050394 -514.34727 0 147555 -514.34727 -514.34727 -9.68034e-05 -0.0012195403 4.0136089e-05 0.00088899403 -514.34727 0 Loop time of 0.701319 on 1 procs for 593 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 = -514.336675355 -514.347273187 -514.347273187 Force two-norm initial, final = 1.11211 2.11989e-06 Force max component initial, final = 1.04276 9.66675e-07 Final line search alpha, max atom move = 1 9.66675e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58724 | 0.58724 | 0.58724 | 0.0 | 83.73 Neigh | 0.040227 | 0.040227 | 0.040227 | 0.0 | 5.74 Comm | 0.020337 | 0.020337 | 0.020337 | 0.0 | 2.90 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.08 Other | | 0.05287 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24740 ave 24740 max 24740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24740 Ave neighs/atom = 213.276 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147555 -514.19603 -514.19603 499.64046 102.74556 159.03067 1237.1451 -514.19603 0 147600 -514.20521 -514.20521 0.35899451 -5.1903936 10.129251 -3.8618734 -514.20521 0 147700 -514.20597 -514.20597 0.72515093 -12.500541 4.0647445 10.61125 -514.20597 0 147800 -514.20598 -514.20598 -0.47676797 -5.0584215 -2.157144 5.7852617 -514.20598 0 147900 -514.20598 -514.20598 1.5566387 2.3760461 1.7648773 0.52899282 -514.20598 0 148000 -514.20598 -514.20598 0.053608925 -0.077850017 0.13824212 0.10043467 -514.20598 0 148100 -514.20598 -514.20598 0.18544488 0.10541736 0.22841445 0.22250284 -514.20598 0 148200 -514.20598 -514.20598 0.00025208218 0.0024443291 -0.0024464101 0.00075832751 -514.20598 0 148300 -514.20598 -514.20598 -2.0731586e-08 -2.2577949e-07 -1.8430053e-07 3.4788526e-07 -514.20598 0 148396 -514.20598 -514.20598 2.2420222e-08 4.4501909e-08 7.5038758e-09 1.5254883e-08 -514.20598 0 Loop time of 1.05751 on 1 procs for 841 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 = -514.196029437 -514.205983138 -514.205983138 Force two-norm initial, final = 1.04694 5.42606e-11 Force max component initial, final = 0.980565 3.5304e-11 Final line search alpha, max atom move = 1 3.5304e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89091 | 0.89091 | 0.89091 | 0.0 | 84.25 Neigh | 0.052128 | 0.052128 | 0.052128 | 0.0 | 4.93 Comm | 0.030147 | 0.030147 | 0.030147 | 0.0 | 2.85 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.08 Other | | 0.08328 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24728 ave 24728 max 24728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24728 Ave neighs/atom = 213.172 Neighbor list builds = 97 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148396 -514.09092 -514.09092 476.83616 198.12948 148.16239 1084.2166 -514.09092 0 148400 -514.09323 -514.09323 -792.35573 -1694.5261 -1565.9478 883.40669 -514.09323 0 148500 -514.09901 -514.09901 15.047381 21.652545 14.987192 8.5024068 -514.09901 0 148600 -514.09906 -514.09906 9.9651875 5.3498062 16.77805 7.7677064 -514.09906 0 148700 -514.09907 -514.09907 3.0599364 2.2541762 7.2221407 -0.29650762 -514.09907 0 148800 -514.09907 -514.09907 -1.0411824 -1.5439732 -1.1950692 -0.38450475 -514.09907 0 148900 -514.09907 -514.09907 -0.090290837 0.049410125 0.42818938 -0.74847201 -514.09907 0 149000 -514.09907 -514.09907 -0.50832438 -0.44723867 -0.20085881 -0.87687567 -514.09907 0 149100 -514.09907 -514.09907 -0.048834505 0.17839094 -0.25922572 -0.065668733 -514.09907 0 149200 -514.09907 -514.09907 -0.0017179585 0.01144808 0.0056216842 -0.022223639 -514.09907 0 149300 -514.09907 -514.09907 0.0043639649 0.0038463149 0.0044456974 0.0047998823 -514.09907 0 149400 -514.09907 -514.09907 -3.8988197e-05 7.5196246e-05 -7.1273025e-05 -0.00012088781 -514.09907 0 149500 -514.09907 -514.09907 9.0472756e-07 9.639827e-07 9.1348197e-07 8.36718e-07 -514.09907 0 149556 -514.09907 -514.09907 7.2035518e-08 9.9271393e-08 5.4884214e-08 6.1950948e-08 -514.09907 0 Loop time of 1.34492 on 1 procs for 1160 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 = -514.09091737 -514.099070715 -514.099070715 Force two-norm initial, final = 0.927152 1.54725e-10 Force max component initial, final = 0.860133 7.8819e-11 Final line search alpha, max atom move = 1 7.8819e-11 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1545 | 1.1545 | 1.1545 | 0.0 | 85.84 Neigh | 0.046689 | 0.046689 | 0.046689 | 0.0 | 3.47 Comm | 0.036813 | 0.036813 | 0.036813 | 0.0 | 2.74 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.08 Other | | 0.1056 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24728 ave 24728 max 24728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24728 Ave neighs/atom = 213.172 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149556 -514.01935 -514.01935 416.84385 255.17638 123.23255 872.12262 -514.01935 0 149600 -514.02436 -514.02436 16.455035 24.500026 -163.91782 188.7829 -514.02436 0 149700 -514.02493 -514.02493 -8.2030206 -7.6347768 -5.8061407 -11.168144 -514.02493 0 149800 -514.02495 -514.02495 1.5669591 1.8709547 0.59439927 2.2355232 -514.02495 0 149900 -514.02495 -514.02495 -1.2915166 -0.79036194 -0.1408193 -2.9433685 -514.02495 0 150000 -514.02495 -514.02495 0.1512429 -0.33948683 0.50219725 0.29101829 -514.02495 0 150100 -514.02495 -514.02495 -0.0058412008 -0.35469155 0.48858473 -0.15141678 -514.02495 0 150200 -514.02495 -514.02495 0.36323853 0.35242739 0.30763992 0.42964827 -514.02495 0 150300 -514.02495 -514.02495 0.0016866572 0.0070687967 0.011320697 -0.013329522 -514.02495 0 150400 -514.02495 -514.02495 8.0040043e-07 0.00012582377 -2.4093673e-05 -9.9328893e-05 -514.02495 0 150406 -514.02495 -514.02495 0.00028130118 0.0003070509 0.00026068754 0.0002761651 -514.02495 0 Loop time of 1.05074 on 1 procs for 850 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 = -514.019347466 -514.024954235 -514.024954235 Force two-norm initial, final = 0.761704 4.27955e-07 Force max component initial, final = 0.692494 2.43976e-07 Final line search alpha, max atom move = 1 2.43976e-07 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86087 | 0.86087 | 0.86087 | 0.0 | 81.93 Neigh | 0.076749 | 0.076749 | 0.076749 | 0.0 | 7.30 Comm | 0.031015 | 0.031015 | 0.031015 | 0.0 | 2.95 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.07 Other | | 0.08112 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24730 ave 24730 max 24730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24730 Ave neighs/atom = 213.19 Neighbor list builds = 142 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150406 -513.97639 -513.97639 314.22444 241.28263 86.163949 615.22674 -513.97639 0 150500 -513.97929 -513.97929 -1.8850303 4.0613815 -21.763658 12.047186 -513.97929 0 150600 -513.97933 -513.97933 0.27090608 -1.136789 -0.33927248 2.2887797 -513.97933 0 150700 -513.97933 -513.97933 0.22111798 0.71337232 -0.78104032 0.73102193 -513.97933 0 150800 -513.97933 -513.97933 0.005013959 0.031876732 0.0054138976 -0.022248753 -513.97933 0 150809 -513.97933 -513.97933 -0.001017287 -0.0036952941 0.0010974104 -0.00045397729 -513.97933 0 Loop time of 0.491199 on 1 procs for 403 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 = -513.976389204 -513.97933371 -513.97933371 Force two-norm initial, final = 0.551704 1.59059e-05 Force max component initial, final = 0.488898 5.10218e-06 Final line search alpha, max atom move = 1 5.10218e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39988 | 0.39988 | 0.39988 | 0.0 | 81.41 Neigh | 0.039445 | 0.039445 | 0.039445 | 0.0 | 8.03 Comm | 0.014378 | 0.014378 | 0.014378 | 0.0 | 2.93 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.08 Other | | 0.03704 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24722 ave 24722 max 24722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24722 Ave neighs/atom = 213.121 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150809 -513.95645 -513.95645 175.1 155.3079 40.826083 329.16601 -513.95645 0 150900 -513.95728 -513.95728 -20.704719 -46.333893 -8.8932851 -6.8869804 -513.95728 0 151000 -513.95735 -513.95735 14.737219 9.4376409 27.627277 7.1467398 -513.95735 0 151100 -513.95735 -513.95735 -0.02124285 0.59786755 -0.93616237 0.27456626 -513.95735 0 151200 -513.95735 -513.95735 0.3549775 0.5677331 0.086829835 0.41036957 -513.95735 0 151300 -513.95735 -513.95735 0.36338238 0.8187546 -0.15594835 0.42734089 -513.95735 0 151400 -513.95735 -513.95735 0.042326611 0.032583204 -0.0045699691 0.098966599 -513.95735 0 151500 -513.95735 -513.95735 0.0014893468 -0.00065680717 0.00055020422 0.0045746433 -513.95735 0 151600 -513.95735 -513.95735 2.6163303e-05 0.00027466902 -0.00012110064 -7.5078464e-05 -513.95735 0 151685 -513.95735 -513.95735 -9.9249115e-09 1.1607016e-07 5.3879858e-08 -1.9972476e-07 -513.95735 0 Loop time of 1.10199 on 1 procs for 876 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 = -513.956448159 -513.957349815 -513.957349815 Force two-norm initial, final = 0.302708 3.22235e-10 Force max component initial, final = 0.261733 1.5882e-10 Final line search alpha, max atom move = 1 1.5882e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93198 | 0.93198 | 0.93198 | 0.0 | 84.57 Neigh | 0.048509 | 0.048509 | 0.048509 | 0.0 | 4.40 Comm | 0.030878 | 0.030878 | 0.030878 | 0.0 | 2.80 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.08 Other | | 0.08958 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24689 ave 24689 max 24689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24689 Ave neighs/atom = 212.836 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151685 -513.95569 -513.95569 15.320359 25.662574 -8.7326397 29.031143 -513.95569 0 151700 -513.95573 -513.95573 -5.532773 -8.9278918 7.8854969 -15.555924 -513.95573 0 151800 -513.95575 -513.95575 -0.9027581 1.2044659 -1.5994734 -2.3132668 -513.95575 0 151900 -513.95575 -513.95575 0.23326615 -3.4040024 -6.9933573 11.097158 -513.95575 0 152000 -513.95575 -513.95575 -0.17269635 0.44071938 0.82554231 -1.7843507 -513.95575 0 152100 -513.95575 -513.95575 -0.027098478 -0.046199974 -0.006936543 -0.028158916 -513.95575 0 152143 -513.95575 -513.95575 0.030827727 0.058105714 0.030655337 0.00372213 -513.95575 0 Loop time of 0.536565 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 = -513.955694826 -513.955753309 -513.955753309 Force two-norm initial, final = 0.0379371 5.247e-05 Force max component initial, final = 0.0230915 4.62184e-05 Final line search alpha, max atom move = 1 4.62184e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46273 | 0.46273 | 0.46273 | 0.0 | 86.24 Neigh | 0.016298 | 0.016298 | 0.016298 | 0.0 | 3.04 Comm | 0.014522 | 0.014522 | 0.014522 | 0.0 | 2.71 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.08 Other | | 0.04247 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24681 ave 24681 max 24681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24681 Ave neighs/atom = 212.767 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 : 152143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152143 -513.97357 -513.97357 -146.92533 -111.63282 -58.501081 -270.6421 -513.97357 0 152200 -513.97415 -513.97415 1.7071094 12.873934 -78.679257 70.926651 -513.97415 0 152300 -513.97422 -513.97422 2.472424 -5.8729507 4.1227038 9.1675187 -513.97422 0 152400 -513.97422 -513.97422 2.4700856 7.1351512 1.8758672 -1.6007618 -513.97422 0 152500 -513.97422 -513.97422 0.80664329 0.96486399 0.47584108 0.97922478 -513.97422 0 152600 -513.97422 -513.97422 0.02564178 -0.032196212 0.016562019 0.092559533 -513.97422 0 152700 -513.97422 -513.97422 9.7385716e-05 0.00027089684 0.00022815788 -0.00020689758 -513.97422 0 152800 -513.97422 -513.97422 7.3141637e-05 0.00014601886 6.410043e-05 9.3056187e-06 -513.97422 0 152805 -513.97422 -513.97422 -1.2505962e-05 -1.8938661e-05 -2.9358366e-05 1.077914e-05 -513.97422 0 Loop time of 0.800846 on 1 procs for 662 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 = -513.973572844 -513.974220661 -513.974220661 Force two-norm initial, final = 0.247243 3.41341e-08 Force max component initial, final = 0.215276 2.33463e-08 Final line search alpha, max atom move = 1 2.33463e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67101 | 0.67101 | 0.67101 | 0.0 | 83.79 Neigh | 0.04359 | 0.04359 | 0.04359 | 0.0 | 5.44 Comm | 0.02252 | 0.02252 | 0.02252 | 0.0 | 2.81 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.08 Other | | 0.06293 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24681 ave 24681 max 24681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24681 Ave neighs/atom = 212.767 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152805 -514.01297 -514.01297 -294.38096 -220.19338 -105.41945 -557.53007 -514.01297 0 152900 -514.0154 -514.0154 -4.8053119 -5.3428084 -24.572722 15.499594 -514.0154 0 153000 -514.01549 -514.01549 -0.08503951 -0.5160717 1.5460644 -1.2851113 -514.01549 0 153100 -514.01549 -514.01549 -0.42207476 0.73779177 -0.97177367 -1.0322424 -514.01549 0 153200 -514.01549 -514.01549 0.0078073021 0.031879152 0.38094772 -0.38940497 -514.01549 0 153300 -514.01549 -514.01549 -9.8773921e-05 -0.00010246113 -0.0019668454 0.0017729848 -514.01549 0 153400 -514.01549 -514.01549 3.3700463e-05 0.00010229183 4.9817101e-05 -5.1007539e-05 -514.01549 0 153500 -514.01549 -514.01549 -9.8812432e-07 1.7378395e-05 -1.1976073e-05 -8.366695e-06 -514.01549 0 153543 -514.01549 -514.01549 3.1412407e-06 2.2718039e-06 5.4570733e-06 1.694845e-06 -514.01549 0 Loop time of 0.882864 on 1 procs for 738 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 = -514.012967184 -514.015491533 -514.015491533 Force two-norm initial, final = 0.503182 4.89604e-09 Force max component initial, final = 0.443351 4.3372e-09 Final line search alpha, max atom move = 1 4.3372e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7379 | 0.7379 | 0.7379 | 0.0 | 83.58 Neigh | 0.048746 | 0.048746 | 0.048746 | 0.0 | 5.52 Comm | 0.025381 | 0.025381 | 0.025381 | 0.0 | 2.87 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.08 Other | | 0.06998 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4771 ave 4771 max 4771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24701 ave 24701 max 24701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24701 Ave neighs/atom = 212.94 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153543 -514.07911 -514.07911 -411.94417 -269.31646 -146.31446 -820.20158 -514.07911 0 153600 -514.08396 -514.08396 -44.973952 -43.374568 -71.937338 -19.609949 -514.08396 0 153700 -514.08428 -514.08428 6.1995443 4.41431 4.4158531 9.7684698 -514.08428 0 153800 -514.08431 -514.08431 0.57856049 2.1227134 0.72906158 -1.1160935 -514.08431 0 153900 -514.08431 -514.08431 -0.9187267 -1.0172437 -1.0323961 -0.70654028 -514.08431 0 154000 -514.08431 -514.08431 -0.15595695 -0.23292664 -0.17503846 -0.059905747 -514.08431 0 154100 -514.08431 -514.08431 -0.042774123 -0.082434925 -0.040433209 -0.0054542351 -514.08431 0 154200 -514.08431 -514.08431 -0.0027957883 -0.01143161 -0.001348247 0.0043924921 -514.08431 0 154300 -514.08431 -514.08431 2.103572e-05 9.5519089e-05 0.00011881931 -0.00015123124 -514.08431 0 154324 -514.08431 -514.08431 1.0436541e-06 1.2123949e-06 1.1661371e-06 7.5243013e-07 -514.08431 0 Loop time of 0.952714 on 1 procs for 781 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 = -514.079110905 -514.084309637 -514.084309637 Force two-norm initial, final = 0.725209 3.55341e-09 Force max component initial, final = 0.651866 9.62916e-10 Final line search alpha, max atom move = 1 9.62916e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77978 | 0.77978 | 0.77978 | 0.0 | 81.85 Neigh | 0.064225 | 0.064225 | 0.064225 | 0.0 | 6.74 Comm | 0.029876 | 0.029876 | 0.029876 | 0.0 | 3.14 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.08 Other | | 0.0779 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24723 ave 24723 max 24723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24723 Ave neighs/atom = 213.129 Neighbor list builds = 115 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154324 -514.17753 -514.17753 -497.5683 -255.6348 -176.0841 -1060.986 -514.17753 0 154400 -514.18506 -514.18506 -35.823596 159.06081 -78.008161 -188.52343 -514.18506 0 154500 -514.18562 -514.18562 -0.80533212 -15.611687 5.5986825 7.5970082 -514.18562 0 154600 -514.18563 -514.18563 -7.2851207 -1.1926736 -5.4094179 -15.253271 -514.18563 0 154700 -514.18563 -514.18563 -0.22857874 -0.0076235132 0.045987013 -0.72409973 -514.18563 0 154800 -514.18563 -514.18563 -0.29027642 0.1412989 -0.49071298 -0.52141517 -514.18563 0 154900 -514.18563 -514.18563 -0.018090198 -0.022060609 -0.036852513 0.0046425273 -514.18563 0 154948 -514.18563 -514.18563 -0.035794107 0.026543428 -0.071925989 -0.061999759 -514.18563 0 Loop time of 0.774097 on 1 procs for 624 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 = -514.177525327 -514.185633514 -514.185633514 Force two-norm initial, final = 0.917348 7.94675e-05 Force max component initial, final = 0.842584 5.70733e-05 Final line search alpha, max atom move = 1 5.70733e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60806 | 0.60806 | 0.60806 | 0.0 | 78.55 Neigh | 0.082227 | 0.082227 | 0.082227 | 0.0 | 10.62 Comm | 0.024263 | 0.024263 | 0.024263 | 0.0 | 3.13 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.07 Other | | 0.05885 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24727 ave 24727 max 24727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24727 Ave neighs/atom = 213.164 Neighbor list builds = 156 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154948 -514.31214 -514.31214 -558.45104 -201.68693 -192.79196 -1280.8742 -514.31214 0 155000 -514.32231 -514.32231 27.77263 7.9913343 39.972053 35.354503 -514.32231 0 155100 -514.32284 -514.32284 -6.9242032 -7.9842868 -5.8408461 -6.9474765 -514.32284 0 155200 -514.32284 -514.32284 -1.0755046 -0.18110228 -2.0249235 -1.020488 -514.32284 0 155300 -514.32284 -514.32284 -0.53601825 -2.7490584 0.99792097 0.14308268 -514.32284 0 155400 -514.32284 -514.32284 0.069331547 -0.18599422 0.21177631 0.18221255 -514.32284 0 155500 -514.32284 -514.32284 0.023399009 0.037128171 0.02179631 0.011272545 -514.32284 0 155600 -514.32284 -514.32284 0.00056453429 0.00088726883 -0.00040054347 0.0012068775 -514.32284 0 155700 -514.32284 -514.32284 2.1132825e-06 1.9545227e-06 2.5905503e-06 1.7947744e-06 -514.32284 0 155800 -514.32284 -514.32284 -2.7608425e-09 -5.90809e-08 1.013553e-07 -5.0556925e-08 -514.32284 0 155889 -514.32284 -514.32284 -1.2320849e-09 -1.6684509e-09 6.4983598e-09 -8.5261636e-09 -514.32284 0 Loop time of 1.10892 on 1 procs for 941 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 = -514.312135171 -514.322842164 -514.322842164 Force two-norm initial, final = 1.08863 9.28707e-12 Force max component initial, final = 1.01629 6.76401e-12 Final line search alpha, max atom move = 1 6.76401e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94521 | 0.94521 | 0.94521 | 0.0 | 85.24 Neigh | 0.042149 | 0.042149 | 0.042149 | 0.0 | 3.80 Comm | 0.030939 | 0.030939 | 0.030939 | 0.0 | 2.79 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.08 Other | | 0.08953 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24767 ave 24767 max 24767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24767 Ave neighs/atom = 213.509 Neighbor list builds = 77 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155889 -514.48354 -514.48354 -585.0001 -114.49237 -190.99842 -1449.5095 -514.48354 0 155900 -514.49131 -514.49131 102.1336 108.25719 122.15982 75.983804 -514.49131 0 156000 -514.49572 -514.49572 -8.6204323 -16.912606 11.319812 -20.268502 -514.49572 0 156100 -514.49576 -514.49576 1.1150637 -7.5246135 7.8714342 2.9983704 -514.49576 0 156200 -514.49577 -514.49577 -0.074294936 1.6722866 2.5318159 -4.4269873 -514.49577 0 156300 -514.49577 -514.49577 0.42771006 0.83235687 1.3909597 -0.94018636 -514.49577 0 156400 -514.49577 -514.49577 -0.00052906691 0.0066014267 0.000442428 -0.0086310554 -514.49577 0 156500 -514.49577 -514.49577 -4.4825162e-05 2.0421406e-05 -0.00066955408 0.00051465719 -514.49577 0 156600 -514.49577 -514.49577 -5.5944057e-05 -6.2736848e-05 -4.9907691e-05 -5.5187633e-05 -514.49577 0 156663 -514.49577 -514.49577 6.8188326e-09 5.176839e-08 3.8266259e-08 -6.9578151e-08 -514.49577 0 Loop time of 0.921959 on 1 procs for 774 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 = -514.483538017 -514.495768255 -514.495768255 Force two-norm initial, final = 1.21811 1.26226e-10 Force max component initial, final = 1.14898 5.51477e-11 Final line search alpha, max atom move = 1 5.51477e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77054 | 0.77054 | 0.77054 | 0.0 | 83.58 Neigh | 0.050167 | 0.050167 | 0.050167 | 0.0 | 5.44 Comm | 0.026581 | 0.026581 | 0.026581 | 0.0 | 2.88 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.08 Other | | 0.07378 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24791 ave 24791 max 24791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24791 Ave neighs/atom = 213.716 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156663 -514.68684 -514.68684 -573.08305 -12.34166 -168.44275 -1538.4648 -514.68684 0 156700 -514.69788 -514.69788 32.92264 26.851542 -21.157309 93.073688 -514.69788 0 156800 -514.69909 -514.69909 13.504727 15.460729 16.208316 8.8451354 -514.69909 0 156900 -514.69912 -514.69912 3.3061582 2.7829482 2.7971806 4.3383459 -514.69912 0 157000 -514.69912 -514.69912 0.96942613 0.88987748 1.2838445 0.73455642 -514.69912 0 157100 -514.69912 -514.69912 0.35295537 1.1604016 0.60402845 -0.70556398 -514.69912 0 157200 -514.69912 -514.69912 0.09671938 0.10087648 0.15830682 0.03097484 -514.69912 0 157300 -514.69912 -514.69912 -0.087348517 -0.065658064 -0.49159512 0.29520764 -514.69912 0 157358 -514.69912 -514.69912 0.0096676456 0.025297999 0.0135372 -0.0098322623 -514.69912 0 Loop time of 0.853974 on 1 procs for 695 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 = -514.686837297 -514.699118969 -514.699118969 Force two-norm initial, final = 1.28579 4.68394e-05 Force max component initial, final = 1.21836 2.00156e-05 Final line search alpha, max atom move = 1 2.00156e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70211 | 0.70211 | 0.70211 | 0.0 | 82.22 Neigh | 0.057931 | 0.057931 | 0.057931 | 0.0 | 6.78 Comm | 0.025439 | 0.025439 | 0.025439 | 0.0 | 2.98 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.08 Other | | 0.06769 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24804 ave 24804 max 24804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24804 Ave neighs/atom = 213.828 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157358 -514.91167 -514.91167 -529.22644 74.454103 -126.1829 -1535.9505 -514.91167 0 157400 -514.92142 -514.92142 -196.00537 -165.00199 -192.10868 -230.90544 -514.92142 0 157500 -514.92269 -514.92269 58.162708 57.861685 88.453854 28.172584 -514.92269 0 157600 -514.92271 -514.92271 0.51540456 -1.3387722 5.2715744 -2.3865886 -514.92271 0 157700 -514.92271 -514.92271 0.037027939 0.035358057 0.02619412 0.04953164 -514.92271 0 157800 -514.92271 -514.92271 -1.8695059e-06 -0.00028129929 0.00029547171 -1.9780937e-05 -514.92271 0 157825 -514.92271 -514.92271 -5.133153e-06 -2.8330113e-05 -3.519693e-05 4.8127584e-05 -514.92271 0 Loop time of 0.58211 on 1 procs for 467 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 = -514.911673318 -514.92270718 -514.92270718 Force two-norm initial, final = 1.28237 5.64966e-08 Force max component initial, final = 1.21538 3.80848e-08 Final line search alpha, max atom move = 1 3.80848e-08 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46839 | 0.46839 | 0.46839 | 0.0 | 80.46 Neigh | 0.051051 | 0.051051 | 0.051051 | 0.0 | 8.77 Comm | 0.017544 | 0.017544 | 0.017544 | 0.0 | 3.01 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.08 Other | | 0.04457 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 93 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157825 -515.14392 -515.14392 -459.8829 126.38346 -62.19187 -1443.8403 -515.14392 0 157900 -515.15271 -515.15271 -43.542418 34.915592 -41.357415 -124.18543 -515.15271 0 158000 -515.15287 -515.15287 1.5071364 9.8902711 5.9549408 -11.323803 -515.15287 0 158100 -515.15287 -515.15287 -0.20760935 -1.0905739 0.9223148 -0.45456898 -515.15287 0 158200 -515.15287 -515.15287 0.13110129 0.071482641 0.043413273 0.27840795 -515.15287 0 158300 -515.15287 -515.15287 -0.0020210779 0.0023496372 -0.010230751 0.0018178804 -515.15287 0 158400 -515.15287 -515.15287 -0.00987539 -0.010190638 -0.010936329 -0.0084992027 -515.15287 0 158500 -515.15287 -515.15287 -1.2297934e-06 4.7394283e-06 2.1149238e-06 -1.0543732e-05 -515.15287 0 158600 -515.15287 -515.15287 -3.6423268e-11 1.3779086e-08 -8.21622e-09 -5.6721358e-09 -515.15287 0 158644 -515.15287 -515.15287 -1.9984471e-08 -6.1875634e-08 -9.9525506e-08 1.0144773e-07 -515.15287 0 Loop time of 0.977505 on 1 procs for 819 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 = -515.143923747 -515.152873212 -515.152873212 Force two-norm initial, final = 1.20688 1.23939e-10 Force max component initial, final = 1.14173 8.02295e-11 Final line search alpha, max atom move = 1 8.02295e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81951 | 0.81951 | 0.81951 | 0.0 | 83.84 Neigh | 0.05076 | 0.05076 | 0.05076 | 0.0 | 5.19 Comm | 0.028161 | 0.028161 | 0.028161 | 0.0 | 2.88 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.08 Other | | 0.07814 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158644 -515.36803 -515.36803 -377.22721 128.00632 20.652068 -1280.34 -515.36803 0 158700 -515.37439 -515.37439 -17.569216 -60.411011 -15.714788 23.418151 -515.37439 0 158800 -515.37462 -515.37462 -7.3858595 -4.5060801 -3.139356 -14.512142 -515.37462 0 158900 -515.37463 -515.37463 -3.3576227 -3.2270907 -6.8955085 0.049731015 -515.37463 0 159000 -515.37463 -515.37463 -0.034991036 -0.14915373 0.19209698 -0.14791635 -515.37463 0 159085 -515.37463 -515.37463 0.00016774132 0.0001712431 0.00014680538 0.00018517548 -515.37463 0 Loop time of 0.541416 on 1 procs for 441 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 = -515.368031728 -515.374625703 -515.374625703 Force two-norm initial, final = 1.07217 2.51908e-07 Force max component initial, final = 1.01192 1.46376e-07 Final line search alpha, max atom move = 1 1.46376e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43319 | 0.43319 | 0.43319 | 0.0 | 80.01 Neigh | 0.050352 | 0.050352 | 0.050352 | 0.0 | 9.30 Comm | 0.016621 | 0.016621 | 0.016621 | 0.0 | 3.07 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.08 Other | | 0.04076 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24839 ave 24839 max 24839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24839 Ave neighs/atom = 214.129 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159085 -515.56951 -515.56951 -294.59306 74.132586 115.36281 -1073.2746 -515.56951 0 159100 -515.57333 -515.57333 144.26488 -53.907414 283.67205 203.03 -515.57333 0 159200 -515.57391 -515.57391 6.1284844 8.1400244 5.6915988 4.55383 -515.57391 0 159300 -515.57392 -515.57392 1.895578 1.7056154 3.6569567 0.32416191 -515.57392 0 159400 -515.57392 -515.57392 -1.3350951 -0.20847804 -3.2404032 -0.55640399 -515.57392 0 159500 -515.57392 -515.57392 0.0076584183 0.018432321 -0.0072954115 0.011838345 -515.57392 0 159600 -515.57392 -515.57392 -0.00019490295 -0.00027912483 -0.00013813982 -0.0001674442 -515.57392 0 159700 -515.57392 -515.57392 -2.0186068e-05 -1.7755395e-05 -1.9979572e-05 -2.2823238e-05 -515.57392 0 159714 -515.57392 -515.57392 4.1275532e-06 -2.0801357e-05 3.8174153e-05 -4.9901366e-06 -515.57392 0 Loop time of 0.737224 on 1 procs for 629 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 = -515.569509188 -515.573922875 -515.573922875 Force two-norm initial, final = 0.902604 3.4664e-08 Force max component initial, final = 0.84795 3.01517e-08 Final line search alpha, max atom move = 1 3.01517e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61931 | 0.61931 | 0.61931 | 0.0 | 84.01 Neigh | 0.036191 | 0.036191 | 0.036191 | 0.0 | 4.91 Comm | 0.021626 | 0.021626 | 0.021626 | 0.0 | 2.93 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.09 Other | | 0.0593 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24853 ave 24853 max 24853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24853 Ave neighs/atom = 214.25 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159714 -515.73679 -515.73679 -218.6052 -27.108297 214.6152 -843.3225 -515.73679 0 159800 -515.7394 -515.7394 -29.718294 -60.838479 -28.065828 -0.25057369 -515.7394 0 159900 -515.73942 -515.73942 0.28833275 -0.45872017 0.82211711 0.5016013 -515.73942 0 160000 -515.73942 -515.73942 0.80901111 0.44692061 0.8591628 1.1209499 -515.73942 0 160100 -515.73942 -515.73942 0.43066561 -1.4149681 1.2579918 1.4489731 -515.73942 0 160200 -515.73942 -515.73942 -0.011450779 -0.010509874 -0.014120919 -0.0097215444 -515.73942 0 160209 -515.73942 -515.73942 0.0040241626 -0.037724751 -0.01484422 0.064641459 -515.73942 0 Loop time of 0.592533 on 1 procs for 495 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.736786016 -515.739419498 -515.739419498 Force two-norm initial, final = 0.72553 6.04617e-05 Force max component initial, final = 0.666105 5.10651e-05 Final line search alpha, max atom move = 1 5.10651e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49399 | 0.49399 | 0.49399 | 0.0 | 83.37 Neigh | 0.033156 | 0.033156 | 0.033156 | 0.0 | 5.60 Comm | 0.017407 | 0.017407 | 0.017407 | 0.0 | 2.94 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.08 Other | | 0.0474 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24873 ave 24873 max 24873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24873 Ave neighs/atom = 214.422 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160209 -515.86215 -515.86215 -152.3355 -160.02312 309.0824 -606.06579 -515.86215 0 160300 -515.86349 -515.86349 10.048813 28.412114 8.7212731 -6.9869487 -515.86349 0 160400 -515.8635 -515.8635 -0.1872985 -1.1682571 0.17515979 0.43120182 -515.8635 0 160500 -515.8635 -515.8635 -0.018289814 -0.25696515 -0.0073273637 0.20942307 -515.8635 0 160600 -515.8635 -515.8635 -0.002711655 -0.0045303984 -0.0041771279 0.00057256141 -515.8635 0 160700 -515.8635 -515.8635 8.399372e-07 -4.6941158e-06 -5.0250853e-06 1.2239013e-05 -515.8635 0 160736 -515.8635 -515.8635 -8.7455994e-07 -2.0671976e-06 3.8381727e-07 -9.4029944e-07 -515.8635 0 Loop time of 0.597014 on 1 procs for 527 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 = -515.862151863 -515.863498557 -515.863498557 Force two-norm initial, final = 0.577163 1.86953e-09 Force max component initial, final = 0.478626 1.6324e-09 Final line search alpha, max atom move = 1 1.6324e-09 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51183 | 0.51183 | 0.51183 | 0.0 | 85.73 Neigh | 0.01844 | 0.01844 | 0.01844 | 0.0 | 3.09 Comm | 0.01663 | 0.01663 | 0.01663 | 0.0 | 2.79 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.09 Other | | 0.0495 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 160736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160736 -515.94218 -515.94218 -96.368528 -303.18889 390.67132 -376.58801 -515.94218 0 160800 -515.94271 -515.94271 -6.7533999 -2.3003268 15.092275 -33.052148 -515.94271 0 160900 -515.94273 -515.94273 -1.1632791 -0.89649185 -2.0525028 -0.5408426 -515.94273 0 161000 -515.94273 -515.94273 0.0004203889 0.0016614417 0.003156104 -0.003556379 -515.94273 0 161100 -515.94273 -515.94273 1.357922e-05 -4.137358e-06 4.6310013e-07 4.4411917e-05 -515.94273 0 161200 -515.94273 -515.94273 1.0649343e-07 1.5671273e-06 -1.4303976e-06 1.8275058e-07 -515.94273 0 161234 -515.94273 -515.94273 -3.0022707e-08 2.9464841e-08 -6.0378555e-09 -1.1349511e-07 -515.94273 0 Loop time of 0.596964 on 1 procs for 498 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 = -515.942176043 -515.94273002 -515.94273002 Force two-norm initial, final = 0.502261 9.30589e-11 Force max component initial, final = 0.308491 8.96272e-11 Final line search alpha, max atom move = 1 8.96272e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50029 | 0.50029 | 0.50029 | 0.0 | 83.81 Neigh | 0.030368 | 0.030368 | 0.030368 | 0.0 | 5.09 Comm | 0.017256 | 0.017256 | 0.017256 | 0.0 | 2.89 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.08 Other | | 0.04846 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161234 -515.97765 -515.97765 -49.661602 -434.04338 452.72265 -167.66408 -515.97765 0 161300 -515.97783 -515.97783 -1.0424281 -0.67517905 -1.2484312 -1.2036742 -515.97783 0 161400 -515.97783 -515.97783 -0.25657202 -1.9322522 0.42226334 0.74027283 -515.97783 0 161500 -515.97783 -515.97783 -0.039068901 -0.044787638 -0.039160274 -0.033258789 -515.97783 0 161600 -515.97783 -515.97783 1.3821022e-08 -1.6447242e-05 1.8352298e-05 -1.863593e-06 -515.97783 0 161700 -515.97783 -515.97783 3.5913626e-08 1.035825e-07 5.9639227e-08 -5.5480852e-08 -515.97783 0 161764 -515.97783 -515.97783 -2.2769967e-09 9.440645e-09 -1.3922843e-08 -2.3487919e-09 -515.97783 0 Loop time of 0.577925 on 1 procs for 530 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.977647701 -515.977829162 -515.977829162 Force two-norm initial, final = 0.514939 1.50661e-11 Force max component initial, final = 0.357468 1.09906e-11 Final line search alpha, max atom move = 1 1.09906e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50481 | 0.50481 | 0.50481 | 0.0 | 87.35 Neigh | 0.0090728 | 0.0090728 | 0.0090728 | 0.0 | 1.57 Comm | 0.015865 | 0.015865 | 0.015865 | 0.0 | 2.75 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.08 Other | | 0.04757 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 161764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161764 -515.97305 -515.97305 -9.5956977 -532.48144 491.10522 12.58913 -515.97305 0 161800 -515.97316 -515.97316 0.81771641 -0.93145853 1.495667 1.8889408 -515.97316 0 161900 -515.97316 -515.97316 0.31952318 0.78838263 0.52814454 -0.35795764 -515.97316 0 162000 -515.97316 -515.97316 0.20667655 0.50808472 0.042339353 0.069605593 -515.97316 0 162100 -515.97316 -515.97316 0.21102288 -0.09520731 0.02989253 0.69838342 -515.97316 0 162200 -515.97316 -515.97316 0.025466264 0.025066193 0.03288588 0.018446718 -515.97316 0 162223 -515.97316 -515.97316 -0.017554317 0.0030381982 -0.030659911 -0.025041237 -515.97316 0 Loop time of 0.512229 on 1 procs for 459 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 = -515.973047104 -515.973158569 -515.973158569 Force two-norm initial, final = 0.57221 3.25222e-05 Force max component initial, final = 0.420433 2.42021e-05 Final line search alpha, max atom move = 1 2.42021e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45173 | 0.45173 | 0.45173 | 0.0 | 88.19 Neigh | 0.003592 | 0.003592 | 0.003592 | 0.0 | 0.70 Comm | 0.013736 | 0.013736 | 0.013736 | 0.0 | 2.68 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.09 Other | | 0.0426 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24897 ave 24897 max 24897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24897 Ave neighs/atom = 214.629 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162223 -515.9223 -515.9223 56.869996 17.936797 -78.399287 231.07248 -515.9223 0 162300 -515.92249 -515.92249 -21.448869 -19.255812 -24.26423 -20.826565 -515.92249 0 162400 -515.92249 -515.92249 1.0733038 0.23123257 1.7755681 1.2131107 -515.92249 0 162500 -515.92249 -515.92249 0.030166356 0.010595664 -0.036045707 0.11594911 -515.92249 0 162600 -515.92249 -515.92249 0.00067983928 0.00034681698 -0.00042192913 0.00211463 -515.92249 0 162700 -515.92249 -515.92249 5.6121729e-05 -0.00010220953 -3.2150585e-05 0.0003027253 -515.92249 0 162730 -515.92249 -515.92249 1.2347868e-06 -2.4696615e-05 2.4152034e-05 4.2489415e-06 -515.92249 0 Loop time of 0.573686 on 1 procs for 507 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 = -515.922297114 -515.922493087 -515.922493087 Force two-norm initial, final = 0.204408 3.10937e-08 Force max component initial, final = 0.182448 1.95004e-08 Final line search alpha, max atom move = 1 1.95004e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49721 | 0.49721 | 0.49721 | 0.0 | 86.67 Neigh | 0.011251 | 0.011251 | 0.011251 | 0.0 | 1.96 Comm | 0.015881 | 0.015881 | 0.015881 | 0.0 | 2.77 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.08 Other | | 0.04877 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 162730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162730 -515.8751 -515.8751 30.712986 -575.21993 464.90257 202.45631 -515.8751 0 162800 -515.87537 -515.87537 2.2728059 -1.1625267 5.1903536 2.7905907 -515.87537 0 162900 -515.87537 -515.87537 -1.0929447 -2.865192 0.051191364 -0.46483344 -515.87537 0 163000 -515.87537 -515.87537 -0.49873114 -1.0868227 -0.045464288 -0.36390641 -515.87537 0 163100 -515.87537 -515.87537 -0.046975914 0.0026724813 -0.062181916 -0.081418308 -515.87537 0 163144 -515.87537 -515.87537 -0.082748852 -0.096973686 -0.011508349 -0.13976452 -515.87537 0 Loop time of 0.497014 on 1 procs for 414 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 = -515.875102363 -515.875371246 -515.875371246 Force two-norm initial, final = 0.608599 0.000135098 Force max component initial, final = 0.454192 0.000110352 Final line search alpha, max atom move = 1 0.000110352 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42475 | 0.42475 | 0.42475 | 0.0 | 85.46 Neigh | 0.016648 | 0.016648 | 0.016648 | 0.0 | 3.35 Comm | 0.014118 | 0.014118 | 0.014118 | 0.0 | 2.84 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.09 Other | | 0.04098 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24865 ave 24865 max 24865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24865 Ave neighs/atom = 214.353 Neighbor list builds = 29 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163144 -515.8055 -515.8055 67.99258 -569.29655 455.32642 317.94788 -515.8055 0 163200 -515.80596 -515.80596 11.977142 5.9865278 14.368324 15.576575 -515.80596 0 163300 -515.80597 -515.80597 -2.0103771 -1.8123972 -6.6700589 2.4513248 -515.80597 0 163400 -515.80597 -515.80597 0.51730543 1.0592891 -0.19517894 0.68780613 -515.80597 0 163500 -515.80597 -515.80597 -0.029299459 -0.39430321 0.20549703 0.1009078 -515.80597 0 163600 -515.80597 -515.80597 -0.0063350871 -0.0039373636 -0.0086299327 -0.0064379649 -515.80597 0 163629 -515.80597 -515.80597 1.6080279e-05 0.00033741854 -0.00011053675 -0.00017864095 -515.80597 0 Loop time of 0.570968 on 1 procs for 485 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 = -515.805497724 -515.805973734 -515.805973734 Force two-norm initial, final = 0.634713 6.15472e-07 Force max component initial, final = 0.449525 2.66518e-07 Final line search alpha, max atom move = 1 2.66518e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48679 | 0.48679 | 0.48679 | 0.0 | 85.26 Neigh | 0.02212 | 0.02212 | 0.02212 | 0.0 | 3.87 Comm | 0.015904 | 0.015904 | 0.015904 | 0.0 | 2.79 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.08 Other | | 0.04557 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24854 ave 24854 max 24854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24854 Ave neighs/atom = 214.259 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163629 -515.72366 -515.72366 106.95394 -507.66871 423.49576 405.03477 -515.72366 0 163700 -515.72431 -515.72431 -35.136198 1.5396919 -54.062621 -52.885665 -515.72431 0 163800 -515.72432 -515.72432 0.69185336 1.226128 2.381043 -1.531611 -515.72432 0 163900 -515.72432 -515.72432 2.7789094 2.3519211 4.1174267 1.8673804 -515.72432 0 164000 -515.72432 -515.72432 -0.85666968 -1.1429485 -0.70438344 -0.72267711 -515.72432 0 164100 -515.72432 -515.72432 -0.038004861 -0.032762546 -0.029744739 -0.051507299 -515.72432 0 164200 -515.72432 -515.72432 -0.0010475254 -0.00040609187 0.0012665866 -0.0040030708 -515.72432 0 164300 -515.72432 -515.72432 -0.00038950304 -0.00030898266 -0.00017636252 -0.00068316396 -515.72432 0 164400 -515.72432 -515.72432 5.2180009e-09 5.1634045e-08 -2.6452895e-08 -9.5271475e-09 -515.72432 0 164450 -515.72432 -515.72432 2.0954964e-08 3.4588106e-08 4.0717512e-09 2.4205035e-08 -515.72432 0 Loop time of 0.931197 on 1 procs for 821 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 = -515.723658545 -515.724317081 -515.724317081 Force two-norm initial, final = 0.622345 4.92643e-11 Force max component initial, final = 0.400882 2.73213e-11 Final line search alpha, max atom move = 1 2.73213e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80225 | 0.80225 | 0.80225 | 0.0 | 86.15 Neigh | 0.026676 | 0.026676 | 0.026676 | 0.0 | 2.86 Comm | 0.025737 | 0.025737 | 0.025737 | 0.0 | 2.76 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.14 Other | | 0.07512 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24866 ave 24866 max 24866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24866 Ave neighs/atom = 214.362 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164450 -515.63946 -515.63946 145.58951 -399.17384 372.36638 463.57599 -515.63946 0 164500 -515.6402 -515.6402 -15.654891 -26.84964 -20.395297 0.28026569 -515.6402 0 164600 -515.64022 -515.64022 1.6886781 1.5585888 2.1615849 1.3458606 -515.64022 0 164700 -515.64022 -515.64022 0.0032588002 0.027103808 0.015747124 -0.033074531 -515.64022 0 164730 -515.64022 -515.64022 0.10956661 0.17323447 0.19815576 -0.042690383 -515.64022 0 Loop time of 0.34194 on 1 procs for 280 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 = -515.639459982 -515.640224795 -515.640224795 Force two-norm initial, final = 0.578108 0.000212201 Force max component initial, final = 0.366092 0.000156482 Final line search alpha, max atom move = 1 0.000156482 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28182 | 0.28182 | 0.28182 | 0.0 | 82.42 Neigh | 0.023269 | 0.023269 | 0.023269 | 0.0 | 6.81 Comm | 0.010018 | 0.010018 | 0.010018 | 0.0 | 2.93 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.08 Other | | 0.02649 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24873 ave 24873 max 24873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24873 Ave neighs/atom = 214.422 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164730 -515.56162 -515.56162 175.56101 -265.28616 306.05039 485.91882 -515.56162 0 164800 -515.56237 -515.56237 2.8896029 3.4725299 2.6074397 2.5888392 -515.56237 0 164900 -515.56238 -515.56238 0.61111388 0.041166117 0.76811825 1.0240573 -515.56238 0 165000 -515.56238 -515.56238 -0.20639051 -1.4195673 0.29504605 0.50534974 -515.56238 0 165100 -515.56238 -515.56238 0.0062123835 0.0076353904 0.0069726841 0.0040290759 -515.56238 0 165200 -515.56238 -515.56238 1.1005756e-06 1.8206889e-06 2.4495743e-06 -9.685363e-07 -515.56238 0 165289 -515.56238 -515.56238 1.8066711e-08 8.7061437e-08 4.9472512e-08 -8.2333818e-08 -515.56238 0 Loop time of 0.666352 on 1 procs for 559 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 = -515.561623396 -515.562380594 -515.562380594 Force two-norm initial, final = 0.512908 1.02679e-10 Force max component initial, final = 0.383777 6.87781e-11 Final line search alpha, max atom move = 1 6.87781e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56963 | 0.56963 | 0.56963 | 0.0 | 85.48 Neigh | 0.024162 | 0.024162 | 0.024162 | 0.0 | 3.63 Comm | 0.018425 | 0.018425 | 0.018425 | 0.0 | 2.77 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.08 Other | | 0.0535 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24877 ave 24877 max 24877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24877 Ave neighs/atom = 214.457 Neighbor list builds = 43 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165289 -515.49703 -515.49703 182.6275 -144.4038 227.83999 464.44632 -515.49703 0 165300 -515.49748 -515.49748 -20.188701 -18.654265 -30.636119 -11.275718 -515.49748 0 165400 -515.49765 -515.49765 -2.772385 -0.58125707 -5.7410245 -1.9948733 -515.49765 0 165500 -515.49765 -515.49765 0.13405997 6.063666 -3.354136 -2.3073501 -515.49765 0 165600 -515.49765 -515.49765 0.0003558623 0.011056545 0.0036854406 -0.013674399 -515.49765 0 165602 -515.49765 -515.49765 0.0072899766 0.01650907 -0.0072710014 0.012631861 -515.49765 0 Loop time of 0.368123 on 1 procs for 313 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 = -515.497026803 -515.4976486 -515.4976486 Force two-norm initial, final = 0.435969 1.78618e-05 Force max component initial, final = 0.366865 1.30431e-05 Final line search alpha, max atom move = 1 1.30431e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30762 | 0.30762 | 0.30762 | 0.0 | 83.56 Neigh | 0.02117 | 0.02117 | 0.02117 | 0.0 | 5.75 Comm | 0.010438 | 0.010438 | 0.010438 | 0.0 | 2.84 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.08 Other | | 0.0285 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24873 ave 24873 max 24873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24873 Ave neighs/atom = 214.422 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 : 165602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165602 -515.45046 -515.45046 161.94269 -58.320912 142.28268 401.8663 -515.45046 0 165700 -515.45086 -515.45086 1.2951356 1.3184948 0.26526291 2.301649 -515.45086 0 165800 -515.45087 -515.45087 -0.31628798 1.1129532 -1.3286375 -0.73317967 -515.45087 0 165900 -515.45087 -515.45087 0.56034787 -0.12541479 1.0929928 0.71346565 -515.45087 0 166000 -515.45087 -515.45087 0.0026463803 0.01963106 0.057071337 -0.068763256 -515.45087 0 166100 -515.45087 -515.45087 0.040313525 0.032939335 0.081194283 0.0068069582 -515.45087 0 166200 -515.45087 -515.45087 0.025642303 0.059862625 0.035821056 -0.018756772 -515.45087 0 166300 -515.45087 -515.45087 0.031261884 0.02822945 0.036445635 0.029110566 -515.45087 0 166322 -515.45087 -515.45087 -4.4304774e-05 0.00023891176 0.00018067088 -0.00055249696 -515.45087 0 Loop time of 0.810804 on 1 procs for 720 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 = -515.450464358 -515.450866221 -515.450866221 Force two-norm initial, final = 0.347998 8.39108e-06 Force max component initial, final = 0.317477 1.77336e-06 Final line search alpha, max atom move = 1 1.77336e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7028 | 0.7028 | 0.7028 | 0.0 | 86.68 Neigh | 0.021457 | 0.021457 | 0.021457 | 0.0 | 2.65 Comm | 0.021813 | 0.021813 | 0.021813 | 0.0 | 2.69 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.08 Other | | 0.06395 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24860 ave 24860 max 24860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24860 Ave neighs/atom = 214.31 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166322 -515.42471 -515.42471 113.39068 -15.533636 52.153436 303.55225 -515.42471 0 166400 -515.42488 -515.42488 -13.510475 -11.353344 -8.0579962 -21.120084 -515.42488 0 166500 -515.42489 -515.42489 -1.1579635 -0.74579987 -2.6336895 -0.094400992 -515.42489 0 166600 -515.42489 -515.42489 -0.98392871 -0.85737181 -1.3866147 -0.70779966 -515.42489 0 166700 -515.42489 -515.42489 0.010634859 0.017794964 -0.041040986 0.055150599 -515.42489 0 166800 -515.42489 -515.42489 -0.0003800172 0.0013904984 -0.0010021118 -0.0015284382 -515.42489 0 166900 -515.42489 -515.42489 1.7959453e-05 -5.8810346e-06 -7.2251691e-06 6.6984562e-05 -515.42489 0 166993 -515.42489 -515.42489 -5.1213346e-09 -1.4000061e-08 -6.31433e-09 4.9503872e-09 -515.42489 0 Loop time of 0.808489 on 1 procs for 671 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 = -515.424708114 -515.424887052 -515.424887052 Force two-norm initial, final = 0.247267 1.71735e-11 Force max component initial, final = 0.239837 1.10625e-11 Final line search alpha, max atom move = 1 1.10625e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7017 | 0.7017 | 0.7017 | 0.0 | 86.79 Neigh | 0.018841 | 0.018841 | 0.018841 | 0.0 | 2.33 Comm | 0.021888 | 0.021888 | 0.021888 | 0.0 | 2.71 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.08 Other | | 0.06526 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776 ave 4776 max 4776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 214.207 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 : 166993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166993 -515.42074 -515.42074 47.954526 1.9749187 -38.42541 180.31407 -515.42074 0 167000 -515.42076 -515.42076 -3.8126178 3.1134887 -13.254551 -1.2967908 -515.42076 0 167100 -515.42079 -515.42079 3.4395444 0.15427633 5.33913 4.825227 -515.42079 0 167200 -515.42079 -515.42079 0.086990465 0.53742124 0.78049988 -1.0569497 -515.42079 0 167300 -515.42079 -515.42079 0.027315121 0.51141699 -0.2879627 -0.14150893 -515.42079 0 167400 -515.42079 -515.42079 0.0013410057 -9.4881401e-05 0.014316433 -0.010198534 -515.42079 0 167500 -515.42079 -515.42079 -2.368269e-05 -1.7924355e-05 -4.6555186e-05 -6.5685276e-06 -515.42079 0 167600 -515.42079 -515.42079 1.5726795e-06 2.2003711e-06 2.9841959e-07 2.2192477e-06 -515.42079 0 167683 -515.42079 -515.42079 -8.4401536e-09 -1.7134094e-08 -6.8550119e-10 -7.5008658e-09 -515.42079 0 Loop time of 0.808216 on 1 procs for 690 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 = -515.420739801 -515.42078675 -515.42078675 Force two-norm initial, final = 0.147008 1.74475e-11 Force max component initial, final = 0.142479 1.35393e-11 Final line search alpha, max atom move = 1 1.35393e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71017 | 0.71017 | 0.71017 | 0.0 | 87.87 Neigh | 0.0098705 | 0.0098705 | 0.0098705 | 0.0 | 1.22 Comm | 0.021394 | 0.021394 | 0.021394 | 0.0 | 2.65 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.08 Other | | 0.06594 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24864 ave 24864 max 24864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24864 Ave neighs/atom = 214.345 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 : 167683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167683 -515.43796 -515.43796 -16.744341 25.816663 -125.17844 49.128756 -515.43796 0 167700 -515.43802 -515.43802 -2.0240763 -8.6997324 0.1078953 2.5196083 -515.43802 0 167800 -515.43802 -515.43802 -0.86414333 0.54022632 -1.9372561 -1.1954002 -515.43802 0 167900 -515.43802 -515.43802 0.010505464 0.00072734797 0.02198045 0.0088085947 -515.43802 0 168000 -515.43802 -515.43802 6.3685663e-05 -5.9483271e-05 0.00011695551 0.00013358475 -515.43802 0 168021 -515.43802 -515.43802 -2.9131285e-06 -3.6465489e-05 3.0785787e-05 -3.0596841e-06 -515.43802 0 Loop time of 0.392565 on 1 procs for 338 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 = -515.437963141 -515.438019833 -515.438019833 Force two-norm initial, final = 0.116565 4.0658e-08 Force max component initial, final = 0.098916 2.88142e-08 Final line search alpha, max atom move = 1 2.88142e-08 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34653 | 0.34653 | 0.34653 | 0.0 | 88.27 Neigh | 0.0036368 | 0.0036368 | 0.0036368 | 0.0 | 0.93 Comm | 0.010255 | 0.010255 | 0.010255 | 0.0 | 2.61 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.08 Other | | 0.03174 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24876 ave 24876 max 24876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24876 Ave neighs/atom = 214.448 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 : 168021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168021 -515.47439 -515.47439 -65.21685 82.753173 -205.27832 -73.125402 -515.47439 0 168100 -515.47457 -515.47457 -3.5805507 -4.5473908 -7.9656469 1.7713855 -515.47457 0 168200 -515.47457 -515.47457 -0.98620073 -1.6544631 -1.8743856 0.57024656 -515.47457 0 168300 -515.47457 -515.47457 -0.087696837 0.041521751 -0.053116931 -0.25149533 -515.47457 0 168400 -515.47457 -515.47457 0.00022762643 0.00033873297 0.0016693148 -0.0013251684 -515.47457 0 168500 -515.47457 -515.47457 9.5242476e-06 3.5993115e-05 -1.6765522e-05 9.3451497e-06 -515.47457 0 168600 -515.47457 -515.47457 3.0579797e-06 3.3529347e-06 3.0467362e-06 2.7742684e-06 -515.47457 0 168611 -515.47457 -515.47457 5.3393407e-08 6.476555e-08 1.1130152e-08 8.4284519e-08 -515.47457 0 Loop time of 0.68466 on 1 procs for 590 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 = -515.474385335 -515.474569977 -515.474569977 Force two-norm initial, final = 0.198042 1.84679e-10 Force max component initial, final = 0.162208 6.65987e-11 Final line search alpha, max atom move = 1 6.65987e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60558 | 0.60558 | 0.60558 | 0.0 | 88.45 Neigh | 0.0041904 | 0.0041904 | 0.0041904 | 0.0 | 0.61 Comm | 0.017896 | 0.017896 | 0.017896 | 0.0 | 2.61 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.08 Other | | 0.05632 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24888 ave 24888 max 24888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24888 Ave neighs/atom = 214.552 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168611 -515.52656 -515.52656 -93.634291 173.69146 -278.26363 -176.3307 -515.52656 0 168700 -515.52692 -515.52692 2.5878428 -0.97506866 3.8265959 4.9120013 -515.52692 0 168800 -515.52692 -515.52692 -0.040027271 -0.032159006 -0.67856012 0.59063731 -515.52692 0 168868 -515.52692 -515.52692 -0.018242502 -0.0084839838 -0.025128842 -0.021114679 -515.52692 0 Loop time of 0.340277 on 1 procs for 257 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 = -515.526558944 -515.526918294 -515.526918294 Force two-norm initial, final = 0.309087 3.55396e-05 Force max component initial, final = 0.219868 1.98556e-05 Final line search alpha, max atom move = 1 1.98556e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29093 | 0.29093 | 0.29093 | 0.0 | 85.50 Neigh | 0.011475 | 0.011475 | 0.011475 | 0.0 | 3.37 Comm | 0.0092781 | 0.0092781 | 0.0092781 | 0.0 | 2.73 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.08 Other | | 0.02827 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 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 : 168868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168868 -515.58939 -515.58939 -102.00269 286.14143 -342.32575 -249.82376 -515.58939 0 168900 -515.58986 -515.58986 26.612672 -18.03418 10.212043 87.660151 -515.58986 0 169000 -515.58989 -515.58989 -1.6747944 -4.1958943 0.78459027 -1.6130793 -515.58989 0 169100 -515.58989 -515.58989 -2.0101283 -2.6120351 -2.2581359 -1.1602141 -515.58989 0 169200 -515.58989 -515.58989 -0.48410954 -0.48236887 -0.56393554 -0.40602422 -515.58989 0 169300 -515.58989 -515.58989 -0.083119168 -0.0874754 -0.058233525 -0.10364858 -515.58989 0 169400 -515.58989 -515.58989 0.0014842148 0.002190496 0.0015785161 0.00068363227 -515.58989 0 169405 -515.58989 -515.58989 0.0010740968 0.001432763 0.00043733832 0.0013521891 -515.58989 0 Loop time of 0.622691 on 1 procs for 537 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 = -515.589392476 -515.589891905 -515.589891905 Force two-norm initial, final = 0.417625 2.2248e-06 Force max component initial, final = 0.270464 1.13173e-06 Final line search alpha, max atom move = 1 1.13173e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54284 | 0.54284 | 0.54284 | 0.0 | 87.18 Neigh | 0.012074 | 0.012074 | 0.012074 | 0.0 | 1.94 Comm | 0.016423 | 0.016423 | 0.016423 | 0.0 | 2.64 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.08 Other | | 0.05072 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24910 ave 24910 max 24910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24910 Ave neighs/atom = 214.741 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 : 169405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169405 -515.65598 -515.65598 -95.293463 393.20816 -394.37861 -284.70994 -515.65598 0 169500 -515.65652 -515.65652 7.1889404 10.863116 5.8981041 4.805601 -515.65652 0 169600 -515.65652 -515.65652 0.16057134 0.79729116 -0.54272552 0.2271484 -515.65652 0 169700 -515.65652 -515.65652 0.031784646 -0.1461767 0.10326996 0.13826067 -515.65652 0 169800 -515.65652 -515.65652 0.0027661353 0.0037345061 0.0046088796 -4.4979825e-05 -515.65652 0 169900 -515.65652 -515.65652 8.2442923e-06 8.4937949e-06 8.0462418e-06 8.1928403e-06 -515.65652 0 169978 -515.65652 -515.65652 -1.76273e-08 -4.618041e-08 -4.7427045e-09 -1.9587841e-09 -515.65652 0 Loop time of 0.668819 on 1 procs for 573 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 = -515.65597932 -515.656523617 -515.656523617 Force two-norm initial, final = 0.505194 6.91278e-11 Force max component initial, final = 0.311561 3.64723e-11 Final line search alpha, max atom move = 1 3.64723e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57644 | 0.57644 | 0.57644 | 0.0 | 86.19 Neigh | 0.022132 | 0.022132 | 0.022132 | 0.0 | 3.31 Comm | 0.017955 | 0.017955 | 0.017955 | 0.0 | 2.68 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.08 Other | | 0.0516 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24898 ave 24898 max 24898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24898 Ave neighs/atom = 214.638 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169978 -515.7178 -515.7178 -75.369656 478.4509 -430.62625 -273.93362 -515.7178 0 170000 -515.71823 -515.71823 11.32951 10.894522 12.039749 11.054259 -515.71823 0 170100 -515.71826 -515.71826 -1.0821788 0.51635312 -4.2030811 0.44019168 -515.71826 0 170200 -515.71826 -515.71826 2.2092528 1.5724886 3.1353761 1.9198938 -515.71826 0 170300 -515.71827 -515.71827 0.99889518 0.26477524 0.089475903 2.6424344 -515.71827 0 170400 -515.71827 -515.71827 -0.012330755 -0.0024964169 -0.0070910463 -0.027404803 -515.71827 0 170500 -515.71827 -515.71827 7.8706206e-05 -0.0044419677 0.0020954347 0.0025826517 -515.71827 0 170600 -515.71827 -515.71827 -0.00061557583 -0.00032503552 -0.00073047839 -0.00079121357 -515.71827 0 170700 -515.71827 -515.71827 3.5877255e-06 8.6657394e-06 7.2894285e-06 -5.1919915e-06 -515.71827 0 170760 -515.71827 -515.71827 -9.1719524e-09 -1.6194987e-08 -7.7237551e-09 -3.5971147e-09 -515.71827 0 Loop time of 0.951245 on 1 procs for 782 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 = -515.71779613 -515.718265732 -515.718265732 Force two-norm initial, final = 0.560205 2.0911e-11 Force max component initial, final = 0.377944 1.27889e-11 Final line search alpha, max atom move = 1 1.27889e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82618 | 0.82618 | 0.82618 | 0.0 | 86.85 Neigh | 0.021615 | 0.021615 | 0.021615 | 0.0 | 2.27 Comm | 0.025374 | 0.025374 | 0.025374 | 0.0 | 2.67 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.08 Other | | 0.07719 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24890 ave 24890 max 24890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24890 Ave neighs/atom = 214.569 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 : 170760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170760 -515.76536 -515.76536 -44.950593 527.81064 -447.3937 -215.26873 -515.76536 0 170800 -515.76564 -515.76564 3.2150687 -2.5133208 13.411591 -1.2530643 -515.76564 0 170900 -515.76567 -515.76567 -2.3994595 -5.8687924 0.67473396 -2.0043202 -515.76567 0 171000 -515.76567 -515.76567 -0.050571465 0.17901042 -0.096114947 -0.23460986 -515.76567 0 171100 -515.76567 -515.76567 -0.011577255 -0.01268667 -0.009940866 -0.012104229 -515.76567 0 171200 -515.76567 -515.76567 8.8717084e-07 9.3203467e-05 -8.5777638e-05 -4.764316e-06 -515.76567 0 171300 -515.76567 -515.76567 -6.2888754e-08 -6.6186653e-08 -5.9784971e-08 -6.2694638e-08 -515.76567 0 171369 -515.76567 -515.76567 -3.3225448e-10 4.4425813e-09 -5.2044293e-09 -2.3491548e-10 -515.76567 0 Loop time of 0.710429 on 1 procs for 609 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 = -515.765357935 -515.765665587 -515.765665587 Force two-norm initial, final = 0.576179 6.8076e-12 Force max component initial, final = 0.416904 4.11155e-12 Final line search alpha, max atom move = 1 4.11155e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61675 | 0.61675 | 0.61675 | 0.0 | 86.81 Neigh | 0.016898 | 0.016898 | 0.016898 | 0.0 | 2.38 Comm | 0.018873 | 0.018873 | 0.018873 | 0.0 | 2.66 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.08 Other | | 0.0572 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24905 ave 24905 max 24905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24905 Ave neighs/atom = 214.698 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 : 171369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171369 -515.78918 -515.78918 -7.8908996 530.38417 -442.13642 -111.92045 -515.78918 0 171400 -515.78931 -515.78931 -4.4405665 4.7113423 -3.3401554 -14.692886 -515.78931 0 171500 -515.78932 -515.78932 3.6482297 1.8150878 6.1480645 2.9815368 -515.78932 0 171600 -515.78932 -515.78932 -0.32013763 0.62440876 -0.89787231 -0.68694935 -515.78932 0 171700 -515.78932 -515.78932 -0.14945096 -1.3180998 0.73166718 0.13807972 -515.78932 0 171800 -515.78932 -515.78932 -0.036508118 -0.059969974 -0.053464714 0.003910333 -515.78932 0 171900 -515.78932 -515.78932 -7.0839278e-06 0.00034062702 -0.00018522748 -0.00017665132 -515.78932 0 172000 -515.78932 -515.78932 2.0815531e-06 1.2851266e-06 1.7023124e-06 3.2572203e-06 -515.78932 0 172100 -515.78932 -515.78932 -6.252339e-08 2.1778161e-08 -1.2926163e-07 -8.0086704e-08 -515.78932 0 172154 -515.78932 -515.78932 2.2115321e-09 4.1804057e-09 -1.2353425e-09 3.6895333e-09 -515.78932 0 Loop time of 0.93907 on 1 procs for 785 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 = -515.789176308 -515.789320674 -515.789320674 Force two-norm initial, final = 0.55332 1.71539e-11 Force max component initial, final = 0.418917 4.44295e-12 Final line search alpha, max atom move = 1 4.44295e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81956 | 0.81956 | 0.81956 | 0.0 | 87.27 Neigh | 0.016677 | 0.016677 | 0.016677 | 0.0 | 1.78 Comm | 0.025433 | 0.025433 | 0.025433 | 0.0 | 2.71 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.09 Other | | 0.07636 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 172154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172154 -515.78088 -515.78088 32.091069 481.81774 -414.03987 28.495343 -515.78088 0 172200 -515.78098 -515.78098 -0.24815 0.15200511 -1.5212776 0.62482245 -515.78098 0 172300 -515.78098 -515.78098 -0.062236174 -0.24745901 0.094420537 -0.033670047 -515.78098 0 172400 -515.78098 -515.78098 -0.15837399 -0.22487549 -0.093717462 -0.15652902 -515.78098 0 172410 -515.78098 -515.78098 0.085889194 0.058278866 -0.052483815 0.25187253 -515.78098 0 Loop time of 0.31705 on 1 procs for 256 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.780884316 -515.780982677 -515.780982677 Force two-norm initial, final = 0.502852 0.00020974 Force max component initial, final = 0.380551 0.000198938 Final line search alpha, max atom move = 1 0.000198938 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28028 | 0.28028 | 0.28028 | 0.0 | 88.40 Neigh | 0.0018027 | 0.0018027 | 0.0018027 | 0.0 | 0.57 Comm | 0.008311 | 0.008311 | 0.008311 | 0.0 | 2.62 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.08 Other | | 0.02632 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24925 ave 24925 max 24925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24925 Ave neighs/atom = 214.871 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 : 172410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172410 -515.73435 -515.73435 72.491768 386.22935 -364.46664 195.7126 -515.73435 0 172500 -515.73464 -515.73464 -7.3709114 -14.041339 -6.0345392 -2.0368558 -515.73464 0 172600 -515.73465 -515.73465 -0.17720406 0.3687811 0.48530414 -1.3856974 -515.73465 0 172700 -515.73465 -515.73465 0.030930704 -0.089599643 0.028461139 0.15393061 -515.73465 0 172800 -515.73465 -515.73465 -0.015747025 0.0080077088 -0.035162601 -0.020086183 -515.73465 0 172810 -515.73465 -515.73465 -0.0012334379 -0.00089869656 -0.0014548636 -0.0013467535 -515.73465 0 Loop time of 0.457874 on 1 procs for 400 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.73435421 -515.73464557 -515.73464557 Force two-norm initial, final = 0.453482 2.89141e-06 Force max component initial, final = 0.305059 1.14939e-06 Final line search alpha, max atom move = 1 1.14939e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39423 | 0.39423 | 0.39423 | 0.0 | 86.10 Neigh | 0.015639 | 0.015639 | 0.015639 | 0.0 | 3.42 Comm | 0.012323 | 0.012323 | 0.012323 | 0.0 | 2.69 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.08 Other | | 0.03523 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24919 ave 24919 max 24919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24919 Ave neighs/atom = 214.819 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 : 172810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172810 -515.64663 -515.64663 112.21993 255.96443 -296.72379 377.41914 -515.64663 0 172900 -515.64744 -515.64744 -3.7464094 -7.5093863 -2.6183886 -1.1114534 -515.64744 0 173000 -515.64745 -515.64745 1.28377 -3.6671972 0.022022932 7.4964844 -515.64745 0 173100 -515.64745 -515.64745 0.1754557 -0.16599543 0.22832312 0.46403942 -515.64745 0 173200 -515.64745 -515.64745 0.31866462 0.31773994 0.10410317 0.53415075 -515.64745 0 173300 -515.64745 -515.64745 -6.6491645e-05 -0.00024609194 0.00076221755 -0.00071560054 -515.64745 0 173400 -515.64745 -515.64745 -5.5041858e-05 -8.1664077e-05 -5.1603763e-05 -3.1857733e-05 -515.64745 0 173408 -515.64745 -515.64745 -1.5496461e-07 6.7805955e-07 -2.8030321e-07 -8.6265018e-07 -515.64745 0 Loop time of 0.720814 on 1 procs for 598 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 = -515.646627886 -515.647446001 -515.647446001 Force two-norm initial, final = 0.450291 8.43187e-09 Force max component initial, final = 0.298118 1.58447e-09 Final line search alpha, max atom move = 1 1.58447e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61983 | 0.61983 | 0.61983 | 0.0 | 85.99 Neigh | 0.022015 | 0.022015 | 0.022015 | 0.0 | 3.05 Comm | 0.020171 | 0.020171 | 0.020171 | 0.0 | 2.80 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.08 Other | | 0.05809 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24897 ave 24897 max 24897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24897 Ave neighs/atom = 214.629 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 : 173408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173408 -515.51851 -515.51851 152.55126 110.36942 -216.44742 563.73177 -515.51851 0 173500 -515.52022 -515.52022 -6.7492431 -4.8815243 -6.5476988 -8.8185061 -515.52022 0 173600 -515.52024 -515.52024 -1.9291196 -3.6579173 -0.89430971 -1.2351319 -515.52024 0 173700 -515.52024 -515.52024 -0.45061845 -0.53629317 -0.23338256 -0.58217961 -515.52024 0 173800 -515.52024 -515.52024 0.034337749 0.059728783 0.046711013 -0.0034265511 -515.52024 0 173900 -515.52024 -515.52024 0.00017421525 0.000736129 -0.0015356043 0.001322121 -515.52024 0 173938 -515.52024 -515.52024 0.00010235464 0.00025364686 -0.00043521293 0.00048863 -515.52024 0 Loop time of 0.639547 on 1 procs for 530 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.518512606 -515.520236936 -515.520236936 Force two-norm initial, final = 0.522092 5.99394e-07 Force max component initial, final = 0.445331 3.85971e-07 Final line search alpha, max atom move = 1 3.85971e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53767 | 0.53767 | 0.53767 | 0.0 | 84.07 Neigh | 0.034675 | 0.034675 | 0.034675 | 0.0 | 5.42 Comm | 0.017766 | 0.017766 | 0.017766 | 0.0 | 2.78 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.08 Other | | 0.04884 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24864 ave 24864 max 24864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24864 Ave neighs/atom = 214.345 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173938 -515.35478 -515.35478 194.90658 -28.905764 -132.50119 746.12669 -515.35478 0 174000 -515.35771 -515.35771 5.8902693 18.183325 10.051146 -10.563663 -515.35771 0 174100 -515.35777 -515.35777 -2.3503042 -2.9952335 2.2819974 -6.3376766 -515.35777 0 174200 -515.35778 -515.35778 -0.82713151 3.4748227 -4.9952936 -0.96092357 -515.35778 0 174300 -515.35778 -515.35778 -0.67049366 -0.78630403 0.27696048 -1.5021374 -515.35778 0 174400 -515.35778 -515.35778 -0.18917673 -0.0061512233 -0.30297744 -0.25840153 -515.35778 0 174466 -515.35778 -515.35778 -0.0012509685 0.017195196 -0.010000997 -0.010947104 -515.35778 0 Loop time of 0.636036 on 1 procs for 528 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 = -515.354779412 -515.357776318 -515.357776318 Force two-norm initial, final = 0.648964 3.2839e-05 Force max component initial, final = 0.589509 1.35902e-05 Final line search alpha, max atom move = 1 1.35902e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53741 | 0.53741 | 0.53741 | 0.0 | 84.49 Neigh | 0.032355 | 0.032355 | 0.032355 | 0.0 | 5.09 Comm | 0.017569 | 0.017569 | 0.017569 | 0.0 | 2.76 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.08 Other | | 0.0481 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 214.207 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174466 -515.16396 -515.16396 243.10069 -137.8543 -52.904764 920.06113 -515.16396 0 174500 -515.16827 -515.16827 -33.641888 -59.812538 -33.983983 -7.1291422 -515.16827 0 174600 -515.16853 -515.16853 -4.737542 -17.176153 8.8071579 -5.8436313 -515.16853 0 174700 -515.16853 -515.16853 -2.175961 -6.4123078 -4.8253471 4.7097718 -515.16853 0 174800 -515.16853 -515.16853 1.8129463 2.5889632 0.50095673 2.3489189 -515.16853 0 174900 -515.16853 -515.16853 0.013915162 0.00048625398 0.044703823 -0.0034445917 -515.16853 0 175000 -515.16853 -515.16853 0.0009108471 0.00043984341 0.00083599046 0.0014567074 -515.16853 0 175100 -515.16853 -515.16853 0.00019113985 0.00010654508 0.0003113652 0.00015550928 -515.16853 0 175200 -515.16853 -515.16853 -6.2791129e-06 -2.4735182e-06 -1.0267132e-05 -6.0966889e-06 -515.16853 0 175254 -515.16853 -515.16853 1.9920055e-07 1.7827533e-07 2.2822811e-07 1.9109821e-07 -515.16853 0 Loop time of 0.917801 on 1 procs for 788 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 = -515.163959231 -515.168533184 -515.168533184 Force two-norm initial, final = 0.794542 2.74564e-10 Force max component initial, final = 0.727094 1.80405e-10 Final line search alpha, max atom move = 1 1.80405e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77861 | 0.77861 | 0.77861 | 0.0 | 84.83 Neigh | 0.042789 | 0.042789 | 0.042789 | 0.0 | 4.66 Comm | 0.025338 | 0.025338 | 0.025338 | 0.0 | 2.76 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.08 Other | | 0.07018 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175254 -514.95764 -514.95764 298.97133 -196.55163 17.158319 1076.3073 -514.95764 0 175300 -514.96372 -514.96372 -46.092997 -42.483514 -185.39221 89.596738 -514.96372 0 175400 -514.96396 -514.96396 -1.0693733 0.32522628 -1.2851292 -2.2482169 -514.96396 0 175500 -514.96396 -514.96396 -5.849403 -6.0250634 -6.1456669 -5.3774788 -514.96396 0 175600 -514.96396 -514.96396 -0.0073185819 -1.7003739 0.89962717 0.77879101 -514.96396 0 175700 -514.96396 -514.96396 0.00781865 -0.012409526 0.012419538 0.023445939 -514.96396 0 175769 -514.96396 -514.96396 -0.0055901446 -0.0091600171 -0.0068319473 -0.0007784694 -514.96396 0 Loop time of 0.62299 on 1 procs for 515 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 = -514.957643508 -514.963961212 -514.963961212 Force two-norm initial, final = 0.928316 9.08622e-06 Force max component initial, final = 0.85083 7.24547e-06 Final line search alpha, max atom move = 1 7.24547e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51861 | 0.51861 | 0.51861 | 0.0 | 83.25 Neigh | 0.037304 | 0.037304 | 0.037304 | 0.0 | 5.99 Comm | 0.017908 | 0.017908 | 0.017908 | 0.0 | 2.87 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.09 Other | | 0.04852 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24791 ave 24791 max 24791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24791 Ave neighs/atom = 213.716 Neighbor list builds = 69 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175769 -514.74925 -514.74925 359.94303 -194.90039 73.117201 1201.6123 -514.74925 0 175800 -514.75656 -514.75656 -389.05278 -637.71129 14.592807 -544.03986 -514.75656 0 175900 -514.75725 -514.75725 2.4022541 -9.5069289 -1.2483362 17.962027 -514.75725 0 176000 -514.75726 -514.75726 2.7225302 8.8564273 -1.4185651 0.72972843 -514.75726 0 176100 -514.75726 -514.75726 1.7512135 1.4243561 2.089683 1.7396014 -514.75726 0 176200 -514.75726 -514.75726 0.4118875 -0.43746523 0.46644459 1.2066831 -514.75726 0 176300 -514.75726 -514.75726 0.44738072 0.30424133 0.47061647 0.56728435 -514.75726 0 176400 -514.75726 -514.75726 0.1922008 0.10371489 0.22867797 0.24420955 -514.75726 0 176500 -514.75726 -514.75726 0.026267181 0.029482969 0.021044334 0.028274239 -514.75726 0 176600 -514.75726 -514.75726 6.7542343e-06 0.0001296628 9.1239979e-05 -0.00020064008 -514.75726 0 176700 -514.75726 -514.75726 7.1679476e-06 1.0474663e-05 3.3689486e-06 7.6602315e-06 -514.75726 0 176739 -514.75726 -514.75726 5.359209e-08 3.3542621e-08 4.5963093e-08 8.1270557e-08 -514.75726 0 Loop time of 1.16695 on 1 procs for 970 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 = -514.74924802 -514.757256007 -514.757256007 Force two-norm initial, final = 1.02999 8.73945e-11 Force max component initial, final = 0.950274 6.42683e-11 Final line search alpha, max atom move = 1 6.42683e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99266 | 0.99266 | 0.99266 | 0.0 | 85.06 Neigh | 0.048733 | 0.048733 | 0.048733 | 0.0 | 4.18 Comm | 0.032356 | 0.032356 | 0.032356 | 0.0 | 2.77 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.02 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.08 Other | | 0.09204 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24776 ave 24776 max 24776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24776 Ave neighs/atom = 213.586 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176739 -514.55235 -514.55235 416.86806 -137.28149 112.72005 1275.1656 -514.55235 0 176800 -514.56138 -514.56138 -128.11371 -256.74095 -32.586974 -95.013193 -514.56138 0 176900 -514.56164 -514.56164 2.5275924 10.543498 -0.78235594 -2.1783644 -514.56164 0 177000 -514.56164 -514.56164 -0.13175407 -1.0122525 1.6138637 -0.9968734 -514.56164 0 177100 -514.56164 -514.56164 0.20156673 -0.22969561 4.154131 -3.3197352 -514.56164 0 177200 -514.56164 -514.56164 -0.39134995 -0.39817236 -0.14343166 -0.63244582 -514.56164 0 177300 -514.56164 -514.56164 -0.0017573698 -0.01490804 0.011181558 -0.0015456274 -514.56164 0 177400 -514.56164 -514.56164 -0.00029992432 0.00040078233 -0.0010237038 -0.00027685147 -514.56164 0 177500 -514.56164 -514.56164 -2.1350736e-08 -1.1143475e-06 1.3730271e-06 -3.2273179e-07 -514.56164 0 177574 -514.56164 -514.56164 -3.6391286e-08 -5.1135372e-08 -4.4796003e-08 -1.3242482e-08 -514.56164 0 Loop time of 1.05256 on 1 procs for 835 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 = -514.552349052 -514.561641492 -514.561641492 Force two-norm initial, final = 1.08353 5.7316e-11 Force max component initial, final = 1.00898 4.0494e-11 Final line search alpha, max atom move = 1 4.0494e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9006 | 0.9006 | 0.9006 | 0.0 | 85.56 Neigh | 0.037336 | 0.037336 | 0.037336 | 0.0 | 3.55 Comm | 0.02878 | 0.02878 | 0.02878 | 0.0 | 2.73 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.08 Other | | 0.08478 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24760 ave 24760 max 24760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24760 Ave neighs/atom = 213.448 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177574 -514.37864 -514.37864 459.4438 -38.19703 136.99973 1279.5287 -514.37864 0 177600 -514.387 -514.387 -144.77434 -339.07396 -14.178068 -81.071002 -514.387 0 177700 -514.38842 -514.38842 -6.3572261 -5.138554 -5.6179407 -8.3151836 -514.38842 0 177800 -514.38845 -514.38845 -1.0091218 -3.1447852 -1.7982146 1.9156344 -514.38845 0 177900 -514.38845 -514.38845 -0.023430989 0.41325005 0.33478183 -0.81832486 -514.38845 0 178000 -514.38845 -514.38845 -0.0059743293 -0.0039827023 -0.011524331 -0.0024159547 -514.38845 0 178009 -514.38845 -514.38845 8.877407e-05 0.00048562099 0.00057409684 -0.00079339563 -514.38845 0 Loop time of 0.540935 on 1 procs for 435 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.378643357 -514.388453263 -514.388453263 Force two-norm initial, final = 1.08029 1.69499e-06 Force max component initial, final = 1.01311 6.28241e-07 Final line search alpha, max atom move = 1 6.28241e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43304 | 0.43304 | 0.43304 | 0.0 | 80.05 Neigh | 0.051198 | 0.051198 | 0.051198 | 0.0 | 9.46 Comm | 0.01639 | 0.01639 | 0.01639 | 0.0 | 3.03 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.07 Other | | 0.0398 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24752 ave 24752 max 24752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24752 Ave neighs/atom = 213.379 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178009 -514.23626 -514.23626 475.62555 74.210054 143.80765 1208.8589 -514.23626 0 178100 -514.24547 -514.24547 0.066336101 0.99169814 -11.718687 10.925997 -514.24547 0 178200 -514.24553 -514.24553 -7.0797637 -11.399345 -1.8630246 -7.9769219 -514.24553 0 178300 -514.24553 -514.24553 -1.0449471 -2.0928563 -0.35326489 -0.68872014 -514.24553 0 178400 -514.24553 -514.24553 -6.8131302e-05 0.0039615529 -0.0076308849 0.003464938 -514.24553 0 178500 -514.24553 -514.24553 -2.7004513e-07 3.9836968e-06 -4.0596529e-06 -7.3417924e-07 -514.24553 0 178600 -514.24553 -514.24553 -8.3012453e-08 -1.4139039e-07 1.0141929e-07 -2.0906626e-07 -514.24553 0 178610 -514.24553 -514.24553 6.6552317e-09 2.1548461e-08 -4.6866553e-08 4.5283788e-08 -514.24553 0 Loop time of 0.757123 on 1 procs for 601 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 = -514.236255968 -514.245530202 -514.245530202 Force two-norm initial, final = 1.02035 6.48909e-11 Force max component initial, final = 0.957908 3.71651e-11 Final line search alpha, max atom move = 1 3.71651e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61927 | 0.61927 | 0.61927 | 0.0 | 81.79 Neigh | 0.055414 | 0.055414 | 0.055414 | 0.0 | 7.32 Comm | 0.022278 | 0.022278 | 0.022278 | 0.0 | 2.94 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.08 Other | | 0.05945 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24740 ave 24740 max 24740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24740 Ave neighs/atom = 213.276 Neighbor list builds = 103 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178610 -514.12848 -514.12848 453.59536 167.24641 130.9957 1062.544 -514.12848 0 178700 -514.13586 -514.13586 -183.44403 -162.2449 -248.92373 -139.16348 -514.13586 0 178800 -514.13609 -514.13609 -2.8375752 1.8363904 -7.1295266 -3.2195893 -514.13609 0 178900 -514.13609 -514.13609 -3.1727535 0.24528067 -0.96072143 -8.8028199 -514.13609 0 179000 -514.13609 -514.13609 0.023383792 -0.013130352 0.12574534 -0.042463609 -514.13609 0 179100 -514.13609 -514.13609 -0.001037818 -0.011639593 -0.029581289 0.038107428 -514.13609 0 179126 -514.13609 -514.13609 -0.0046673309 -0.010418266 -0.0061097014 0.0025259747 -514.13609 0 Loop time of 0.649674 on 1 procs for 516 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 = -514.128481158 -514.136094741 -514.136094741 Force two-norm initial, final = 0.903699 1.20583e-05 Force max component initial, final = 0.842686 8.26899e-06 Final line search alpha, max atom move = 1 8.26899e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52507 | 0.52507 | 0.52507 | 0.0 | 80.82 Neigh | 0.053421 | 0.053421 | 0.053421 | 0.0 | 8.22 Comm | 0.019568 | 0.019568 | 0.019568 | 0.0 | 3.01 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.07 Other | | 0.05103 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24740 ave 24740 max 24740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24740 Ave neighs/atom = 213.276 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179126 -514.05393 -514.05393 395.24034 224.49498 105.7181 855.50795 -514.05393 0 179200 -514.05901 -514.05901 -55.747818 -97.973309 -71.396253 2.1261088 -514.05901 0 179300 -514.05916 -514.05916 -1.9323338 -6.7390205 -0.16290208 1.1049211 -514.05916 0 179400 -514.05916 -514.05916 0.86484808 0.089276952 3.7448633 -1.2395961 -514.05916 0 179500 -514.05916 -514.05916 1.1866078 1.1305598 1.5373143 0.89194924 -514.05916 0 179600 -514.05916 -514.05916 0.052640453 0.15847789 -0.22138347 0.22082694 -514.05916 0 179696 -514.05916 -514.05916 -0.035628262 -0.030643723 -0.053586531 -0.022654533 -514.05916 0 Loop time of 0.711361 on 1 procs for 570 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 = -514.053931457 -514.059163821 -514.059163821 Force two-norm initial, final = 0.740435 5.58992e-05 Force max component initial, final = 0.679062 4.25648e-05 Final line search alpha, max atom move = 1 4.25648e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57718 | 0.57718 | 0.57718 | 0.0 | 81.14 Neigh | 0.057056 | 0.057056 | 0.057056 | 0.0 | 8.02 Comm | 0.02138 | 0.02138 | 0.02138 | 0.0 | 3.01 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.07 Other | | 0.05512 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24734 ave 24734 max 24734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24734 Ave neighs/atom = 213.224 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179696 -514.00841 -514.00841 297.25046 217.87519 71.459008 602.41719 -514.00841 0 179700 -514.00905 -514.00905 -410.9516 -1059.7092 -678.21521 505.06965 -514.00905 0 179800 -514.01111 -514.01111 10.554193 -5.1676037 10.107788 26.722393 -514.01111 0 179900 -514.01115 -514.01115 -0.55352402 0.046254991 -0.38057253 -1.3262545 -514.01115 0 180000 -514.01115 -514.01115 -0.019521724 -0.19331356 0.22807732 -0.093328924 -514.01115 0 180100 -514.01115 -514.01115 -0.21915671 -0.12162777 -0.33181176 -0.20403062 -514.01115 0 180133 -514.01115 -514.01115 0.00053212653 0.0021356875 0.0024123603 -0.0029516682 -514.01115 0 Loop time of 0.563888 on 1 procs for 437 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.008414213 -514.011152958 -514.011152958 Force two-norm initial, final = 0.53416 9.20478e-06 Force max component initial, final = 0.478528 2.47725e-06 Final line search alpha, max atom move = 1 2.47725e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45274 | 0.45274 | 0.45274 | 0.0 | 80.29 Neigh | 0.051087 | 0.051087 | 0.051087 | 0.0 | 9.06 Comm | 0.016745 | 0.016745 | 0.016745 | 0.0 | 2.97 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.07 Other | | 0.04281 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24730 ave 24730 max 24730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24730 Ave neighs/atom = 213.19 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180133 -513.98703 -513.98703 164.61668 141.70551 31.557306 320.58724 -513.98703 0 180200 -513.98782 -513.98782 -0.2964892 -1.4021375 -2.4554517 2.9681216 -513.98782 0 180300 -513.98786 -513.98786 0.62457874 -0.15625545 -2.6865974 4.7165891 -513.98786 0 180400 -513.98786 -513.98786 0.23206364 -0.098261928 0.56650953 0.22794331 -513.98786 0 180500 -513.98786 -513.98786 -0.88351029 -1.1762955 -0.89746327 -0.57677206 -513.98786 0 180600 -513.98786 -513.98786 -0.00066378575 -0.0010201681 -0.00067538886 -0.00029580029 -513.98786 0 180700 -513.98786 -513.98786 -1.042344e-05 -0.00019251682 -1.8241448e-05 0.00017948795 -513.98786 0 180800 -513.98786 -513.98786 -2.2248635e-05 -6.4213485e-05 4.2642512e-06 -6.7966705e-06 -513.98786 0 180900 -513.98786 -513.98786 -2.4745263e-08 -2.5663158e-07 1.7224601e-07 1.0149785e-08 -513.98786 0 180925 -513.98786 -513.98786 3.0109337e-08 5.7821743e-08 -3.8914083e-09 3.6397677e-08 -513.98786 0 Loop time of 0.941007 on 1 procs for 792 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 = -513.987034183 -513.987864517 -513.987864517 Force two-norm initial, final = 0.291222 5.662e-11 Force max component initial, final = 0.254801 4.59679e-11 Final line search alpha, max atom move = 1 4.59679e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80498 | 0.80498 | 0.80498 | 0.0 | 85.54 Neigh | 0.031817 | 0.031817 | 0.031817 | 0.0 | 3.38 Comm | 0.026426 | 0.026426 | 0.026426 | 0.0 | 2.81 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.08 Other | | 0.07685 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24717 ave 24717 max 24717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24717 Ave neighs/atom = 213.078 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180925 -513.98641 -513.98641 13.267367 23.306157 -10.101336 26.597278 -513.98641 0 181000 -513.98646 -513.98646 -1.2519885 -1.3978615 -0.27038723 -2.0877168 -513.98646 0 181100 -513.98646 -513.98646 -1.1745585 -0.92021747 -2.5626589 -0.040799234 -513.98646 0 181200 -513.98646 -513.98646 -0.82443508 -0.019861374 -1.4329139 -1.02053 -513.98646 0 181300 -513.98646 -513.98646 -1.3491282 -1.3338265 -1.1531164 -1.5604419 -513.98646 0 181400 -513.98646 -513.98646 -0.0017296767 -0.25749012 0.595402 -0.34310091 -513.98646 0 181500 -513.98646 -513.98646 0.31635576 0.3374011 0.33606264 0.27560354 -513.98646 0 181600 -513.98646 -513.98646 -0.08899547 -0.451913 -0.13057149 0.31549807 -513.98646 0 181700 -513.98646 -513.98646 -0.0024290495 0.015610246 0.0033052486 -0.026202643 -513.98646 0 181796 -513.98646 -513.98646 -0.00071421902 0.0016311302 -0.0021335617 -0.0016402256 -513.98646 0 Loop time of 1.0087 on 1 procs for 871 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 = -513.986410738 -513.986464031 -513.986464031 Force two-norm initial, final = 0.035755 7.66017e-06 Force max component initial, final = 0.021146 1.69633e-06 Final line search alpha, max atom move = 1 1.69633e-06 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88546 | 0.88546 | 0.88546 | 0.0 | 87.78 Neigh | 0.013231 | 0.013231 | 0.013231 | 0.0 | 1.31 Comm | 0.026518 | 0.026518 | 0.026518 | 0.0 | 2.63 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.08 Other | | 0.08249 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24701 ave 24701 max 24701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24701 Ave neighs/atom = 212.94 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 : 181796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181796 -514.00607 -514.00607 -140.47725 -102.5723 -51.772258 -267.0872 -514.00607 0 181800 -514.00627 -514.00627 -272.19334 -135.87138 -563.88458 -116.82405 -514.00627 0 181900 -514.00668 -514.00668 -5.1662113 2.1059766 -11.948174 -5.6564367 -514.00668 0 182000 -514.00669 -514.00669 -2.8208385 -4.0451267 -5.9671415 1.5497526 -514.00669 0 182100 -514.00669 -514.00669 -0.028661193 -0.042517219 0.038588367 -0.082054726 -514.00669 0 182200 -514.00669 -514.00669 -0.0020334777 -0.0023346341 -0.0026665301 -0.0010992689 -514.00669 0 182300 -514.00669 -514.00669 -4.8760088e-07 -4.7010657e-07 -5.0674256e-07 -4.8595353e-07 -514.00669 0 182323 -514.00669 -514.00669 8.2534984e-06 1.9651248e-06 7.2736944e-05 -4.9941574e-05 -514.00669 0 Loop time of 0.641901 on 1 procs for 527 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.006071073 -514.006690592 -514.006690592 Force two-norm initial, final = 0.241331 7.05195e-08 Force max component initial, final = 0.212351 5.78157e-08 Final line search alpha, max atom move = 1 5.78157e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53856 | 0.53856 | 0.53856 | 0.0 | 83.90 Neigh | 0.033055 | 0.033055 | 0.033055 | 0.0 | 5.15 Comm | 0.018023 | 0.018023 | 0.018023 | 0.0 | 2.81 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.08 Other | | 0.05158 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24681 ave 24681 max 24681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24681 Ave neighs/atom = 212.767 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182323 -514.04858 -514.04858 -280.10171 -200.38215 -92.297267 -547.62571 -514.04858 0 182400 -514.05084 -514.05084 -10.754306 41.312865 22.463376 -96.039159 -514.05084 0 182500 -514.05095 -514.05095 3.8516246 8.3856995 9.8547842 -6.6856098 -514.05095 0 182600 -514.05096 -514.05096 0.50274851 2.475795 -0.26936931 -0.69818017 -514.05096 0 182700 -514.05096 -514.05096 1.2809901 0.1115238 1.3595414 2.3719051 -514.05096 0 182800 -514.05096 -514.05096 0.0033647915 0.00065099194 0.0065707051 0.0028726773 -514.05096 0 182881 -514.05096 -514.05096 -0.010614357 -0.010145669 -0.014030012 -0.0076673883 -514.05096 0 Loop time of 0.659336 on 1 procs for 558 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 = -514.048579921 -514.050957313 -514.050957313 Force two-norm initial, final = 0.489025 1.50661e-05 Force max component initial, final = 0.435281 1.11462e-05 Final line search alpha, max atom move = 1 1.11462e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54541 | 0.54541 | 0.54541 | 0.0 | 82.72 Neigh | 0.042946 | 0.042946 | 0.042946 | 0.0 | 6.51 Comm | 0.019801 | 0.019801 | 0.019801 | 0.0 | 3.00 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.08 Other | | 0.05057 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4771 ave 4771 max 4771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24700 ave 24700 max 24700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24700 Ave neighs/atom = 212.931 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182881 -514.11847 -514.11847 -390.81033 -240.30002 -128.22911 -803.90187 -514.11847 0 182900 -514.12204 -514.12204 101.34513 75.356844 73.124458 155.55409 -514.12204 0 183000 -514.12331 -514.12331 -1.1062702 3.1104744 -12.905077 6.475792 -514.12331 0 183100 -514.12332 -514.12332 1.2432665 1.2327764 1.4389651 1.058058 -514.12332 0 183200 -514.12332 -514.12332 0.9134231 -0.98086357 1.1732802 2.5478526 -514.12332 0 183300 -514.12332 -514.12332 -0.00055718071 -0.00048319545 -0.00062416188 -0.00056418481 -514.12332 0 183400 -514.12332 -514.12332 2.9637265e-06 -0.00010758299 9.2501996e-05 2.3972172e-05 -514.12332 0 183500 -514.12332 -514.12332 -2.4022824e-07 -2.9041837e-07 -2.3312337e-06 1.9009673e-06 -514.12332 0 183536 -514.12332 -514.12332 6.8961707e-09 -7.4413501e-10 2.728933e-08 -5.8566824e-09 -514.12332 0 Loop time of 0.784933 on 1 procs for 655 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 = -514.118466592 -514.123319592 -514.123319592 Force two-norm initial, final = 0.704159 2.61076e-11 Force max component initial, final = 0.638647 2.16649e-11 Final line search alpha, max atom move = 1 2.16649e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64911 | 0.64911 | 0.64911 | 0.0 | 82.70 Neigh | 0.048814 | 0.048814 | 0.048814 | 0.0 | 6.22 Comm | 0.023235 | 0.023235 | 0.023235 | 0.0 | 2.96 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.08 Other | | 0.06299 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24715 ave 24715 max 24715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24715 Ave neighs/atom = 213.06 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183536 -514.22036 -514.22036 -472.83248 -222.97863 -155.61121 -1039.9076 -514.22036 0 183600 -514.22754 -514.22754 -104.39014 18.332372 -268.99475 -62.508044 -514.22754 0 183700 -514.22789 -514.22789 7.8929798 22.903565 17.896431 -17.121057 -514.22789 0 183800 -514.2279 -514.2279 -0.92596717 1.3856255 -2.4691365 -1.6943905 -514.2279 0 183900 -514.22791 -514.22791 -0.0014537876 0.87151589 -0.15243335 -0.7234439 -514.22791 0 184000 -514.22791 -514.22791 -0.00033768755 -0.015058867 0.012042217 0.0020035869 -514.22791 0 184100 -514.22791 -514.22791 -4.4920971e-05 -5.6130209e-05 -4.2404401e-05 -3.6228303e-05 -514.22791 0 184200 -514.22791 -514.22791 -1.4587018e-07 1.6449677e-07 -2.6755471e-07 -3.345526e-07 -514.22791 0 184300 -514.22791 -514.22791 -5.6865664e-09 -1.2193771e-08 -2.9479477e-09 -1.9179804e-09 -514.22791 0 184336 -514.22791 -514.22791 -5.0396517e-08 -9.0194349e-08 4.2888244e-09 -6.5284027e-08 -514.22791 0 Loop time of 1.00943 on 1 procs for 800 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 = -514.220360202 -514.22790596 -514.22790596 Force two-norm initial, final = 0.892958 8.86047e-11 Force max component initial, final = 0.825543 7.15463e-11 Final line search alpha, max atom move = 1 7.15463e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82074 | 0.82074 | 0.82074 | 0.0 | 81.31 Neigh | 0.077423 | 0.077423 | 0.077423 | 0.0 | 7.67 Comm | 0.03044 | 0.03044 | 0.03044 | 0.0 | 3.02 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.08 Other | | 0.07985 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24727 ave 24727 max 24727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24727 Ave neighs/atom = 213.164 Neighbor list builds = 139 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184336 -514.35741 -514.35741 -532.4688 -171.46899 -173.03571 -1252.9017 -514.35741 0 184400 -514.3669 -514.3669 77.773236 98.986922 23.975151 110.35764 -514.3669 0 184500 -514.36732 -514.36732 -4.3350658 -14.0295 2.8254846 -1.8011816 -514.36732 0 184600 -514.36733 -514.36733 -10.667946 -14.688424 -8.5754505 -8.7399636 -514.36733 0 184700 -514.36733 -514.36733 0.040567053 0.11113909 -0.1817787 0.19234076 -514.36733 0 184800 -514.36733 -514.36733 -0.061638841 -0.094298327 0.020548905 -0.1111671 -514.36733 0 184887 -514.36733 -514.36733 0.0029445897 -0.0012679562 0.003186787 0.0069149384 -514.36733 0 Loop time of 0.704943 on 1 procs for 551 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 = -514.357406214 -514.367334294 -514.367334294 Force two-norm initial, final = 1.06064 1.83414e-05 Force max component initial, final = 0.993791 5.48422e-06 Final line search alpha, max atom move = 1 5.48422e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56649 | 0.56649 | 0.56649 | 0.0 | 80.36 Neigh | 0.06214 | 0.06214 | 0.06214 | 0.0 | 8.81 Comm | 0.021586 | 0.021586 | 0.021586 | 0.0 | 3.06 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.08 Other | | 0.05407 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24751 ave 24751 max 24751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24751 Ave neighs/atom = 213.371 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184887 -514.52943 -514.52943 -556.45386 -85.657147 -172.99388 -1410.7106 -514.52943 0 184900 -514.53704 -514.53704 -99.882846 28.160719 -909.90039 582.09113 -514.53704 0 185000 -514.54065 -514.54065 -8.0091614 -16.397375 36.877307 -44.507417 -514.54065 0 185100 -514.54069 -514.54069 -4.9088781 -4.5601094 -1.7062253 -8.4602996 -514.54069 0 185200 -514.54069 -514.54069 -0.81491664 0.80274396 -0.065897526 -3.1815963 -514.54069 0 185300 -514.5407 -514.5407 -0.8027752 -0.76870997 0.051486793 -1.6911024 -514.5407 0 185400 -514.5407 -514.5407 -0.39468353 -0.44056078 0.0070535186 -0.75054334 -514.5407 0 185500 -514.5407 -514.5407 -0.22372513 -0.1456273 0.35881213 -0.88436023 -514.5407 0 185600 -514.5407 -514.5407 -0.2545874 -0.034159684 -0.71303459 -0.016567918 -514.5407 0 185700 -514.5407 -514.5407 0.0067973798 0.0077751149 0.0052919148 0.0073251098 -514.5407 0 185800 -514.5407 -514.5407 -0.0010184949 -0.0013598286 -0.001101729 -0.00059392718 -514.5407 0 185900 -514.5407 -514.5407 1.9799359e-06 2.1791572e-06 2.2272159e-06 1.5334347e-06 -514.5407 0 186000 -514.5407 -514.5407 -7.0289282e-07 7.4474405e-08 -1.362224e-06 -8.2092884e-07 -514.5407 0 186100 -514.5407 -514.5407 -4.0474591e-08 -4.5093877e-08 -6.9527287e-08 -6.802608e-09 -514.5407 0 186120 -514.5407 -514.5407 -7.3631471e-09 1.5255892e-09 -1.8777617e-08 -4.837414e-09 -514.5407 0 Loop time of 1.41223 on 1 procs for 1233 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 = -514.52942776 -514.540695625 -514.540695625 Force two-norm initial, final = 1.18317 1.66515e-11 Force max component initial, final = 1.11796 1.48698e-11 Final line search alpha, max atom move = 1 1.48698e-11 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1919 | 1.1919 | 1.1919 | 0.0 | 84.40 Neigh | 0.064449 | 0.064449 | 0.064449 | 0.0 | 4.56 Comm | 0.040711 | 0.040711 | 0.040711 | 0.0 | 2.88 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.02 Modify | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 0.08 Other | | 0.1137 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 127 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186120 -514.73086 -514.73086 -540.54573 17.588514 -151.9389 -1487.2868 -514.73086 0 186200 -514.74176 -514.74176 -21.12419 -43.573881 -253.81118 234.01249 -514.74176 0 186300 -514.74208 -514.74208 0.33275648 -0.11401825 2.1038218 -0.99153415 -514.74208 0 186400 -514.74208 -514.74208 -3.8908168 -5.3802582 -0.10072946 -6.1914628 -514.74208 0 186500 -514.74208 -514.74208 0.0010505722 0.031768093 0.031588836 -0.060205212 -514.74208 0 186600 -514.74208 -514.74208 -6.0904988e-06 5.6823422e-05 -3.2872305e-05 -4.2222613e-05 -514.74208 0 186700 -514.74208 -514.74208 -7.6232581e-09 4.6462737e-07 -5.3150282e-07 4.4005673e-08 -514.74208 0 186800 -514.74208 -514.74208 6.0080648e-08 7.1422898e-08 8.6817795e-08 2.2001251e-08 -514.74208 0 186832 -514.74208 -514.74208 -3.8084787e-09 -2.991895e-09 -6.2899857e-09 -2.1435555e-09 -514.74208 0 Loop time of 0.843105 on 1 procs for 712 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 = -514.730856667 -514.742084234 -514.742084234 Force two-norm initial, final = 1.24243 7.95259e-12 Force max component initial, final = 1.17763 4.97723e-12 Final line search alpha, max atom move = 1 4.97723e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69667 | 0.69667 | 0.69667 | 0.0 | 82.63 Neigh | 0.054185 | 0.054185 | 0.054185 | 0.0 | 6.43 Comm | 0.024898 | 0.024898 | 0.024898 | 0.0 | 2.95 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.08 Other | | 0.06653 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24796 ave 24796 max 24796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24796 Ave neighs/atom = 213.759 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186832 -514.95098 -514.95098 -495.10319 103.21326 -113.42272 -1475.1001 -514.95098 0 186900 -514.96066 -514.96066 -24.709102 -17.093105 34.343146 -91.377349 -514.96066 0 187000 -514.96098 -514.96098 -3.4135977 7.968285 -19.176465 0.96738724 -514.96098 0 187100 -514.96099 -514.96099 -0.60920574 -2.8334857 -4.8172002 5.8230687 -514.96099 0 187200 -514.96099 -514.96099 0.5974542 0.66059126 0.89817145 0.23359988 -514.96099 0 187300 -514.961 -514.961 -0.10746809 -0.26024703 1.0825369 -1.1446941 -514.961 0 187400 -514.961 -514.961 0.23571175 0.56279199 -0.01403838 0.15838163 -514.961 0 187500 -514.961 -514.961 -0.018290867 -0.097617598 -0.12169324 0.16443824 -514.961 0 187600 -514.961 -514.961 0.04053594 0.0075128935 0.064444134 0.049650791 -514.961 0 187700 -514.961 -514.961 -0.0040814001 -0.0039469901 -0.0028276477 -0.0054695624 -514.961 0 187800 -514.961 -514.961 3.5102317e-06 -0.00010818859 -5.1097646e-05 0.00016981693 -514.961 0 187900 -514.961 -514.961 -2.8557174e-08 -8.2595859e-08 -1.4528464e-09 -1.622816e-09 -514.961 0 187984 -514.961 -514.961 4.7199726e-07 5.1183661e-07 5.1925849e-07 3.8489668e-07 -514.961 0 Loop time of 1.37961 on 1 procs for 1152 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 = -514.950976857 -514.960995245 -514.960995245 Force two-norm initial, final = 1.23275 6.57657e-10 Force max component initial, final = 1.1671 4.10628e-10 Final line search alpha, max atom move = 1 4.10628e-10 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1559 | 1.1559 | 1.1559 | 0.0 | 83.78 Neigh | 0.070373 | 0.070373 | 0.070373 | 0.0 | 5.10 Comm | 0.040508 | 0.040508 | 0.040508 | 0.0 | 2.94 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.08 Other | | 0.1115 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24815 ave 24815 max 24815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24815 Ave neighs/atom = 213.922 Neighbor list builds = 129 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187984 -515.17578 -515.17578 -428.11066 150.26838 -56.411463 -1378.1889 -515.17578 0 188000 -515.18221 -515.18221 -56.315635 145.37579 -238.48989 -75.832802 -515.18221 0 188100 -515.18385 -515.18385 10.556802 9.6832944 -8.7150442 30.702157 -515.18385 0 188200 -515.18386 -515.18386 -0.35432385 0.019204118 -0.45509587 -0.62707979 -515.18386 0 188300 -515.18386 -515.18386 0.47191297 0.37217657 0.27903627 0.76452608 -515.18386 0 188400 -515.18386 -515.18386 0.19102426 0.42457301 0.03922632 0.10927343 -515.18386 0 188500 -515.18386 -515.18386 -0.028813201 -0.060808647 -0.041374004 0.015743047 -515.18386 0 188600 -515.18386 -515.18386 8.6905867e-06 -2.428346e-06 2.8263191e-05 2.3691501e-07 -515.18386 0 188700 -515.18386 -515.18386 4.7502597e-08 5.2612886e-08 3.5225384e-08 5.4669522e-08 -515.18386 0 188800 -515.18386 -515.18386 3.8218424e-09 -8.9676712e-10 6.3374799e-09 6.0248144e-09 -515.18386 0 188803 -515.18386 -515.18386 1.1080843e-09 2.081103e-09 -7.5899517e-10 2.0021451e-09 -515.18386 0 Loop time of 0.971624 on 1 procs for 819 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 = -515.17578102 -515.183856369 -515.183856369 Force two-norm initial, final = 1.15426 3.96483e-12 Force max component initial, final = 1.08975 1.64443e-12 Final line search alpha, max atom move = 1 1.64443e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82275 | 0.82275 | 0.82275 | 0.0 | 84.68 Neigh | 0.042068 | 0.042068 | 0.042068 | 0.0 | 4.33 Comm | 0.027723 | 0.027723 | 0.027723 | 0.0 | 2.85 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.08 Other | | 0.07808 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24831 ave 24831 max 24831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24831 Ave neighs/atom = 214.06 Neighbor list builds = 85 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188803 -515.39017 -515.39017 -352.23601 144.33079 16.117339 -1217.1562 -515.39017 0 188900 -515.39605 -515.39605 29.063436 64.336617 2.6572959 20.196396 -515.39605 0 189000 -515.39609 -515.39609 6.0103404 19.313602 -4.4935134 3.2109331 -515.39609 0 189100 -515.39609 -515.39609 3.5138063 -0.10547695 4.4620822 6.1848137 -515.39609 0 189200 -515.39609 -515.39609 0.8794807 1.5324947 0.59711527 0.50883214 -515.39609 0 189300 -515.39609 -515.39609 -0.035821055 -0.082573236 -0.046921997 0.022032069 -515.39609 0 189400 -515.39609 -515.39609 -0.030446226 -0.0050667914 -0.1668293 0.080557411 -515.39609 0 189409 -515.39609 -515.39609 -0.0037112263 -0.03375578 -0.00085731884 0.02347942 -515.39609 0 Loop time of 0.742877 on 1 procs for 606 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 = -515.390174525 -515.396093242 -515.396093242 Force two-norm initial, final = 1.02097 8.14208e-05 Force max component initial, final = 0.961961 2.66641e-05 Final line search alpha, max atom move = 1 2.66641e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60561 | 0.60561 | 0.60561 | 0.0 | 81.52 Neigh | 0.054696 | 0.054696 | 0.054696 | 0.0 | 7.36 Comm | 0.022286 | 0.022286 | 0.022286 | 0.0 | 3.00 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.08 Other | | 0.05957 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189409 -515.58031 -515.58031 -278.47796 82.26275 98.807318 -1016.5039 -515.58031 0 189500 -515.58422 -515.58422 -0.33834229 -8.6102125 6.9157851 0.67940048 -515.58422 0 189600 -515.58424 -515.58424 -1.3474274 1.7375347 -5.9615362 0.1817193 -515.58424 0 189700 -515.58424 -515.58424 2.3443676 4.5871682 2.0971057 0.34882883 -515.58424 0 189800 -515.58424 -515.58424 0.18789441 0.14613032 0.26709651 0.15045639 -515.58424 0 189900 -515.58424 -515.58424 0.014368784 0.010217972 0.021231178 0.011657202 -515.58424 0 190000 -515.58424 -515.58424 0.00019116232 9.0732721e-05 0.00033981968 0.00014293455 -515.58424 0 190039 -515.58424 -515.58424 -1.0962012e-05 -1.4399409e-05 -5.7123455e-06 -1.2774282e-05 -515.58424 0 Loop time of 0.754759 on 1 procs for 630 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 = -515.580310729 -515.584238829 -515.584238829 Force two-norm initial, final = 0.854255 1.6029e-08 Force max component initial, final = 0.803103 1.13721e-08 Final line search alpha, max atom move = 1 1.13721e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63492 | 0.63492 | 0.63492 | 0.0 | 84.12 Neigh | 0.034518 | 0.034518 | 0.034518 | 0.0 | 4.57 Comm | 0.022994 | 0.022994 | 0.022994 | 0.0 | 3.05 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.09 Other | | 0.06151 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24861 ave 24861 max 24861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24861 Ave neighs/atom = 214.319 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190039 -515.73522 -515.73522 -209.71272 -24.929289 187.70786 -791.91672 -515.73522 0 190100 -515.73742 -515.73742 -47.899036 11.321345 -66.24527 -88.773184 -515.73742 0 190200 -515.73751 -515.73751 -13.484271 -10.841845 -5.7038967 -23.907072 -515.73751 0 190300 -515.73751 -515.73751 0.25055053 -1.6366321 0.10432326 2.2839604 -515.73751 0 190400 -515.73751 -515.73751 -1.7770031 -2.8822159 2.1801236 -4.6289171 -515.73751 0 190500 -515.73751 -515.73751 -0.022542033 0.22810171 0.26624102 -0.56196883 -515.73751 0 190600 -515.73751 -515.73751 -0.35404402 -0.0016639731 -0.2834335 -0.7770346 -515.73751 0 190700 -515.73751 -515.73751 -0.0030475579 -0.07207507 -0.049997756 0.11293015 -515.73751 0 190800 -515.73751 -515.73751 0.00041796752 0.0035978943 0.007775269 -0.010119261 -515.73751 0 190900 -515.73751 -515.73751 4.524778e-06 1.7744746e-06 -3.6853587e-06 1.5485218e-05 -515.73751 0 190902 -515.73751 -515.73751 2.7268289e-06 -5.9304599e-05 5.2968964e-05 1.4516122e-05 -515.73751 0 Loop time of 1.01021 on 1 procs for 863 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 = -515.735216422 -515.737512549 -515.737512549 Force two-norm initial, final = 0.678101 6.40799e-08 Force max component initial, final = 0.625516 4.68328e-08 Final line search alpha, max atom move = 1 4.68328e-08 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83893 | 0.83893 | 0.83893 | 0.0 | 83.05 Neigh | 0.05966 | 0.05966 | 0.05966 | 0.0 | 5.91 Comm | 0.029948 | 0.029948 | 0.029948 | 0.0 | 2.96 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.08 Other | | 0.08072 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24881 ave 24881 max 24881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24881 Ave neighs/atom = 214.491 Neighbor list builds = 118 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190902 -515.84772 -515.84772 -147.67382 -160.03397 275.53508 -558.52257 -515.84772 0 191000 -515.84884 -515.84884 4.4221348 5.7558982 13.108376 -5.59787 -515.84884 0 191100 -515.84884 -515.84884 -0.046262765 0.11004701 -0.25305752 0.0042222081 -515.84884 0 191200 -515.84884 -515.84884 -0.0049475149 -0.030216552 -0.083870607 0.099244615 -515.84884 0 191300 -515.84884 -515.84884 0.0035816238 -0.022070136 -0.0022419672 0.035056974 -515.84884 0 191400 -515.84884 -515.84884 6.6213189e-06 6.176859e-06 5.2650742e-06 8.4220236e-06 -515.84884 0 191423 -515.84884 -515.84884 -5.7962107e-05 -5.8968978e-05 -5.3213801e-05 -6.1703544e-05 -515.84884 0 Loop time of 0.62276 on 1 procs for 521 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 = -515.847719105 -515.848843431 -515.848843431 Force two-norm initial, final = 0.530324 7.99072e-08 Force max component initial, final = 0.441093 4.87352e-08 Final line search alpha, max atom move = 1 4.87352e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52379 | 0.52379 | 0.52379 | 0.0 | 84.11 Neigh | 0.028347 | 0.028347 | 0.028347 | 0.0 | 4.55 Comm | 0.018356 | 0.018356 | 0.018356 | 0.0 | 2.95 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.09 Other | | 0.05164 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191423 -515.9149 -515.9149 -93.92739 -303.15416 352.78573 -331.41374 -515.9149 0 191500 -515.91531 -515.91531 -14.149422 -23.779217 1.9102073 -20.579258 -515.91531 0 191600 -515.91532 -515.91532 -1.6346262 -3.2491137 -0.29185062 -1.3629141 -515.91532 0 191700 -515.91532 -515.91532 -1.5990767 -0.16497022 -2.2171799 -2.4150799 -515.91532 0 191800 -515.91532 -515.91532 1.5796139 3.3978064 0.62283002 0.71820532 -515.91532 0 191900 -515.91532 -515.91532 -0.28250501 -0.308522 -0.3518968 -0.18709622 -515.91532 0 191929 -515.91532 -515.91532 0.091045214 0.19469574 0.049866868 0.028573034 -515.91532 0 Loop time of 0.610977 on 1 procs for 506 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 = -515.91489794 -515.915321559 -515.915321559 Force two-norm initial, final = 0.460145 0.000176728 Force max component initial, final = 0.278584 0.000153755 Final line search alpha, max atom move = 1 0.000153755 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50807 | 0.50807 | 0.50807 | 0.0 | 83.16 Neigh | 0.036245 | 0.036245 | 0.036245 | 0.0 | 5.93 Comm | 0.017671 | 0.017671 | 0.017671 | 0.0 | 2.89 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.08 Other | | 0.04841 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191929 -515.938 -515.938 -47.423707 -431.97153 412.85064 -123.15024 -515.938 0 192000 -515.93812 -515.93812 -4.3892477 -3.4769525 -12.135567 2.4447762 -515.93812 0 192100 -515.93812 -515.93812 0.012307448 -0.34977817 0.71676079 -0.33006027 -515.93812 0 192200 -515.93812 -515.93812 -0.11797775 -0.16453284 -0.11990882 -0.069491582 -515.93812 0 192300 -515.93812 -515.93812 0.0071811544 0.0067293908 0.0072425963 0.007571476 -515.93812 0 192318 -515.93812 -515.93812 -0.0005467712 -0.042781975 0.038628126 0.0025135357 -515.93812 0 Loop time of 0.439208 on 1 procs for 389 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 = -515.937996758 -515.938122638 -515.938122638 Force two-norm initial, final = 0.483015 4.58127e-05 Force max component initial, final = 0.341094 3.37875e-05 Final line search alpha, max atom move = 1 3.37875e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38447 | 0.38447 | 0.38447 | 0.0 | 87.54 Neigh | 0.0044205 | 0.0044205 | 0.0044205 | 0.0 | 1.01 Comm | 0.011908 | 0.011908 | 0.011908 | 0.0 | 2.71 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.09 Other | | 0.03794 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192318 -515.92189 -515.92189 -6.6170338 -527.66542 450.93619 56.878125 -515.92189 0 192400 -515.92201 -515.92201 -1.126173 -2.5340589 -1.2492801 0.40481986 -515.92201 0 192500 -515.92201 -515.92201 -0.2851667 -0.64102019 0.078532383 -0.29301228 -515.92201 0 192600 -515.92201 -515.92201 -0.038157534 -0.023694304 0.0032328472 -0.094011146 -515.92201 0 192700 -515.92201 -515.92201 -0.0097266 -0.015176048 -0.0092712016 -0.0047325507 -515.92201 0 192728 -515.92201 -515.92201 0.0003477036 7.0187883e-05 0.00051698956 0.00045593336 -515.92201 0 Loop time of 0.476335 on 1 procs for 410 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 = -515.921887917 -515.922005224 -515.922005224 Force two-norm initial, final = 0.550398 2.01012e-06 Force max component initial, final = 0.416644 5.20589e-07 Final line search alpha, max atom move = 1 5.20589e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41689 | 0.41689 | 0.41689 | 0.0 | 87.52 Neigh | 0.0051267 | 0.0051267 | 0.0051267 | 0.0 | 1.08 Comm | 0.012834 | 0.012834 | 0.012834 | 0.0 | 2.69 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.09 Other | | 0.04096 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 192728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192728 -515.86171 -515.86171 71.615304 22.942787 -90.129702 282.03283 -515.86171 0 192800 -515.86199 -515.86199 -15.615118 -5.8150012 -7.0801286 -33.950223 -515.86199 0 192900 -515.862 -515.862 1.1543546 0.35509828 0.91447682 2.1934887 -515.862 0 193000 -515.862 -515.862 0.1690533 -0.13064043 0.085479401 0.55232094 -515.862 0 193100 -515.862 -515.862 0.076133451 0.30056939 -0.08249654 0.010327504 -515.862 0 193110 -515.862 -515.862 -0.006455246 -0.10281235 0.064858954 0.018587663 -515.862 0 Loop time of 0.451118 on 1 procs for 382 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 = -515.861706984 -515.861996078 -515.861996078 Force two-norm initial, final = 0.247809 9.96863e-05 Force max component initial, final = 0.222693 8.11842e-05 Final line search alpha, max atom move = 1 8.11842e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38073 | 0.38073 | 0.38073 | 0.0 | 84.40 Neigh | 0.020355 | 0.020355 | 0.020355 | 0.0 | 4.51 Comm | 0.01319 | 0.01319 | 0.01319 | 0.0 | 2.92 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.08 Other | | 0.03637 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24881 ave 24881 max 24881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24881 Ave neighs/atom = 214.491 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 : 193110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193110 -515.80266 -515.80266 35.87954 -564.68208 419.53552 252.78518 -515.80266 0 193200 -515.80302 -515.80302 -1.5773609 0.25273278 -2.3020604 -2.6827549 -515.80302 0 193300 -515.80302 -515.80302 -0.11900789 -0.13713217 0.6203507 -0.84024219 -515.80302 0 193400 -515.80302 -515.80302 0.62243925 0.78529779 0.96588883 0.11613115 -515.80302 0 193500 -515.80302 -515.80302 -0.17004256 0.18598523 -0.38053612 -0.3155768 -515.80302 0 193600 -515.80302 -515.80302 0.0035683662 0.0040353737 0.0031459782 0.0035237468 -515.80302 0 193700 -515.80302 -515.80302 9.5724906e-07 -1.1386092e-05 1.6556174e-05 -2.2983355e-06 -515.80302 0 193788 -515.80302 -515.80302 1.7331387e-07 3.5284656e-07 7.9203183e-07 -6.2493679e-07 -515.80302 0 Loop time of 0.751581 on 1 procs for 678 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 = -515.802664605 -515.803019129 -515.803019129 Force two-norm initial, final = 0.595277 8.70841e-10 Force max component initial, final = 0.445893 6.25303e-10 Final line search alpha, max atom move = 1 6.25303e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65166 | 0.65166 | 0.65166 | 0.0 | 86.71 Neigh | 0.0166 | 0.0166 | 0.0166 | 0.0 | 2.21 Comm | 0.020618 | 0.020618 | 0.020618 | 0.0 | 2.74 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.09 Other | | 0.06193 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24869 ave 24869 max 24869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24869 Ave neighs/atom = 214.388 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 : 193788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193788 -515.72288 -515.72288 75.115703 -554.36626 412.64175 367.07162 -515.72288 0 193800 -515.72339 -515.72339 -12.060401 48.718854 -54.658035 -30.242021 -515.72339 0 193900 -515.72348 -515.72348 -3.9844715 -6.1033402 -4.3315749 -1.5184994 -515.72348 0 194000 -515.72349 -515.72349 0.41625431 -0.72644967 1.7738195 0.2013931 -515.72349 0 194100 -515.72349 -515.72349 0.64297058 0.4696698 1.0440351 0.41520685 -515.72349 0 194200 -515.72349 -515.72349 -0.0002880722 -0.0044784411 0.0040809105 -0.00046668602 -515.72349 0 194300 -515.72349 -515.72349 -9.3740351e-07 1.3737668e-05 -1.6339614e-05 -2.102645e-07 -515.72349 0 194400 -515.72349 -515.72349 -3.9315881e-08 -1.8612134e-08 -7.2248321e-09 -9.2110677e-08 -515.72349 0 194401 -515.72349 -515.72349 5.5464079e-09 -1.0578854e-08 -1.5343378e-09 2.8752415e-08 -515.72349 0 Loop time of 0.725926 on 1 procs for 613 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 = -515.722883278 -515.723485236 -515.723485236 Force two-norm initial, final = 0.627035 4.63868e-11 Force max component initial, final = 0.437759 2.27028e-11 Final line search alpha, max atom move = 1 2.27028e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62089 | 0.62089 | 0.62089 | 0.0 | 85.53 Neigh | 0.023876 | 0.023876 | 0.023876 | 0.0 | 3.29 Comm | 0.0201 | 0.0201 | 0.0201 | 0.0 | 2.77 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.08 Other | | 0.0603 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24854 ave 24854 max 24854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24854 Ave neighs/atom = 214.259 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194401 -515.6328 -515.6328 115.91495 -489.2604 384.79542 452.20982 -515.6328 0 194500 -515.63361 -515.63361 -12.160327 -31.401157 -16.049011 10.969187 -515.63361 0 194600 -515.63361 -515.63361 2.7100383 1.1606643 2.2756482 4.6938025 -515.63361 0 194700 -515.63361 -515.63361 0.54970377 -0.010204802 0.90982415 0.74949197 -515.63361 0 194800 -515.63361 -515.63361 -0.13044556 -0.01419802 0.1419539 -0.51909256 -515.63361 0 194900 -515.63361 -515.63361 -6.5082392e-05 -0.00060042158 0.00087000995 -0.00046483555 -515.63361 0 195000 -515.63361 -515.63361 -8.9155916e-07 4.0298904e-08 8.3803743e-08 -2.7987801e-06 -515.63361 0 195100 -515.63361 -515.63361 -1.1674186e-09 -4.5734025e-09 -1.5695265e-08 1.6766412e-08 -515.63361 0 195119 -515.63361 -515.63361 1.7996975e-07 1.7284356e-07 1.7318532e-07 1.9388036e-07 -515.63361 0 Loop time of 0.844685 on 1 procs for 718 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 = -515.632804538 -515.633612996 -515.633612996 Force two-norm initial, final = 0.620208 2.46776e-10 Force max component initial, final = 0.38637 1.53096e-10 Final line search alpha, max atom move = 1 1.53096e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71667 | 0.71667 | 0.71667 | 0.0 | 84.85 Neigh | 0.034214 | 0.034214 | 0.034214 | 0.0 | 4.05 Comm | 0.023695 | 0.023695 | 0.023695 | 0.0 | 2.81 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.09 Other | | 0.0692 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24858 ave 24858 max 24858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24858 Ave neighs/atom = 214.293 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195119 -515.5424 -515.5424 155.26522 -379.5455 338.81696 506.52419 -515.5424 0 195200 -515.5433 -515.5433 -16.528704 -33.611197 -3.1253578 -12.849558 -515.5433 0 195300 -515.54332 -515.54332 -0.52439581 -0.26004066 -1.9873045 0.6741577 -515.54332 0 195400 -515.54332 -515.54332 0.11846447 0.30895516 -0.020997017 0.067435255 -515.54332 0 195500 -515.54332 -515.54332 9.233255e-05 -0.00018803917 -0.00071303658 0.0011780734 -515.54332 0 195540 -515.54332 -515.54332 -8.7954735e-06 0.00024930512 0.00022042771 -0.00049611925 -515.54332 0 Loop time of 0.48794 on 1 procs for 421 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 = -515.542400121 -515.543317873 -515.543317873 Force two-norm initial, final = 0.581857 9.76732e-07 Force max component initial, final = 0.400039 3.91797e-07 Final line search alpha, max atom move = 1 3.91797e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41498 | 0.41498 | 0.41498 | 0.0 | 85.05 Neigh | 0.019046 | 0.019046 | 0.019046 | 0.0 | 3.90 Comm | 0.013986 | 0.013986 | 0.013986 | 0.0 | 2.87 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.09 Other | | 0.03942 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24865 ave 24865 max 24865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24865 Ave neighs/atom = 214.353 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 : 195540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195540 -515.46036 -515.46036 183.54803 -248.92197 278.46909 521.09697 -515.46036 0 195600 -515.46123 -515.46123 -22.523489 -23.609036 -57.26048 13.299048 -515.46123 0 195700 -515.46125 -515.46125 2.2407281 3.6043749 0.79878826 2.319021 -515.46125 0 195800 -515.46125 -515.46125 0.9561449 1.6636191 0.28393509 0.92088052 -515.46125 0 195900 -515.46125 -515.46125 0.0008066148 -0.0056664036 -0.029695925 0.037782173 -515.46125 0 195930 -515.46125 -515.46125 -0.0028578028 -0.0017144658 -0.0040685493 -0.0027903932 -515.46125 0 Loop time of 0.463752 on 1 procs for 390 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 = -515.46035891 -515.461246888 -515.461246888 Force two-norm initial, final = 0.521497 1.61844e-05 Force max component initial, final = 0.411598 4.45441e-06 Final line search alpha, max atom move = 1 4.45441e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39299 | 0.39299 | 0.39299 | 0.0 | 84.74 Neigh | 0.020064 | 0.020064 | 0.020064 | 0.0 | 4.33 Comm | 0.013554 | 0.013554 | 0.013554 | 0.0 | 2.92 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.08 Other | | 0.03667 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24857 ave 24857 max 24857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24857 Ave neighs/atom = 214.284 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 : 195930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195930 -515.39343 -515.39343 187.33704 -134.97624 207.58987 489.39747 -515.39343 0 196000 -515.39413 -515.39413 0.044530647 8.6619755 3.2037413 -11.732125 -515.39413 0 196100 -515.39414 -515.39414 -1.1771365 -1.0002381 -3.1523774 0.62120592 -515.39414 0 196200 -515.39414 -515.39414 -0.22916128 -1.1067169 0.64053144 -0.22129836 -515.39414 0 196300 -515.39414 -515.39414 -0.035056811 -0.10767125 -0.049380786 0.051881607 -515.39414 0 196400 -515.39414 -515.39414 -8.4633614e-06 5.0769108e-05 -6.502299e-05 -1.1136203e-05 -515.39414 0 196500 -515.39414 -515.39414 -2.2803059e-09 -1.9082836e-08 1.0225082e-08 2.0168371e-09 -515.39414 0 196594 -515.39414 -515.39414 -4.9776086e-09 -1.1745349e-08 1.5077052e-09 -4.6951821e-09 -515.39414 0 Loop time of 0.799189 on 1 procs for 664 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 = -515.393429561 -515.394140473 -515.394140473 Force two-norm initial, final = 0.446098 2.04828e-11 Force max component initial, final = 0.386616 9.28054e-12 Final line search alpha, max atom move = 1 9.28054e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68708 | 0.68708 | 0.68708 | 0.0 | 85.97 Neigh | 0.024398 | 0.024398 | 0.024398 | 0.0 | 3.05 Comm | 0.021849 | 0.021849 | 0.021849 | 0.0 | 2.73 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.08 Other | | 0.06509 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24853 ave 24853 max 24853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24853 Ave neighs/atom = 214.25 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196594 -515.34621 -515.34621 164.36941 -53.478136 130.45921 416.12717 -515.34621 0 196600 -515.34646 -515.34646 -2.8313051 3.3054219 6.0700447 -17.869382 -515.34646 0 196700 -515.34665 -515.34665 -3.0713499 -3.4169939 -3.7811757 -2.01588 -515.34665 0 196800 -515.34665 -515.34665 -0.0095248039 0.82043798 -1.5404049 0.69139246 -515.34665 0 196880 -515.34665 -515.34665 0.0084128935 -0.018417242 -0.034453571 0.078109493 -515.34665 0 Loop time of 0.356512 on 1 procs for 286 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 = -515.346208923 -515.346654847 -515.346654847 Force two-norm initial, final = 0.355718 7.03669e-05 Force max component initial, final = 0.328782 6.1713e-05 Final line search alpha, max atom move = 1 6.1713e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29567 | 0.29567 | 0.29567 | 0.0 | 82.93 Neigh | 0.02298 | 0.02298 | 0.02298 | 0.0 | 6.45 Comm | 0.010125 | 0.010125 | 0.010125 | 0.0 | 2.84 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.08 Other | | 0.02739 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24844 ave 24844 max 24844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24844 Ave neighs/atom = 214.172 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 : 196880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196880 -515.32122 -515.32122 115.10457 -11.66954 49.631464 307.35178 -515.32122 0 196900 -515.32138 -515.32138 -6.6754417 -48.396577 4.1349838 24.235268 -515.32138 0 197000 -515.32141 -515.32141 1.6669549 -0.60095519 2.2465798 3.3552401 -515.32141 0 197100 -515.32141 -515.32141 -0.020231546 -0.052448882 0.054360437 -0.062606194 -515.32141 0 197123 -515.32141 -515.32141 -0.12061633 -0.082685447 -0.10653314 -0.1726304 -515.32141 0 Loop time of 0.280079 on 1 procs for 243 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 = -515.321219422 -515.321408621 -515.321408621 Force two-norm initial, final = 0.249892 0.000177653 Force max component initial, final = 0.242871 0.00013641 Final line search alpha, max atom move = 1 0.00013641 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23667 | 0.23667 | 0.23667 | 0.0 | 84.50 Neigh | 0.013849 | 0.013849 | 0.013849 | 0.0 | 4.94 Comm | 0.0078263 | 0.0078263 | 0.0078263 | 0.0 | 2.79 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.08 Other | | 0.02144 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776 ave 4776 max 4776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 214.207 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 : 197123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197123 -515.31927 -515.31927 48.558908 4.3693434 -31.618637 172.92602 -515.31927 0 197200 -515.31931 -515.31931 5.4478403 5.7814411 9.2934904 1.2685892 -515.31931 0 197300 -515.31931 -515.31931 3.2325244 4.4277122 4.1442358 1.1256252 -515.31931 0 197400 -515.31931 -515.31931 2.3945434 3.0906283 2.5346308 1.558371 -515.31931 0 197500 -515.31932 -515.31932 -2.379818 -1.1232315 -3.7022719 -2.3139505 -515.31932 0 197600 -515.31932 -515.31932 0.029365507 0.026248003 0.015393539 0.04645498 -515.31932 0 197678 -515.31932 -515.31932 0.00092372098 -0.00045807567 0.00084643334 0.0023828053 -515.31932 0 Loop time of 0.624231 on 1 procs for 555 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 = -515.319271243 -515.319315937 -515.319315937 Force two-norm initial, final = 0.14041 2.07823e-06 Force max component initial, final = 0.136659 1.88302e-06 Final line search alpha, max atom move = 1 1.88302e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54856 | 0.54856 | 0.54856 | 0.0 | 87.88 Neigh | 0.0076923 | 0.0076923 | 0.0076923 | 0.0 | 1.23 Comm | 0.016198 | 0.016198 | 0.016198 | 0.0 | 2.59 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.08 Other | | 0.05116 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 214.207 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 : 197678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197678 -515.33976 -515.33976 -16.572324 27.790311 -108.98208 31.4748 -515.33976 0 197700 -515.33982 -515.33982 0.18913458 0.58919743 2.7884579 -2.8102516 -515.33982 0 197800 -515.33982 -515.33982 0.17058563 1.4215912 -0.32070904 -0.58912523 -515.33982 0 197900 -515.33982 -515.33982 0.60376257 1.3857355 -0.0080179017 0.43357016 -515.33982 0 198000 -515.33982 -515.33982 0.030396091 0.23903558 0.31428401 -0.46213132 -515.33982 0 198100 -515.33982 -515.33982 0.011460085 0.012327721 0.012640345 0.0094121889 -515.33982 0 198200 -515.33982 -515.33982 6.2640767e-07 2.7437574e-07 4.5003571e-07 1.1548116e-06 -515.33982 0 198271 -515.33982 -515.33982 3.5769013e-08 1.6388779e-08 5.2639019e-08 3.827924e-08 -515.33982 0 Loop time of 0.67044 on 1 procs for 593 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 = -515.339756063 -515.339823315 -515.339823315 Force two-norm initial, final = 0.103533 6.31016e-11 Force max component initial, final = 0.0861292 4.16018e-11 Final line search alpha, max atom move = 1 4.16018e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58905 | 0.58905 | 0.58905 | 0.0 | 87.86 Neigh | 0.009743 | 0.009743 | 0.009743 | 0.0 | 1.45 Comm | 0.017777 | 0.017777 | 0.017777 | 0.0 | 2.65 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.09 Other | | 0.05317 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24852 ave 24852 max 24852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24852 Ave neighs/atom = 214.241 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 : 198271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198271 -515.38077 -515.38077 -66.167514 81.337252 -180.57111 -99.268687 -515.38077 0 198300 -515.38099 -515.38099 5.901093 43.453986 -21.335509 -4.4151983 -515.38099 0 198400 -515.381 -515.381 -0.79886828 -0.25456133 -1.5213105 -0.62073306 -515.381 0 198500 -515.381 -515.381 -0.081389748 -0.034113655 -0.14018879 -0.0698668 -515.381 0 198600 -515.381 -515.381 0.0019018814 0.004081451 0.13805963 -0.13643544 -515.381 0 198653 -515.381 -515.381 0.00057610103 -0.0002359497 7.7725323e-05 0.0018865275 -515.381 0 Loop time of 0.439277 on 1 procs for 382 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 = -515.380770005 -515.380997411 -515.380997411 Force two-norm initial, final = 0.191964 7.05861e-06 Force max component initial, final = 0.142704 1.49376e-06 Final line search alpha, max atom move = 1 1.49376e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38912 | 0.38912 | 0.38912 | 0.0 | 88.58 Neigh | 0.0023386 | 0.0023386 | 0.0023386 | 0.0 | 0.53 Comm | 0.011825 | 0.011825 | 0.011825 | 0.0 | 2.69 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.09 Other | | 0.03553 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24888 ave 24888 max 24888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24888 Ave neighs/atom = 214.552 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 : 198653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198653 -515.43892 -515.43892 -96.638864 165.59852 -246.34618 -209.16892 -515.43892 0 198700 -515.43934 -515.43934 10.631701 19.946441 15.305298 -3.3566353 -515.43934 0 198800 -515.43936 -515.43936 2.5979343 3.5045682 0.80500957 3.4842252 -515.43936 0 198900 -515.43936 -515.43936 -0.85996968 0.16637959 0.27156289 -3.0178515 -515.43936 0 199000 -515.43936 -515.43936 -0.20386285 -0.92572409 -0.37326019 0.68739572 -515.43936 0 199100 -515.43936 -515.43936 0.00020492435 -0.00022103664 0.024801906 -0.023966096 -515.43936 0 199200 -515.43936 -515.43936 4.843408e-05 -0.00030185801 4.0072284e-05 0.00040708797 -515.43936 0 199300 -515.43936 -515.43936 4.5779697e-07 4.0908986e-07 5.1033787e-07 4.5396318e-07 -515.43936 0 199392 -515.43936 -515.43936 -8.7522424e-09 -1.0356189e-08 -1.0052252e-08 -5.8482852e-09 -515.43936 0 Loop time of 0.854949 on 1 procs for 739 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 = -515.438915064 -515.439357018 -515.439357018 Force two-norm initial, final = 0.30485 1.72145e-11 Force max component initial, final = 0.194673 8.18253e-12 Final line search alpha, max atom move = 1 8.18253e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74179 | 0.74179 | 0.74179 | 0.0 | 86.76 Neigh | 0.020883 | 0.020883 | 0.020883 | 0.0 | 2.44 Comm | 0.022853 | 0.022853 | 0.022853 | 0.0 | 2.67 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.08 Other | | 0.06859 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199392 -515.50913 -515.50913 -106.85697 273.07966 -304.51323 -289.13734 -515.50913 0 199400 -515.5096 -515.5096 -5.1331591 27.930849 -166.65269 123.32236 -515.5096 0 199500 -515.50975 -515.50975 1.7133227 4.0139118 1.2322925 -0.10623612 -515.50975 0 199600 -515.50975 -515.50975 0.023392854 -0.29344626 0.11998938 0.24363545 -515.50975 0 199700 -515.50975 -515.50975 -0.046751827 -0.0028095518 -0.11183727 -0.025608659 -515.50975 0 199751 -515.50975 -515.50975 -0.011004677 -0.047946792 0.022954351 -0.0080215903 -515.50975 0 Loop time of 0.453279 on 1 procs for 359 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 = -515.509134583 -515.509751424 -515.509751424 Force two-norm initial, final = 0.412511 4.99673e-05 Force max component initial, final = 0.240617 3.78772e-05 Final line search alpha, max atom move = 1 3.78772e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37405 | 0.37405 | 0.37405 | 0.0 | 82.52 Neigh | 0.031528 | 0.031528 | 0.031528 | 0.0 | 6.96 Comm | 0.012933 | 0.012933 | 0.012933 | 0.0 | 2.85 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.07 Other | | 0.03436 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24914 ave 24914 max 24914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24914 Ave neighs/atom = 214.776 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199751 -515.58455 -515.58455 -101.85595 377.23617 -352.11675 -330.68726 -515.58455 0 199800 -515.58519 -515.58519 -21.938871 -12.51562 -63.029893 9.7289021 -515.58519 0 199900 -515.58523 -515.58523 0.11186967 0.53238735 -0.037367491 -0.15941085 -515.58523 0 200000 -515.58523 -515.58523 -0.64065569 -0.91887555 -0.68844683 -0.3146447 -515.58523 0 200059 -515.58523 -515.58523 -0.12260514 -0.11826915 -0.11316437 -0.13638191 -515.58523 0 Loop time of 0.38675 on 1 procs for 308 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 = -515.584550515 -515.585232339 -515.585232339 Force two-norm initial, final = 0.498307 0.000200091 Force max component initial, final = 0.298049 0.000107758 Final line search alpha, max atom move = 1 0.000107758 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31831 | 0.31831 | 0.31831 | 0.0 | 82.30 Neigh | 0.027309 | 0.027309 | 0.027309 | 0.0 | 7.06 Comm | 0.011154 | 0.011154 | 0.011154 | 0.0 | 2.88 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.09 Other | | 0.02958 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24930 ave 24930 max 24930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24930 Ave neighs/atom = 214.914 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200059 -515.65661 -515.65661 -83.441687 461.47477 -385.50311 -326.29672 -515.65661 0 200100 -515.65719 -515.65719 7.738608 11.00142 21.522634 -9.3082301 -515.65719 0 200200 -515.65721 -515.65721 -0.16413896 -0.82280603 1.3842034 -1.0538143 -515.65721 0 200300 -515.65721 -515.65721 0.36942212 0.58554739 0.51041783 0.012301133 -515.65721 0 200400 -515.65721 -515.65721 0.49353087 0.64145781 0.51782236 0.32131245 -515.65721 0 200500 -515.65721 -515.65721 -0.0032927516 -0.00022703726 -0.0027325361 -0.0069186814 -515.65721 0 200600 -515.65721 -515.65721 -1.9767266e-06 -1.2756436e-06 -9.3461758e-07 -3.7199185e-06 -515.65721 0 200700 -515.65721 -515.65721 1.7778515e-07 1.3128714e-07 2.6873153e-07 1.333368e-07 -515.65721 0 200726 -515.65721 -515.65721 3.9078448e-09 -2.9451666e-09 4.9001546e-09 9.7685464e-09 -515.65721 0 Loop time of 0.810785 on 1 procs for 667 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 = -515.65660665 -515.657212027 -515.657212027 Force two-norm initial, final = 0.550747 1.15488e-11 Force max component initial, final = 0.364567 7.71762e-12 Final line search alpha, max atom move = 1 7.71762e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69388 | 0.69388 | 0.69388 | 0.0 | 85.58 Neigh | 0.029228 | 0.029228 | 0.029228 | 0.0 | 3.60 Comm | 0.0225 | 0.0225 | 0.0225 | 0.0 | 2.78 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.08 Other | | 0.06437 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24914 ave 24914 max 24914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24914 Ave neighs/atom = 214.776 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 : 200726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200726 -515.71569 -515.71569 -53.945743 511.73847 -400.68264 -272.89307 -515.71569 0 200800 -515.7161 -515.7161 -8.6765611 -12.269643 -3.2916707 -10.46837 -515.7161 0 200900 -515.7161 -515.7161 -1.1787907 -1.2439828 1.2622019 -3.5545913 -515.7161 0 201000 -515.7161 -515.7161 -0.56667734 1.2366885 -1.7591377 -1.1775829 -515.7161 0 201100 -515.7161 -515.7161 -0.29516774 -0.46273468 -0.12090992 -0.30185863 -515.7161 0 201200 -515.7161 -515.7161 -0.028514183 -0.022593429 -0.032846815 -0.030102306 -515.7161 0 201300 -515.7161 -515.7161 -0.0011027016 -0.0015238457 -0.00072433879 -0.0010599203 -515.7161 0 201400 -515.7161 -515.7161 -9.4861832e-06 5.5720569e-06 -6.6547897e-05 3.251729e-05 -515.7161 0 201500 -515.7161 -515.7161 -1.4734617e-08 -1.9436705e-08 -8.7785128e-08 6.3017982e-08 -515.7161 0 201541 -515.7161 -515.7161 1.4083277e-08 1.3533093e-08 7.4729517e-09 2.1243788e-08 -515.7161 0 Loop time of 0.976645 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 = -515.715688198 -515.716104081 -515.716104081 Force two-norm initial, final = 0.562755 3.26422e-11 Force max component initial, final = 0.40424 1.67822e-11 Final line search alpha, max atom move = 1 1.67822e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85093 | 0.85093 | 0.85093 | 0.0 | 87.13 Neigh | 0.018578 | 0.018578 | 0.018578 | 0.0 | 1.90 Comm | 0.026686 | 0.026686 | 0.026686 | 0.0 | 2.73 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.09 Other | | 0.0794 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24927 ave 24927 max 24927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24927 Ave neighs/atom = 214.888 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 : 201541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201541 -515.75207 -515.75207 -17.673759 516.24373 -395.53198 -173.73302 -515.75207 0 201600 -515.75226 -515.75226 -3.9397807 2.3138127 -8.892036 -5.241119 -515.75226 0 201700 -515.75226 -515.75226 -4.5740369 -4.1985208 -5.4010713 -4.1225186 -515.75226 0 201800 -515.75226 -515.75226 -1.0541891 -0.95231632 -0.075963177 -2.1342878 -515.75226 0 201900 -515.75227 -515.75227 0.75597001 0.61128517 1.6413051 0.015319782 -515.75227 0 202000 -515.75227 -515.75227 -0.0016609257 0.0054141696 -0.036808081 0.026411134 -515.75227 0 202100 -515.75227 -515.75227 0.00012562657 0.0011548521 -9.3672289e-05 -0.00068430007 -515.75227 0 202200 -515.75227 -515.75227 -6.0068889e-06 -1.0911841e-06 -3.7453968e-05 2.0524486e-05 -515.75227 0 202300 -515.75227 -515.75227 -6.463412e-09 4.1036923e-08 -4.1015186e-08 -1.9411973e-08 -515.75227 0 202386 -515.75227 -515.75227 -1.1751153e-09 -1.9755728e-09 1.4853118e-09 -3.035085e-09 -515.75227 0 Loop time of 1.01394 on 1 procs for 845 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 = -515.752065915 -515.75226588 -515.75226588 Force two-norm initial, final = 0.533677 3.61904e-12 Force max component initial, final = 0.407774 2.3975e-12 Final line search alpha, max atom move = 1 2.3975e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89207 | 0.89207 | 0.89207 | 0.0 | 87.98 Neigh | 0.010391 | 0.010391 | 0.010391 | 0.0 | 1.02 Comm | 0.027049 | 0.027049 | 0.027049 | 0.0 | 2.67 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.08 Other | | 0.08346 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 202386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202386 -515.75703 -515.75703 21.56525 469.99663 -369.17872 -36.122154 -515.75703 0 202400 -515.75711 -515.75711 -4.3392986 3.5081039 -3.5969404 -12.929059 -515.75711 0 202500 -515.75711 -515.75711 0.48002623 0.6861666 -0.19840567 0.95231775 -515.75711 0 202600 -515.75711 -515.75711 0.35043605 0.32221305 0.5261743 0.20292082 -515.75711 0 202700 -515.75711 -515.75711 -0.094588068 -0.16620964 0.040738148 -0.15829272 -515.75711 0 202773 -515.75711 -515.75711 0.031019236 0.035371023 0.038679893 0.019006793 -515.75711 0 Loop time of 0.44105 on 1 procs for 387 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 = -515.75702856 -515.757107767 -515.757107767 Force two-norm initial, final = 0.473145 6.45118e-05 Force max component initial, final = 0.371234 3.05581e-05 Final line search alpha, max atom move = 1 3.05581e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39077 | 0.39077 | 0.39077 | 0.0 | 88.60 Neigh | 0.0023057 | 0.0023057 | 0.0023057 | 0.0 | 0.52 Comm | 0.011317 | 0.011317 | 0.011317 | 0.0 | 2.57 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.09 Other | | 0.03618 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 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 : 202773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202773 -515.72402 -515.72402 61.012298 376.37355 -322.87547 129.53882 -515.72402 0 202800 -515.72419 -515.72419 15.298721 8.7477787 0.32216575 36.82622 -515.72419 0 202900 -515.7242 -515.7242 6.4784877 8.8086465 9.1805829 1.4462335 -515.7242 0 203000 -515.7242 -515.7242 -0.0023631288 0.12584101 0.37709217 -0.51002257 -515.7242 0 203100 -515.7242 -515.7242 0.079820468 0.017622306 0.12180278 0.10003632 -515.7242 0 203200 -515.7242 -515.7242 -0.00058220084 -0.00077433648 -0.0011417066 0.00016944057 -515.7242 0 203240 -515.7242 -515.7242 -0.00059417047 -0.0002737226 -8.9453765e-05 -0.0014193351 -515.7242 0 Loop time of 0.568713 on 1 procs for 467 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 = -515.72401962 -515.724198976 -515.724198976 Force two-norm initial, final = 0.409106 1.15836e-06 Force max component initial, final = 0.297287 1.12109e-06 Final line search alpha, max atom move = 1 1.12109e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49487 | 0.49487 | 0.49487 | 0.0 | 87.02 Neigh | 0.012152 | 0.012152 | 0.012152 | 0.0 | 2.14 Comm | 0.015302 | 0.015302 | 0.015302 | 0.0 | 2.69 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.08 Other | | 0.04584 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 203240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203240 -515.64959 -515.64959 99.57476 247.20089 -260.12384 311.64723 -515.64959 0 203300 -515.65018 -515.65018 4.0583466 3.7771871 -6.899588 15.297441 -515.65018 0 203400 -515.65019 -515.65019 -0.40838606 -2.5531178 -1.9836459 3.3116056 -515.65019 0 203500 -515.65019 -515.65019 0.18073634 0.030186361 0.61729728 -0.10527462 -515.65019 0 203600 -515.65019 -515.65019 -0.0022672732 -0.010124809 0.0051062621 -0.0017832731 -515.65019 0 203637 -515.65019 -515.65019 0.030640862 0.0025039724 0.12228979 -0.032871177 -515.65019 0 Loop time of 0.465694 on 1 procs for 397 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 = -515.649594685 -515.650194219 -515.650194219 Force two-norm initial, final = 0.39308 0.00010651 Force max component initial, final = 0.246173 9.66178e-05 Final line search alpha, max atom move = 1 9.66178e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39708 | 0.39708 | 0.39708 | 0.0 | 85.27 Neigh | 0.019939 | 0.019939 | 0.019939 | 0.0 | 4.28 Comm | 0.012631 | 0.012631 | 0.012631 | 0.0 | 2.71 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.08 Other | | 0.03558 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24898 ave 24898 max 24898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24898 Ave neighs/atom = 214.638 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203637 -515.53406 -515.53406 137.22715 100.12176 -187.45688 499.01658 -515.53406 0 203700 -515.53542 -515.53542 22.77331 65.152524 -25.399704 28.567111 -515.53542 0 203800 -515.53545 -515.53545 -1.9348538 -2.422529 0.88500804 -4.2670404 -515.53545 0 203900 -515.53545 -515.53545 -0.040946749 -0.14975582 -0.66494349 0.69185906 -515.53545 0 204000 -515.53545 -515.53545 0.044183885 -0.15513702 0.17154292 0.11614575 -515.53545 0 204100 -515.53545 -515.53545 6.867362e-05 0.00065974968 2.7285994e-06 -0.00045645742 -515.53545 0 204200 -515.53545 -515.53545 5.9417471e-06 2.2922114e-05 -1.5218366e-05 1.0121494e-05 -515.53545 0 204300 -515.53545 -515.53545 1.0702714e-08 7.528628e-09 1.4304091e-08 1.0275424e-08 -515.53545 0 204332 -515.53545 -515.53545 5.1336774e-08 7.9863793e-08 9.3091966e-08 -1.8945438e-08 -515.53545 0 Loop time of 0.85339 on 1 procs for 695 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 = -515.534059691 -515.535447325 -515.535447325 Force two-norm initial, final = 0.462867 9.85622e-11 Force max component initial, final = 0.394213 7.35552e-11 Final line search alpha, max atom move = 1 7.35552e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7157 | 0.7157 | 0.7157 | 0.0 | 83.87 Neigh | 0.048059 | 0.048059 | 0.048059 | 0.0 | 5.63 Comm | 0.023753 | 0.023753 | 0.023753 | 0.0 | 2.78 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.08 Other | | 0.06507 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24868 ave 24868 max 24868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24868 Ave neighs/atom = 214.379 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204332 -515.38173 -515.38173 175.27672 -43.287079 -114.10006 683.21729 -515.38173 0 204400 -515.38424 -515.38424 -6.4793412 11.274724 9.468144 -40.180891 -515.38424 0 204500 -515.38426 -515.38426 2.5476368 -2.4573738 1.6492577 8.4510265 -515.38426 0 204600 -515.38426 -515.38426 -0.12611024 -0.05935879 -0.056191952 -0.26277997 -515.38426 0 204700 -515.38426 -515.38426 0.0020507075 -0.000222123 -0.0022644724 0.0086387178 -515.38426 0 204800 -515.38426 -515.38426 -4.2481566e-06 -1.9109636e-05 -3.012706e-05 3.6492226e-05 -515.38426 0 204900 -515.38426 -515.38426 -1.200875e-08 4.5812779e-09 -4.7482496e-09 -3.5859278e-08 -515.38426 0 204944 -515.38426 -515.38426 1.5548983e-08 1.4952952e-08 2.6112118e-08 5.5818798e-09 -515.38426 0 Loop time of 0.742341 on 1 procs for 612 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 = -515.381727781 -515.384259045 -515.384259045 Force two-norm initial, final = 0.594907 2.62447e-11 Force max component initial, final = 0.539802 2.06349e-11 Final line search alpha, max atom move = 1 2.06349e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63933 | 0.63933 | 0.63933 | 0.0 | 86.12 Neigh | 0.022449 | 0.022449 | 0.022449 | 0.0 | 3.02 Comm | 0.020039 | 0.020039 | 0.020039 | 0.0 | 2.70 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.08 Other | | 0.0598 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24856 ave 24856 max 24856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24856 Ave neighs/atom = 214.276 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204944 -515.2007 -515.2007 218.98508 -157.12304 -44.431187 858.50945 -515.2007 0 205000 -515.2046 -515.2046 10.736273 20.535445 -1.8275729 13.500946 -515.2046 0 205100 -515.20466 -515.20466 -0.85789112 -1.1325069 -2.3481107 0.90694431 -515.20466 0 205200 -515.20467 -515.20467 0.19201245 0.28213059 0.18858124 0.10532552 -515.20467 0 205300 -515.20467 -515.20467 0.019703121 -0.2127194 -0.0063618829 0.27819064 -515.20467 0 205400 -515.20467 -515.20467 0.00011837056 0.00060748231 0.00093422374 -0.0011865944 -515.20467 0 205500 -515.20467 -515.20467 1.8778406e-07 6.5933519e-06 -8.3988576e-06 2.3688579e-06 -515.20467 0 205577 -515.20467 -515.20467 4.928323e-07 -3.6836306e-06 1.5502041e-06 3.6119234e-06 -515.20467 0 Loop time of 0.749745 on 1 procs for 633 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 = -515.200697853 -515.204665651 -515.204665651 Force two-norm initial, final = 0.745144 4.31029e-09 Force max component initial, final = 0.678431 2.91223e-09 Final line search alpha, max atom move = 1 2.91223e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6416 | 0.6416 | 0.6416 | 0.0 | 85.58 Neigh | 0.028013 | 0.028013 | 0.028013 | 0.0 | 3.74 Comm | 0.020966 | 0.020966 | 0.020966 | 0.0 | 2.80 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.08 Other | | 0.05845 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24820 ave 24820 max 24820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24820 Ave neighs/atom = 213.966 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205577 -515.00212 -515.00212 269.48824 -222.04673 16.813922 1013.6975 -515.00212 0 205600 -515.00716 -515.00716 -22.975075 -234.8594 -82.382123 248.3163 -515.00716 0 205700 -515.00767 -515.00767 1.1069252 -21.084217 5.3927285 19.012264 -515.00767 0 205800 -515.00767 -515.00767 1.4162587 2.6540542 1.172903 0.42181895 -515.00767 0 205900 -515.00767 -515.00767 -0.24502009 -0.42434544 0.4191489 -0.72986372 -515.00767 0 206000 -515.00767 -515.00767 0.46222058 0.54383963 0.65456614 0.18825597 -515.00767 0 206100 -515.00767 -515.00767 0.00018111655 0.00012081087 0.00065974954 -0.00023721077 -515.00767 0 206140 -515.00767 -515.00767 0.00096200763 0.00068516172 0.0013242811 0.00087658007 -515.00767 0 Loop time of 0.694024 on 1 procs for 563 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 = -515.002116259 -515.007671666 -515.007671666 Force two-norm initial, final = 0.880184 1.66057e-06 Force max component initial, final = 0.801285 1.04707e-06 Final line search alpha, max atom move = 1 1.04707e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58717 | 0.58717 | 0.58717 | 0.0 | 84.60 Neigh | 0.032397 | 0.032397 | 0.032397 | 0.0 | 4.67 Comm | 0.019419 | 0.019419 | 0.019419 | 0.0 | 2.80 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.08 Other | | 0.05432 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24799 ave 24799 max 24799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24799 Ave neighs/atom = 213.784 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206140 -514.79897 -514.79897 326.36234 -226.19106 65.947293 1139.3308 -514.79897 0 206200 -514.80586 -514.80586 -6.9574631 -1.7215277 26.331775 -45.482636 -514.80586 0 206300 -514.80608 -514.80608 7.4155155 15.578805 2.148277 4.5194648 -514.80608 0 206400 -514.80608 -514.80608 -4.8531718 1.4662176 -6.0511118 -9.9746212 -514.80608 0 206500 -514.80608 -514.80608 4.1942707 4.0155299 2.0259441 6.5413379 -514.80608 0 206600 -514.80608 -514.80608 -0.72745937 -0.81950651 -0.25993527 -1.1029363 -514.80608 0 206700 -514.80608 -514.80608 -0.021150562 -0.04643024 0.019967843 -0.036989288 -514.80608 0 206800 -514.80608 -514.80608 -0.00013568741 -0.00016105245 0.00036619237 -0.00061220215 -514.80608 0 206900 -514.80608 -514.80608 -7.2074109e-06 -8.8220715e-06 -8.1190208e-06 -4.6811404e-06 -514.80608 0 206964 -514.80608 -514.80608 -3.8615503e-08 -3.6872377e-08 -1.5457049e-08 -6.3517083e-08 -514.80608 0 Loop time of 1.03727 on 1 procs for 824 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 = -514.798973375 -514.806081463 -514.806081463 Force two-norm initial, final = 0.982416 6.11274e-11 Force max component initial, final = 0.900922 5.02227e-11 Final line search alpha, max atom move = 1 5.02227e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86374 | 0.86374 | 0.86374 | 0.0 | 83.27 Neigh | 0.061597 | 0.061597 | 0.061597 | 0.0 | 5.94 Comm | 0.029456 | 0.029456 | 0.029456 | 0.0 | 2.84 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.08 Other | | 0.08147 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24788 ave 24788 max 24788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24788 Ave neighs/atom = 213.69 Neighbor list builds = 109 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206964 -514.60467 -514.60467 383.56187 -170.64389 101.78469 1219.5448 -514.60467 0 207000 -514.61234 -514.61234 26.014232 54.711061 -3.1343342 26.465968 -514.61234 0 207100 -514.613 -514.613 1.3068457 -12.18609 12.502948 3.6036783 -514.613 0 207200 -514.61301 -514.61301 -1.082454 2.4566145 -5.8514062 0.14742977 -514.61301 0 207300 -514.61301 -514.61301 -1.5395064 -3.3608674 2.0774041 -3.3350558 -514.61301 0 207400 -514.61301 -514.61301 -0.042634818 -0.076095271 -0.15608986 0.10428068 -514.61301 0 207478 -514.61301 -514.61301 -0.00093397174 -0.0017402816 -0.0024613219 0.0013996883 -514.61301 0 Loop time of 0.628583 on 1 procs for 514 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 = -514.604665208 -514.613007634 -514.613007634 Force two-norm initial, final = 1.03975 2.98161e-06 Force max component initial, final = 0.964816 1.94815e-06 Final line search alpha, max atom move = 1 1.94815e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5194 | 0.5194 | 0.5194 | 0.0 | 82.63 Neigh | 0.043197 | 0.043197 | 0.043197 | 0.0 | 6.87 Comm | 0.018416 | 0.018416 | 0.018416 | 0.0 | 2.93 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.08 Other | | 0.04698 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24772 ave 24772 max 24772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24772 Ave neighs/atom = 213.552 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207478 -514.43116 -514.43116 429.55945 -70.87005 124.72654 1234.8219 -514.43116 0 207500 -514.43853 -514.43853 226.2843 263.96336 214.89444 199.99509 -514.43853 0 207600 -514.44005 -514.44005 -22.975656 -34.737945 -12.231717 -21.957306 -514.44005 0 207700 -514.44006 -514.44006 1.3334874 -1.9004383 -0.57731989 6.4782205 -514.44006 0 207800 -514.44006 -514.44006 0.18849932 -0.10976584 -0.38590198 1.0611658 -514.44006 0 207900 -514.44006 -514.44006 -0.3691462 -0.36185215 0.14790849 -0.89349493 -514.44006 0 208000 -514.44006 -514.44006 0.0010258874 0.00092066727 0.0069762061 -0.0048192112 -514.44006 0 208022 -514.44006 -514.44006 0.024915114 0.036445237 0.016939627 0.021360478 -514.44006 0 Loop time of 0.677383 on 1 procs for 544 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 = -514.431155464 -514.440064542 -514.440064542 Force two-norm initial, final = 1.04304 3.63644e-05 Force max component initial, final = 0.977495 2.88734e-05 Final line search alpha, max atom move = 1 2.88734e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56449 | 0.56449 | 0.56449 | 0.0 | 83.33 Neigh | 0.039635 | 0.039635 | 0.039635 | 0.0 | 5.85 Comm | 0.020005 | 0.020005 | 0.020005 | 0.0 | 2.95 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.08 Other | | 0.05257 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24772 ave 24772 max 24772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24772 Ave neighs/atom = 213.552 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208022 -514.28711 -514.28711 448.06378 40.270022 129.44373 1174.4776 -514.28711 0 208100 -514.29546 -514.29546 -14.657482 -41.440806 -19.753957 17.222317 -514.29546 0 208200 -514.29558 -514.29558 -5.4745577 1.8641319 -9.5733599 -8.7144452 -514.29558 0 208300 -514.29559 -514.29559 0.77069672 -3.3509909 4.8270623 0.83601872 -514.29559 0 208400 -514.29559 -514.29559 0.0086995617 -0.047985509 0.076979279 -0.002895085 -514.29559 0 208500 -514.29559 -514.29559 0.00066730313 -0.00055992232 0.0011135091 0.0014483226 -514.29559 0 208545 -514.29559 -514.29559 -0.00069838294 -0.00026301604 -0.0015596605 -0.00027247226 -514.29559 0 Loop time of 0.655431 on 1 procs for 523 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.28710621 -514.29559255 -514.29559255 Force two-norm initial, final = 0.989116 1.62418e-06 Force max component initial, final = 0.930397 1.23639e-06 Final line search alpha, max atom move = 1 1.23639e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53323 | 0.53323 | 0.53323 | 0.0 | 81.36 Neigh | 0.051642 | 0.051642 | 0.051642 | 0.0 | 7.88 Comm | 0.019346 | 0.019346 | 0.019346 | 0.0 | 2.95 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.08 Other | | 0.05057 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24756 ave 24756 max 24756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24756 Ave neighs/atom = 213.414 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208545 -514.17648 -514.17648 428.61544 132.59538 115.32068 1037.9303 -514.17648 0 208600 -514.18304 -514.18304 25.42956 -15.755635 5.002984 87.041333 -514.18304 0 208700 -514.18347 -514.18347 11.178303 -1.8119521 10.878582 24.468279 -514.18347 0 208800 -514.18348 -514.18348 -0.64563824 -0.56068858 -0.76914112 -0.60708501 -514.18348 0 208900 -514.18348 -514.18348 0.058905859 -0.3956768 0.55148544 0.020908933 -514.18348 0 209000 -514.18348 -514.18348 0.00014586619 -0.0037266248 -0.112581 0.11674522 -514.18348 0 209100 -514.18348 -514.18348 0.011928919 0.0035086219 0.055397746 -0.023119612 -514.18348 0 209200 -514.18348 -514.18348 -0.004315321 -0.0040277341 -0.00085310267 -0.0080651263 -514.18348 0 209300 -514.18348 -514.18348 -0.00029236565 -0.00031106757 -0.00031014214 -0.00025588725 -514.18348 0 209308 -514.18348 -514.18348 -0.0011111855 -0.00086076869 -0.0013746969 -0.001098091 -514.18348 0 Loop time of 0.963766 on 1 procs for 763 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 = -514.176476162 -514.183483999 -514.183483999 Force two-norm initial, final = 0.878136 1.56758e-06 Force max component initial, final = 0.822877 1.09066e-06 Final line search alpha, max atom move = 1 1.09066e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79672 | 0.79672 | 0.79672 | 0.0 | 82.67 Neigh | 0.06241 | 0.06241 | 0.06241 | 0.0 | 6.48 Comm | 0.027725 | 0.027725 | 0.027725 | 0.0 | 2.88 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.07 Other | | 0.07602 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24752 ave 24752 max 24752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24752 Ave neighs/atom = 213.379 Neighbor list builds = 123 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209308 -514.09868 -514.09868 372.73679 189.63733 89.864082 838.70896 -514.09868 0 209400 -514.10346 -514.10346 -20.722777 -35.404148 -57.870964 31.106781 -514.10346 0 209500 -514.10351 -514.10351 6.5564546 10.501932 -1.309484 10.476916 -514.10351 0 209600 -514.10351 -514.10351 1.2578423 4.4273632 -0.80238071 0.14854433 -514.10351 0 209700 -514.10351 -514.10351 0.11206859 0.63280022 -0.38776865 0.091174194 -514.10351 0 209761 -514.10351 -514.10351 -0.0081277608 -0.013674103 -0.0055923708 -0.0051168088 -514.10351 0 Loop time of 0.587873 on 1 procs for 453 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 = -514.098681622 -514.103511691 -514.103511691 Force two-norm initial, final = 0.719005 1.41062e-05 Force max component initial, final = 0.665455 1.0856e-05 Final line search alpha, max atom move = 1 1.0856e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47136 | 0.47136 | 0.47136 | 0.0 | 80.18 Neigh | 0.052671 | 0.052671 | 0.052671 | 0.0 | 8.96 Comm | 0.018754 | 0.018754 | 0.018754 | 0.0 | 3.19 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.07 Other | | 0.04461 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24752 ave 24752 max 24752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24752 Ave neighs/atom = 213.379 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209761 -514.05037 -514.05037 280.61265 190.66926 58.784269 592.38441 -514.05037 0 209800 -514.05263 -514.05263 -45.391713 -67.876211 -13.978 -54.320928 -514.05263 0 209900 -514.0529 -514.0529 1.5537099 2.6118304 3.1821679 -1.1328686 -514.0529 0 210000 -514.0529 -514.0529 -0.7991722 -0.1176296 -5.0722631 2.7923761 -514.0529 0 210100 -514.05291 -514.05291 -0.18528971 -2.9087484 0.0030800023 2.3497992 -514.05291 0 210200 -514.05291 -514.05291 0.11130582 0.027789325 0.14979794 0.15633019 -514.05291 0 210300 -514.05291 -514.05291 0.00064625101 -0.0090296618 0.0098088145 0.0011596003 -514.05291 0 210400 -514.05291 -514.05291 0.00012763695 0.0008744348 3.2515877e-05 -0.00052403982 -514.05291 0 210500 -514.05291 -514.05291 -2.609195e-06 -2.5969017e-06 -3.430377e-06 -1.8003062e-06 -514.05291 0 210600 -514.05291 -514.05291 -2.4915407e-10 -5.9895384e-10 -9.5370548e-09 9.3885464e-09 -514.05291 0 210660 -514.05291 -514.05291 -1.0288603e-09 -4.2201087e-08 -4.3834675e-08 8.294918e-08 -514.05291 0 Loop time of 1.0662 on 1 procs for 899 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 = -514.050372859 -514.052906794 -514.052906794 Force two-norm initial, final = 0.518356 8.18815e-11 Force max component initial, final = 0.470342 6.58665e-11 Final line search alpha, max atom move = 1 6.58665e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90561 | 0.90561 | 0.90561 | 0.0 | 84.94 Neigh | 0.045802 | 0.045802 | 0.045802 | 0.0 | 4.30 Comm | 0.030133 | 0.030133 | 0.030133 | 0.0 | 2.83 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.08 Other | | 0.08361 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24734 ave 24734 max 24734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24734 Ave neighs/atom = 213.224 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210660 -514.02745 -514.02745 154.91554 126.26121 23.700662 314.78474 -514.02745 0 210700 -514.02811 -514.02811 -3.3269321 -14.261091 35.623599 -31.343304 -514.02811 0 210800 -514.0282 -514.0282 5.8795028 3.4008966 10.045529 4.1920829 -514.0282 0 210900 -514.02821 -514.02821 2.3418174 1.6799442 3.1346834 2.2108245 -514.02821 0 211000 -514.02821 -514.02821 1.4312818 1.310472 2.3906104 0.59276304 -514.02821 0 211100 -514.02821 -514.02821 -0.65314189 0.47713671 -0.58276609 -1.8537963 -514.02821 0 211200 -514.02821 -514.02821 -0.070439214 -0.062186129 -0.08520145 -0.063930063 -514.02821 0 211300 -514.02821 -514.02821 -0.18008488 -0.020176326 -0.32927878 -0.19079953 -514.02821 0 211400 -514.02821 -514.02821 0.021211663 -0.015735496 -0.012718192 0.092088677 -514.02821 0 211500 -514.02821 -514.02821 1.784115e-05 -0.00017616325 0.00018529617 4.4390527e-05 -514.02821 0 211600 -514.02821 -514.02821 1.1177012e-05 2.8800087e-05 2.2878611e-05 -1.8147662e-05 -514.02821 0 211700 -514.02821 -514.02821 -5.8217316e-06 -6.7014859e-06 -5.4949975e-06 -5.2687114e-06 -514.02821 0 211800 -514.02821 -514.02821 2.3136188e-09 -9.4432037e-09 1.7901097e-08 -1.5170366e-09 -514.02821 0 211864 -514.02821 -514.02821 2.6187507e-09 8.5954092e-09 -1.2697149e-08 1.1957992e-08 -514.02821 0 Loop time of 1.36139 on 1 procs for 1204 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 = -514.027445415 -514.028208763 -514.028208763 Force two-norm initial, final = 0.281562 1.76163e-11 Force max component initial, final = 0.250065 1.00896e-11 Final line search alpha, max atom move = 1 1.00896e-11 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1878 | 1.1878 | 1.1878 | 0.0 | 87.25 Neigh | 0.025177 | 0.025177 | 0.025177 | 0.0 | 1.85 Comm | 0.036726 | 0.036726 | 0.036726 | 0.0 | 2.70 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.02 Modify | 0.0011744 | 0.0011744 | 0.0011744 | 0.0 | 0.09 Other | | 0.1102 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24733 ave 24733 max 24733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24733 Ave neighs/atom = 213.216 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211864 -514.02697 -514.02697 11.961128 21.189874 -11.041622 25.735131 -514.02697 0 211900 -514.02701 -514.02701 -2.8973146 1.7301181 -7.1083715 -3.3136905 -514.02701 0 212000 -514.02702 -514.02702 -2.7795075 -1.1557357 -4.6107717 -2.5720152 -514.02702 0 212100 -514.02702 -514.02702 -1.6089435 -1.503065 -2.3312854 -0.99248016 -514.02702 0 212200 -514.02702 -514.02702 -0.7604628 -0.67440271 -0.60633047 -1.0006552 -514.02702 0 212300 -514.02702 -514.02702 -0.039927994 0.22485804 0.4474094 -0.79205142 -514.02702 0 212400 -514.02702 -514.02702 -0.022145183 -0.22183482 -0.070493145 0.22589242 -514.02702 0 212500 -514.02702 -514.02702 0.054522095 0.06719974 0.055394482 0.040972063 -514.02702 0 212600 -514.02702 -514.02702 -2.3852275e-05 0.00019290486 0.00019345883 -0.00045792052 -514.02702 0 212700 -514.02702 -514.02702 -1.3122143e-06 1.167977e-05 -1.2233865e-05 -3.3825479e-06 -514.02702 0 212800 -514.02702 -514.02702 3.0007692e-08 2.7432328e-08 2.690102e-08 3.5689726e-08 -514.02702 0 212803 -514.02702 -514.02702 7.1167732e-09 -3.0708592e-10 -9.6282013e-10 2.2620226e-08 -514.02702 0 Loop time of 1.08015 on 1 procs for 939 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 = -514.026971907 -514.027020158 -514.027020158 Force two-norm initial, final = 0.0344319 2.55417e-11 Force max component initial, final = 0.0204499 1.79748e-11 Final line search alpha, max atom move = 1 1.79748e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95275 | 0.95275 | 0.95275 | 0.0 | 88.21 Neigh | 0.0080845 | 0.0080845 | 0.0080845 | 0.0 | 0.75 Comm | 0.028582 | 0.028582 | 0.028582 | 0.0 | 2.65 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.09 Other | | 0.08954 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24709 ave 24709 max 24709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24709 Ave neighs/atom = 213.009 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 : 212803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212803 -514.04854 -514.04854 -132.43081 -91.060786 -45.230793 -261.00086 -514.04854 0 212900 -514.04908 -514.04908 25.837967 6.7494936 17.107992 53.656417 -514.04908 0 213000 -514.04912 -514.04912 0.23619654 -1.1269725 0.925296 0.91026609 -514.04912 0 213100 -514.04912 -514.04912 0.0033670423 0.020551217 0.029348965 -0.039799055 -514.04912 0 213200 -514.04912 -514.04912 0.0016497891 0.0040686669 0.002676211 -0.0017955107 -514.04912 0 213300 -514.04912 -514.04912 2.2673601e-05 2.9440934e-05 6.7020225e-06 3.1877846e-05 -514.04912 0 213400 -514.04912 -514.04912 2.1343723e-07 -8.3847249e-07 -9.3487704e-07 2.4136612e-06 -514.04912 0 213500 -514.04912 -514.04912 5.4827997e-09 -6.2757331e-09 2.0070975e-08 2.6531571e-09 -514.04912 0 213532 -514.04912 -514.04912 7.484843e-09 1.392455e-08 4.077986e-08 -3.2249881e-08 -514.04912 0 Loop time of 0.912474 on 1 procs for 729 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 = -514.048540609 -514.04911879 -514.04911879 Force two-norm initial, final = 0.233171 4.35617e-11 Force max component initial, final = 0.207404 3.23978e-11 Final line search alpha, max atom move = 1 3.23978e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76289 | 0.76289 | 0.76289 | 0.0 | 83.61 Neigh | 0.048406 | 0.048406 | 0.048406 | 0.0 | 5.30 Comm | 0.026225 | 0.026225 | 0.026225 | 0.0 | 2.87 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.08 Other | | 0.07408 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24697 ave 24697 max 24697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24697 Ave neighs/atom = 212.905 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213532 -514.09431 -514.09431 -263.05995 -176.23555 -79.463179 -533.48111 -514.09431 0 213600 -514.0964 -514.0964 -54.467698 -172.28234 -142.70265 151.5819 -514.0964 0 213700 -514.0965 -514.0965 2.4841131 4.6507907 2.3774463 0.42410229 -514.0965 0 213800 -514.0965 -514.0965 0.51973464 -0.94116861 -1.7968036 4.2971762 -514.0965 0 213900 -514.0965 -514.0965 -0.0014146805 -0.17739684 -0.10553337 0.27868617 -514.0965 0 214000 -514.0965 -514.0965 0.0092416579 0.0091272238 0.0097438008 0.008853949 -514.0965 0 214100 -514.0965 -514.0965 -2.9254215e-06 -4.3759281e-06 -3.5338761e-05 3.0938425e-05 -514.0965 0 214200 -514.0965 -514.0965 -6.1608288e-07 -5.856126e-07 -5.8374229e-07 -6.7889375e-07 -514.0965 0 214246 -514.0965 -514.0965 2.1626266e-07 4.1688954e-07 4.0788718e-08 1.9110973e-07 -514.0965 0 Loop time of 0.851383 on 1 procs for 714 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 = -514.094309469 -514.096498795 -514.096498795 Force two-norm initial, final = 0.471102 3.79294e-10 Force max component initial, final = 0.423824 3.31062e-10 Final line search alpha, max atom move = 1 3.31062e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71823 | 0.71823 | 0.71823 | 0.0 | 84.36 Neigh | 0.040202 | 0.040202 | 0.040202 | 0.0 | 4.72 Comm | 0.024889 | 0.024889 | 0.024889 | 0.0 | 2.92 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.08 Other | | 0.06724 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4771 ave 4771 max 4771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24703 ave 24703 max 24703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24703 Ave neighs/atom = 212.957 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214246 -514.16798 -514.16798 -366.52153 -206.5479 -110.21642 -782.80028 -514.16798 0 214300 -514.17211 -514.17211 -12.727903 -50.618029 -20.020603 32.454923 -514.17211 0 214400 -514.17242 -514.17242 0.1639083 0.51754497 1.6627881 -1.6886082 -514.17242 0 214500 -514.17243 -514.17243 -1.3527028 -0.53061542 -3.1101476 -0.41734532 -514.17243 0 214600 -514.17243 -514.17243 0.043523234 0.035550815 0.024913285 0.070105602 -514.17243 0 214700 -514.17243 -514.17243 -0.015185831 -0.017558621 -0.011016813 -0.016982059 -514.17243 0 214800 -514.17243 -514.17243 -0.00012654517 0.0013859683 -0.0012071715 -0.00055843231 -514.17243 0 214900 -514.17243 -514.17243 -0.00029110644 -0.00046805383 -0.00015143891 -0.00025382659 -514.17243 0 215000 -514.17243 -514.17243 -2.6303258e-05 -2.9567739e-05 -2.3602197e-05 -2.5739838e-05 -514.17243 0 215048 -514.17243 -514.17243 1.5339224e-08 3.4757238e-08 2.1402207e-07 -2.0276164e-07 -514.17243 0 Loop time of 0.942152 on 1 procs for 802 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 = -514.167980849 -514.172425797 -514.172425797 Force two-norm initial, final = 0.679105 2.39518e-10 Force max component initial, final = 0.621593 1.6984e-10 Final line search alpha, max atom move = 1 1.6984e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80746 | 0.80746 | 0.80746 | 0.0 | 85.70 Neigh | 0.029864 | 0.029864 | 0.029864 | 0.0 | 3.17 Comm | 0.026119 | 0.026119 | 0.026119 | 0.0 | 2.77 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.08 Other | | 0.07775 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24715 ave 24715 max 24715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24715 Ave neighs/atom = 213.06 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215048 -514.27324 -514.27324 -445.90114 -187.87491 -135.9293 -1013.8992 -514.27324 0 215100 -514.27962 -514.27962 -62.336496 -72.994196 45.16125 -159.17654 -514.27962 0 215200 -514.28014 -514.28014 12.401922 13.068079 15.354257 8.783432 -514.28014 0 215300 -514.28015 -514.28015 -0.9499414 -0.2621952 -3.2037398 0.61611075 -514.28015 0 215400 -514.28015 -514.28015 0.6458726 -2.0020901 1.0731695 2.8665383 -514.28015 0 215500 -514.28015 -514.28015 -0.32052641 -0.42302328 -0.29205796 -0.246498 -514.28015 0 215600 -514.28015 -514.28015 0.27656431 0.37080817 0.20061079 0.25827398 -514.28015 0 215692 -514.28015 -514.28015 0.068034726 0.0081699089 0.070328238 0.12560603 -514.28015 0 Loop time of 0.807711 on 1 procs for 644 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 = -514.27324417 -514.280151004 -514.280151004 Force two-norm initial, final = 0.865051 0.000152179 Force max component initial, final = 0.804567 9.96612e-05 Final line search alpha, max atom move = 1 9.96612e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66908 | 0.66908 | 0.66908 | 0.0 | 82.84 Neigh | 0.050194 | 0.050194 | 0.050194 | 0.0 | 6.21 Comm | 0.023575 | 0.023575 | 0.023575 | 0.0 | 2.92 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.08 Other | | 0.06408 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24735 ave 24735 max 24735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24735 Ave neighs/atom = 213.233 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215692 -514.4124 -514.4124 -502.6911 -136.95837 -153.67997 -1217.435 -514.4124 0 215700 -514.4176 -514.4176 563.74835 1007.0955 -323.53747 1007.687 -514.4176 0 215800 -514.42141 -514.42141 38.113477 -5.4016065 41.322345 78.419693 -514.42141 0 215900 -514.42143 -514.42143 10.069682 13.648581 4.4300885 12.130378 -514.42143 0 216000 -514.42143 -514.42143 -1.5001551 -1.6356124 -1.7657355 -1.0991174 -514.42143 0 216100 -514.42143 -514.42143 -0.1409042 -0.07432621 -0.0048351832 -0.3435512 -514.42143 0 216200 -514.42143 -514.42143 -0.046675999 -0.069026752 -0.010485915 -0.060515329 -514.42143 0 216300 -514.42143 -514.42143 2.1966707e-05 -0.00016850738 0.00022701767 7.389825e-06 -514.42143 0 216400 -514.42143 -514.42143 4.015229e-07 -8.336845e-06 -8.4414638e-06 1.7982877e-05 -514.42143 0 216472 -514.42143 -514.42143 -2.2340773e-07 3.4802242e-07 -1.7430027e-07 -8.4394536e-07 -514.42143 0 Loop time of 0.916625 on 1 procs for 780 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 = -514.412395274 -514.42143483 -514.42143483 Force two-norm initial, final = 1.02675 7.51945e-10 Force max component initial, final = 0.96533 6.69118e-10 Final line search alpha, max atom move = 1 6.69118e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77801 | 0.77801 | 0.77801 | 0.0 | 84.88 Neigh | 0.036344 | 0.036344 | 0.036344 | 0.0 | 3.96 Comm | 0.026472 | 0.026472 | 0.026472 | 0.0 | 2.89 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.08 Other | | 0.07487 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24747 ave 24747 max 24747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24747 Ave neighs/atom = 213.336 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216472 -514.58434 -514.58434 -523.24176 -51.769704 -155.45219 -1362.5034 -514.58434 0 216500 -514.59237 -514.59237 149.77316 354.02427 37.551893 57.743308 -514.59237 0 216600 -514.5945 -514.5945 -14.442936 -21.244663 -7.8250303 -14.259113 -514.5945 0 216700 -514.59452 -514.59452 3.900974 3.1326258 7.5369307 1.0333656 -514.59452 0 216800 -514.59452 -514.59452 0.58860764 0.70889925 1.3947347 -0.33781103 -514.59452 0 216900 -514.59452 -514.59452 0.019537207 0.0020758687 0.026660378 0.029875374 -514.59452 0 217000 -514.59452 -514.59452 -0.00089891381 -0.0014880878 0.00074250547 -0.0019511591 -514.59452 0 217014 -514.59452 -514.59452 -4.7354958e-05 -0.0027056679 0.0059360848 -0.0033724817 -514.59452 0 Loop time of 0.660755 on 1 procs for 542 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 = -514.584335552 -514.594520955 -514.594520955 Force two-norm initial, final = 1.14084 5.84024e-06 Force max component initial, final = 1.07947 4.69973e-06 Final line search alpha, max atom move = 1 4.69973e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54289 | 0.54289 | 0.54289 | 0.0 | 82.16 Neigh | 0.045948 | 0.045948 | 0.045948 | 0.0 | 6.95 Comm | 0.019735 | 0.019735 | 0.019735 | 0.0 | 2.99 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.07 Other | | 0.05157 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217014 -514.78281 -514.78281 -503.59864 51.543377 -136.62621 -1425.7131 -514.78281 0 217100 -514.79281 -514.79281 -99.092565 -76.01297 -137.12206 -84.142663 -514.79281 0 217200 -514.79288 -514.79288 1.2356529 0.72569624 6.1661758 -3.1849134 -514.79288 0 217300 -514.79288 -514.79288 0.016428601 -0.1166812 0.17743087 -0.011463873 -514.79288 0 217400 -514.79288 -514.79288 0.013483672 -0.0024139986 -0.0040464122 0.046911427 -514.79288 0 217434 -514.79288 -514.79288 0.00034336105 0.00032703842 0.00045100298 0.00025204175 -514.79288 0 Loop time of 0.510014 on 1 procs for 420 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 = -514.782812906 -514.792878432 -514.792878432 Force two-norm initial, final = 1.19123 5.11333e-07 Force max component initial, final = 1.12866 3.56826e-07 Final line search alpha, max atom move = 1 3.56826e-07 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42261 | 0.42261 | 0.42261 | 0.0 | 82.86 Neigh | 0.031942 | 0.031942 | 0.031942 | 0.0 | 6.26 Comm | 0.014833 | 0.014833 | 0.014833 | 0.0 | 2.91 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.07 Other | | 0.04016 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24796 ave 24796 max 24796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24796 Ave neighs/atom = 213.759 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217434 -514.9968 -514.9968 -456.29211 135.97123 -101.92105 -1402.9265 -514.9968 0 217500 -515.00539 -515.00539 21.96142 11.222067 29.635158 25.027035 -515.00539 0 217600 -515.0057 -515.0057 -14.690346 -18.225336 -8.6607507 -17.184951 -515.0057 0 217700 -515.0057 -515.0057 -0.31792714 -1.9784755 0.99228797 0.032406158 -515.0057 0 217800 -515.0057 -515.0057 -0.25946949 -0.26066468 -0.28899534 -0.22874846 -515.0057 0 217900 -515.0057 -515.0057 0.0010505826 0.011374174 -0.022822026 0.0145996 -515.0057 0 217916 -515.0057 -515.0057 0.00039050747 0.00029529131 0.00036536068 0.00051087043 -515.0057 0 Loop time of 0.590219 on 1 procs for 482 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 = -514.996798234 -515.00570288 -515.00570288 Force two-norm initial, final = 1.17472 6.78003e-07 Force max component initial, final = 1.10985 4.04183e-07 Final line search alpha, max atom move = 1 4.04183e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47743 | 0.47743 | 0.47743 | 0.0 | 80.89 Neigh | 0.04774 | 0.04774 | 0.04774 | 0.0 | 8.09 Comm | 0.017714 | 0.017714 | 0.017714 | 0.0 | 3.00 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.08 Other | | 0.04675 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24823 ave 24823 max 24823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24823 Ave neighs/atom = 213.991 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217916 -515.21243 -515.21243 -392.25605 177.59895 -52.389011 -1301.9781 -515.21243 0 218000 -515.21938 -515.21938 -19.008913 -0.11860665 -25.662497 -31.245637 -515.21938 0 218100 -515.21943 -515.21943 -12.033904 -4.68806 -9.7970556 -21.616596 -515.21943 0 218200 -515.21946 -515.21946 -9.9341725 -9.8497858 -4.4675973 -15.485134 -515.21946 0 218300 -515.21954 -515.21954 -0.87784028 29.372647 -6.9178681 -25.088299 -515.21954 0 218400 -515.21956 -515.21956 1.0634578 2.4278382 0.61810895 0.14442619 -515.21956 0 218500 -515.21956 -515.21956 0.47366702 0.4809347 2.1086148 -1.1685484 -515.21956 0 218600 -515.21956 -515.21956 -0.44029169 -1.2988789 -1.7376863 1.7156902 -515.21956 0 218700 -515.21956 -515.21956 0.007976368 0.016091683 0.027230273 -0.019392852 -515.21956 0 218800 -515.21956 -515.21956 0.0016463661 0.0056220268 0.0018165795 -0.002499508 -515.21956 0 218900 -515.21956 -515.21956 2.1284404e-06 1.2827136e-05 8.2592798e-07 -7.2677423e-06 -515.21956 0 219000 -515.21956 -515.21956 6.4443595e-07 5.7163285e-07 6.7834819e-07 6.833268e-07 -515.21956 0 219099 -515.21956 -515.21956 -4.8263576e-08 -5.5628375e-08 -9.3373355e-08 4.2110004e-09 -515.21956 0 Loop time of 1.43503 on 1 procs for 1183 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 = -515.21243176 -515.219557234 -515.219557234 Force two-norm initial, final = 1.09378 8.7637e-11 Force max component initial, final = 1.02942 7.38002e-11 Final line search alpha, max atom move = 1 7.38002e-11 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1768 | 1.1768 | 1.1768 | 0.0 | 82.00 Neigh | 0.10294 | 0.10294 | 0.10294 | 0.0 | 7.17 Comm | 0.042764 | 0.042764 | 0.042764 | 0.0 | 2.98 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0011756 | 0.0011756 | 0.0011756 | 0.0 | 0.08 Other | | 0.1111 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 206 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219099 -515.41518 -515.41518 -323.73973 163.70779 9.4616505 -1144.3886 -515.41518 0 219100 -515.41539 -515.41539 257.14855 347.94538 288.16485 135.33541 -515.41539 0 219200 -515.42033 -515.42033 -14.163907 22.938281 -4.1765839 -61.253418 -515.42033 0 219300 -515.42036 -515.42036 -0.096846246 0.89768578 -0.48995897 -0.69826555 -515.42036 0 219400 -515.42036 -515.42036 -0.090827119 -0.25921266 -0.38932163 0.37605293 -515.42036 0 219500 -515.42036 -515.42036 0.17012555 0.043830714 0.49606958 -0.029523649 -515.42036 0 219600 -515.42036 -515.42036 -0.0074876581 0.012878512 -0.012734727 -0.022606759 -515.42036 0 219616 -515.42036 -515.42036 -0.01377198 -0.017741017 -0.018752223 -0.0048227003 -515.42036 0 Loop time of 0.63985 on 1 procs for 517 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 = -515.415180304 -515.420364544 -515.420364544 Force two-norm initial, final = 0.962346 2.48238e-05 Force max component initial, final = 0.90443 1.48162e-05 Final line search alpha, max atom move = 1 1.48162e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52917 | 0.52917 | 0.52917 | 0.0 | 82.70 Neigh | 0.040009 | 0.040009 | 0.040009 | 0.0 | 6.25 Comm | 0.018639 | 0.018639 | 0.018639 | 0.0 | 2.91 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.08 Other | | 0.05143 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219616 -515.59191 -515.59191 -258.36631 93.766359 80.397569 -949.26285 -515.59191 0 219700 -515.59525 -515.59525 -10.83797 -36.099176 7.3097317 -3.7244656 -515.59525 0 219800 -515.59529 -515.59529 3.8359173 7.3193262 -0.83653608 5.0249618 -515.59529 0 219900 -515.5953 -515.5953 0.4583958 0.92629021 -0.48823077 0.93712797 -515.5953 0 220000 -515.5953 -515.5953 -0.0063007032 0.0036118804 0.23491243 -0.25742642 -515.5953 0 220100 -515.5953 -515.5953 -0.13585543 -0.0327872 -0.11884779 -0.25593131 -515.5953 0 220200 -515.5953 -515.5953 -0.16459994 -0.1444601 0.089713086 -0.43905279 -515.5953 0 220300 -515.5953 -515.5953 -0.15154872 -0.13470286 -0.24584317 -0.074100119 -515.5953 0 220400 -515.5953 -515.5953 0.0019870568 0.002433493 0.015064226 -0.011536549 -515.5953 0 220500 -515.5953 -515.5953 -3.4741925e-05 -3.0821298e-05 -3.4302475e-05 -3.9102002e-05 -515.5953 0 220600 -515.5953 -515.5953 2.7381442e-09 3.3108077e-07 -2.5359397e-07 -6.9272365e-08 -515.5953 0 220643 -515.5953 -515.5953 -6.0080035e-08 -6.4296878e-08 -7.0056183e-08 -4.5887044e-08 -515.5953 0 Loop time of 1.19031 on 1 procs for 1027 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 = -515.591906935 -515.59529618 -515.59529618 Force two-norm initial, final = 0.797449 9.12546e-11 Force max component initial, final = 0.749984 5.53366e-11 Final line search alpha, max atom move = 1 5.53366e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0113 | 1.0113 | 1.0113 | 0.0 | 84.96 Neigh | 0.047299 | 0.047299 | 0.047299 | 0.0 | 3.97 Comm | 0.033988 | 0.033988 | 0.033988 | 0.0 | 2.86 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.08 Other | | 0.09652 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24857 ave 24857 max 24857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24857 Ave neighs/atom = 214.284 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220643 -515.73228 -515.73228 -197.4859 -20.301192 157.72872 -729.88523 -515.73228 0 220700 -515.73412 -515.73412 -16.865811 6.0520083 -56.416585 -0.23285695 -515.73412 0 220800 -515.7342 -515.7342 0.18412899 0.44175255 0.30767294 -0.19703852 -515.7342 0 220900 -515.7342 -515.7342 0.093388138 0.29368934 2.0800245 -2.0935494 -515.7342 0 221000 -515.7342 -515.7342 1.9675166 5.3942919 -1.5268713 2.0351294 -515.7342 0 221100 -515.7342 -515.7342 -0.10765063 -0.092384744 -0.10863119 -0.12193595 -515.7342 0 221200 -515.7342 -515.7342 0.040450689 -0.09841763 0.13734272 0.082426973 -515.7342 0 221300 -515.7342 -515.7342 0.026036098 0.034335435 0.022624604 0.021148256 -515.7342 0 221400 -515.7342 -515.7342 -0.0012299603 0.00050425648 -0.00048931577 -0.0037048215 -515.7342 0 221500 -515.7342 -515.7342 2.5443358e-07 -3.2707799e-07 8.101706e-07 2.8020812e-07 -515.7342 0 221550 -515.7342 -515.7342 -2.8026866e-08 -2.3983244e-08 -3.2626726e-08 -2.7470628e-08 -515.7342 0 Loop time of 1.082 on 1 procs for 907 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 = -515.732279631 -515.734201748 -515.734201748 Force two-norm initial, final = 0.621556 4.77348e-11 Force max component initial, final = 0.576533 2.57662e-11 Final line search alpha, max atom move = 1 2.57662e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91994 | 0.91994 | 0.91994 | 0.0 | 85.02 Neigh | 0.041121 | 0.041121 | 0.041121 | 0.0 | 3.80 Comm | 0.030564 | 0.030564 | 0.030564 | 0.0 | 2.82 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.08 Other | | 0.08931 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221550 -515.82973 -515.82973 -140.94672 -159.01877 236.9213 -500.74268 -515.82973 0 221600 -515.83057 -515.83057 7.1577162 -43.360333 23.054365 41.779117 -515.83057 0 221700 -515.83061 -515.83061 0.045338617 -1.0499902 -0.16454428 1.3505503 -515.83061 0 221800 -515.83061 -515.83061 0.034829862 0.022064712 -0.026435122 0.10886 -515.83061 0 221846 -515.83061 -515.83061 0.012272387 0.11990102 0.018166653 -0.10125051 -515.83061 0 Loop time of 0.352839 on 1 procs for 296 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 = -515.829727069 -515.830611146 -515.830611146 Force two-norm initial, final = 0.474476 0.000127315 Force max component initial, final = 0.395475 9.46887e-05 Final line search alpha, max atom move = 1 9.46887e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28669 | 0.28669 | 0.28669 | 0.0 | 81.25 Neigh | 0.02736 | 0.02736 | 0.02736 | 0.0 | 7.75 Comm | 0.01065 | 0.01065 | 0.01065 | 0.0 | 3.02 Output | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.02 Modify | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.08 Other | | 0.0278 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221846 -515.88191 -515.88191 -89.950358 -301.97724 309.13471 -277.00855 -515.88191 0 221900 -515.8822 -515.8822 1.0011559 4.1037628 -6.8581768 5.7578816 -515.8822 0 222000 -515.88221 -515.88221 0.34935956 0.15375802 -0.87087348 1.7651941 -515.88221 0 222100 -515.88221 -515.88221 0.09983662 0.60738683 -0.21787284 -0.090004128 -515.88221 0 222200 -515.88221 -515.88221 0.082526521 0.099982667 0.080381286 0.067215611 -515.88221 0 222300 -515.88221 -515.88221 0.00076302614 -0.021425336 0.018620156 0.0050942591 -515.88221 0 222361 -515.88221 -515.88221 0.0091694482 0.017013515 0.002139424 0.0083554054 -515.88221 0 Loop time of 0.575646 on 1 procs for 515 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.881913602 -515.882205389 -515.882205389 Force two-norm initial, final = 0.411925 1.5376e-05 Force max component initial, final = 0.244123 1.34364e-05 Final line search alpha, max atom move = 1 1.34364e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49629 | 0.49629 | 0.49629 | 0.0 | 86.21 Neigh | 0.015661 | 0.015661 | 0.015661 | 0.0 | 2.72 Comm | 0.016039 | 0.016039 | 0.016039 | 0.0 | 2.79 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.09 Other | | 0.04702 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 222361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222361 -515.89062 -515.89062 -44.541185 -429.05798 366.38697 -70.952544 -515.89062 0 222400 -515.8907 -515.8907 -3.2940603 -8.9444324 -0.49847226 -0.43927635 -515.8907 0 222500 -515.8907 -515.8907 0.63507434 -0.73053618 1.5923503 1.0434089 -515.8907 0 222600 -515.8907 -515.8907 0.17112791 0.33480896 -0.30781794 0.48639271 -515.8907 0 222686 -515.8907 -515.8907 0.075989495 0.068210915 0.05782244 0.10193513 -515.8907 0 Loop time of 0.375106 on 1 procs for 325 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 = -515.890621399 -515.890704518 -515.890704518 Force two-norm initial, final = 0.44951 0.000128448 Force max component initial, final = 0.338807 8.04929e-05 Final line search alpha, max atom move = 1 8.04929e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3306 | 0.3306 | 0.3306 | 0.0 | 88.13 Neigh | 0.0022871 | 0.0022871 | 0.0022871 | 0.0 | 0.61 Comm | 0.010113 | 0.010113 | 0.010113 | 0.0 | 2.70 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.08 Other | | 0.03173 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 222686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222686 -515.86119 -515.86119 -2.9225712 -521.00263 404.13608 108.09883 -515.86119 0 222700 -515.86133 -515.86133 16.910704 0.32750936 53.894977 -3.4903743 -515.86133 0 222800 -515.86133 -515.86133 1.5297854 0.52938561 2.9681674 1.0918032 -515.86133 0 222900 -515.86133 -515.86133 -0.0067248527 -0.011036582 0.00039456446 -0.0095325402 -515.86133 0 223000 -515.86133 -515.86133 -1.0391622e-05 -9.1235246e-05 9.7047145e-05 -3.6986764e-05 -515.86133 0 223100 -515.86133 -515.86133 -6.1987534e-10 -2.649202e-10 -4.7592363e-09 3.1645305e-09 -515.86133 0 223149 -515.86133 -515.86133 -2.2830985e-08 -6.1604854e-09 -3.4131301e-08 -2.8201167e-08 -515.86133 0 Loop time of 0.524701 on 1 procs for 463 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 = -515.861186486 -515.861333454 -515.861333454 Force two-norm initial, final = 0.529014 4.24038e-11 Force max component initial, final = 0.411401 2.69456e-11 Final line search alpha, max atom move = 1 2.69456e-11 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45461 | 0.45461 | 0.45461 | 0.0 | 86.64 Neigh | 0.011704 | 0.011704 | 0.011704 | 0.0 | 2.23 Comm | 0.014628 | 0.014628 | 0.014628 | 0.0 | 2.79 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.08 Other | | 0.0432 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24881 ave 24881 max 24881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24881 Ave neighs/atom = 214.491 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 : 223149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223149 -515.79274 -515.79274 87.706671 28.529241 -98.176114 332.76689 -515.79274 0 223200 -515.79313 -515.79313 8.6733413 8.8109997 -1.5543466 18.763371 -515.79313 0 223300 -515.79314 -515.79314 -0.35763867 -0.0016028998 -0.60997915 -0.46133395 -515.79314 0 223400 -515.79314 -515.79314 -0.029363517 -0.038320463 0.040375068 -0.090145156 -515.79314 0 223500 -515.79314 -515.79314 -0.00045360017 -0.0012075663 0.00022229703 -0.00037553118 -515.79314 0 223600 -515.79314 -515.79314 -5.3462832e-07 -6.9870262e-08 -1.6441849e-07 -1.3695962e-06 -515.79314 0 223656 -515.79314 -515.79314 -1.457988e-08 -9.1405392e-09 -8.4240335e-09 -2.6175067e-08 -515.79314 0 Loop time of 0.557332 on 1 procs for 507 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 = -515.79274197 -515.793139615 -515.793139615 Force two-norm initial, final = 0.290057 2.39448e-11 Force max component initial, final = 0.262764 2.06675e-11 Final line search alpha, max atom move = 1 2.06675e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47638 | 0.47638 | 0.47638 | 0.0 | 85.47 Neigh | 0.019112 | 0.019112 | 0.019112 | 0.0 | 3.43 Comm | 0.01594 | 0.01594 | 0.01594 | 0.0 | 2.86 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.08 Other | | 0.04534 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24881 ave 24881 max 24881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24881 Ave neighs/atom = 214.491 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 : 223656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223656 -515.72059 -515.72059 42.19302 -551.37218 369.29584 308.6554 -515.72059 0 223700 -515.72106 -515.72106 25.061131 -28.193663 34.77349 68.603564 -515.72106 0 223800 -515.72107 -515.72107 -0.12384902 -1.7315804 1.0832887 0.27674462 -515.72107 0 223900 -515.72107 -515.72107 -0.34172983 -0.13998832 -0.83843513 -0.046766048 -515.72107 0 224000 -515.72107 -515.72107 -0.189213 0.1016745 -0.27767404 -0.39163945 -515.72107 0 224100 -515.72107 -515.72107 0.0017081176 -0.026762764 -0.0014728138 0.03335993 -515.72107 0 224200 -515.72107 -515.72107 0.00073503482 0.00085752661 0.00056995544 0.00077762242 -515.72107 0 224300 -515.72107 -515.72107 8.5486964e-07 2.6454769e-06 7.8220801e-07 -8.6307603e-07 -515.72107 0 224400 -515.72107 -515.72107 -2.0912219e-08 -6.2411734e-08 -6.476972e-08 6.4444797e-08 -515.72107 0 224500 -515.72107 -515.72107 1.2851612e-08 8.6574668e-09 1.3316711e-08 1.6580657e-08 -515.72107 0 224502 -515.72107 -515.72107 -1.1471819e-08 -1.5378777e-08 1.1248807e-08 -3.0285487e-08 -515.72107 0 Loop time of 0.967871 on 1 procs for 846 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 = -515.720590384 -515.721072408 -515.721072408 Force two-norm initial, final = 0.585676 2.933e-11 Force max component initial, final = 0.435409 2.3914e-11 Final line search alpha, max atom move = 1 2.3914e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84158 | 0.84158 | 0.84158 | 0.0 | 86.95 Neigh | 0.018811 | 0.018811 | 0.018811 | 0.0 | 1.94 Comm | 0.026523 | 0.026523 | 0.026523 | 0.0 | 2.74 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.09 Other | | 0.07994 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24858 ave 24858 max 24858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24858 Ave neighs/atom = 214.293 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224502 -515.62966 -515.62966 83.659171 -536.26407 365.74341 421.49817 -515.62966 0 224600 -515.63044 -515.63044 -3.255464 -3.1147592 -5.807667 -0.84396569 -515.63044 0 224700 -515.63044 -515.63044 -1.4252924 -2.5653318 -1.3761546 -0.33439089 -515.63044 0 224800 -515.63044 -515.63044 -1.0287113 -1.6883617 -0.45061478 -0.94715753 -515.63044 0 224900 -515.63044 -515.63044 -0.0020830352 -0.019029754 0.014936743 -0.0021560942 -515.63044 0 224976 -515.63044 -515.63044 -0.005821895 -0.0053375914 -0.009230922 -0.0028971716 -515.63044 0 Loop time of 0.576127 on 1 procs for 474 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 = -515.629664269 -515.630439412 -515.630439412 Force two-norm initial, final = 0.623414 9.86891e-06 Force max component initial, final = 0.423495 7.28907e-06 Final line search alpha, max atom move = 1 7.28907e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48297 | 0.48297 | 0.48297 | 0.0 | 83.83 Neigh | 0.028892 | 0.028892 | 0.028892 | 0.0 | 5.01 Comm | 0.016736 | 0.016736 | 0.016736 | 0.0 | 2.90 Output | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.12 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.07 Other | | 0.04642 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24862 ave 24862 max 24862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24862 Ave neighs/atom = 214.328 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224976 -515.53066 -515.53066 126.65396 -467.1145 342.52434 504.55204 -515.53066 0 225000 -515.53159 -515.53159 -44.728159 77.211817 -43.872671 -167.52362 -515.53159 0 225100 -515.53167 -515.53167 1.0170084 0.38146626 0.92963444 1.7399245 -515.53167 0 225200 -515.53167 -515.53167 -0.66827591 -1.7181021 -0.5533264 0.26660082 -515.53167 0 225300 -515.53167 -515.53167 -0.15723516 -0.32743488 -0.89918003 0.75490943 -515.53167 0 225400 -515.53167 -515.53167 -0.19195155 -0.55487494 -0.35312143 0.33214172 -515.53167 0 225500 -515.53167 -515.53167 0.013999107 0.0087627288 0.018272976 0.014961615 -515.53167 0 225600 -515.53167 -515.53167 3.2786595e-05 0.00034562699 -0.00012197758 -0.00012528962 -515.53167 0 225700 -515.53167 -515.53167 -7.3176855e-07 -7.8376822e-07 -8.0150816e-07 -6.1002926e-07 -515.53167 0 225797 -515.53167 -515.53167 -1.7826867e-08 -9.9461168e-09 -1.8784842e-08 -2.4749641e-08 -515.53167 0 Loop time of 0.936519 on 1 procs for 821 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 = -515.530663941 -515.531671344 -515.531671344 Force two-norm initial, final = 0.62241 2.94657e-11 Force max component initial, final = 0.39848 1.95449e-11 Final line search alpha, max atom move = 1 1.95449e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80852 | 0.80852 | 0.80852 | 0.0 | 86.33 Neigh | 0.02461 | 0.02461 | 0.02461 | 0.0 | 2.63 Comm | 0.02571 | 0.02571 | 0.02571 | 0.0 | 2.75 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.08 Other | | 0.07674 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24858 ave 24858 max 24858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24858 Ave neighs/atom = 214.293 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225797 -515.43364 -515.43364 166.55861 -356.2897 302.33001 553.63553 -515.43364 0 225800 -515.43381 -515.43381 84.886946 2.5592017 -220.38404 472.48567 -515.43381 0 225900 -515.43475 -515.43475 7.656395 6.2503521 15.970408 0.74842458 -515.43475 0 226000 -515.43476 -515.43476 1.09082 1.5959954 1.6066798 0.069784673 -515.43476 0 226100 -515.43476 -515.43476 1.567193 1.2951707 1.2473542 2.159054 -515.43476 0 226200 -515.43476 -515.43476 -0.12700551 0.0024392925 -0.18787597 -0.19557986 -515.43476 0 226300 -515.43476 -515.43476 0.19716234 0.18572648 0.21209284 0.19366771 -515.43476 0 226400 -515.43476 -515.43476 -0.011138392 -0.063959776 -0.041645936 0.072190534 -515.43476 0 226493 -515.43476 -515.43476 -0.0053560597 -0.011325447 -0.019528988 0.014786256 -515.43476 0 Loop time of 0.792313 on 1 procs for 696 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 = -515.433643754 -515.434759166 -515.434759166 Force two-norm initial, final = 0.589803 2.15925e-05 Force max component initial, final = 0.437291 1.54258e-05 Final line search alpha, max atom move = 1 1.54258e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.676 | 0.676 | 0.676 | 0.0 | 85.32 Neigh | 0.029545 | 0.029545 | 0.029545 | 0.0 | 3.73 Comm | 0.022837 | 0.022837 | 0.022837 | 0.0 | 2.88 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.08 Other | | 0.06316 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24861 ave 24861 max 24861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24861 Ave neighs/atom = 214.319 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226493 -515.34722 -515.34722 192.73996 -229.41602 248.73477 558.90112 -515.34722 0 226500 -515.34788 -515.34788 -19.136575 -7.4473908 -62.498718 12.536382 -515.34788 0 226600 -515.34826 -515.34826 -2.8724689 2.1080829 8.5952603 -19.32075 -515.34826 0 226700 -515.34827 -515.34827 3.9569806 7.0447253 1.5207743 3.3054422 -515.34827 0 226800 -515.34827 -515.34827 -0.58041213 -0.37811472 -2.2480294 0.88490769 -515.34827 0 226900 -515.34827 -515.34827 0.044035111 0.16720586 0.081433507 -0.11653403 -515.34827 0 227000 -515.34827 -515.34827 7.4196062e-05 0.00022238685 -0.00026651212 0.00026671346 -515.34827 0 227100 -515.34827 -515.34827 7.1726055e-07 1.3264437e-06 -8.1033516e-07 1.6356731e-06 -515.34827 0 227184 -515.34827 -515.34827 -1.1763962e-07 -1.2511999e-07 -9.4600703e-08 -1.3319818e-07 -515.34827 0 Loop time of 0.789808 on 1 procs for 691 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 = -515.347216415 -515.348269468 -515.348269468 Force two-norm initial, final = 0.533246 1.63665e-10 Force max component initial, final = 0.441512 1.05217e-10 Final line search alpha, max atom move = 1 1.05217e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67633 | 0.67633 | 0.67633 | 0.0 | 85.63 Neigh | 0.028939 | 0.028939 | 0.028939 | 0.0 | 3.66 Comm | 0.02174 | 0.02174 | 0.02174 | 0.0 | 2.75 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.09 Other | | 0.06198 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24853 ave 24853 max 24853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24853 Ave neighs/atom = 214.25 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227184 -515.27794 -515.27794 192.69215 -123.04812 185.6287 515.49587 -515.27794 0 227200 -515.27858 -515.27858 -17.326237 -17.237094 3.6977077 -38.439326 -515.27858 0 227300 -515.27876 -515.27876 -7.0596646 -4.843919 -12.163649 -4.1714262 -515.27876 0 227400 -515.27876 -515.27876 1.7526472 2.5129441 1.9245712 0.8204263 -515.27876 0 227500 -515.27876 -515.27876 -0.032539016 0.41537678 0.3911851 -0.90417893 -515.27876 0 227600 -515.27876 -515.27876 -0.07620932 -0.011629202 -0.075187202 -0.14181156 -515.27876 0 227683 -515.27876 -515.27876 0.00028270768 0.0063707693 -0.0050490955 -0.00047355083 -515.27876 0 Loop time of 0.633534 on 1 procs for 499 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 = -515.277938254 -515.278758876 -515.278758876 Force two-norm initial, final = 0.457727 6.64555e-06 Force max component initial, final = 0.40729 5.03458e-06 Final line search alpha, max atom move = 1 5.03458e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53484 | 0.53484 | 0.53484 | 0.0 | 84.42 Neigh | 0.030522 | 0.030522 | 0.030522 | 0.0 | 4.82 Comm | 0.017597 | 0.017597 | 0.017597 | 0.0 | 2.78 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.08 Other | | 0.04994 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24853 ave 24853 max 24853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24853 Ave neighs/atom = 214.25 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227683 -515.23015 -515.23015 166.31902 -48.092711 117.37725 429.67253 -515.23015 0 227700 -515.23053 -515.23053 -5.6075713 -142.94292 73.979165 52.141038 -515.23053 0 227800 -515.23065 -515.23065 2.4660204 2.8976168 1.6445878 2.8558566 -515.23065 0 227900 -515.23065 -515.23065 0.077957437 1.4176938 -1.2649982 0.081176623 -515.23065 0 228000 -515.23065 -515.23065 0.054463953 -0.20123108 0.019541969 0.34508097 -515.23065 0 228100 -515.23065 -515.23065 0.010472397 -0.028784867 0.098445171 -0.038243114 -515.23065 0 228200 -515.23065 -515.23065 0.0027519425 0.01935474 -0.0025269146 -0.0085719977 -515.23065 0 228232 -515.23065 -515.23065 0.00020232352 -0.0011879799 0.0023486641 -0.00055371361 -515.23065 0 Loop time of 0.668634 on 1 procs for 549 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 = -515.230151848 -515.230648909 -515.230648909 Force two-norm initial, final = 0.363161 2.19571e-06 Force max component initial, final = 0.339538 1.85625e-06 Final line search alpha, max atom move = 1 1.85625e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56703 | 0.56703 | 0.56703 | 0.0 | 84.80 Neigh | 0.027008 | 0.027008 | 0.027008 | 0.0 | 4.04 Comm | 0.019331 | 0.019331 | 0.019331 | 0.0 | 2.89 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.08 Other | | 0.05459 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24856 ave 24856 max 24856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24856 Ave neighs/atom = 214.276 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228232 -515.20609 -515.20609 116.0261 -7.6108248 46.676302 309.01281 -515.20609 0 228300 -515.20628 -515.20628 2.920697 3.8441555 5.6934199 -0.77548446 -515.20628 0 228400 -515.20629 -515.20629 2.083909 3.2415494 2.2699421 0.74023552 -515.20629 0 228500 -515.20629 -515.20629 2.4935359 3.8091735 3.0791596 0.59227475 -515.20629 0 228600 -515.20629 -515.20629 -2.0541044 -1.727952 -2.2808541 -2.1535071 -515.20629 0 228700 -515.20629 -515.20629 -2.0028277 -2.3805766 -0.85491888 -2.7729877 -515.20629 0 228800 -515.20629 -515.20629 -0.024851255 0.40989234 -0.18842261 -0.2960235 -515.20629 0 228900 -515.20629 -515.20629 0.069120649 -0.01569576 0.0049986523 0.21805906 -515.20629 0 229000 -515.20629 -515.20629 0.010427729 0.0056122739 0.013495597 0.012175317 -515.20629 0 229100 -515.20629 -515.20629 -1.106371e-06 -3.8905747e-06 -1.5573232e-06 2.128785e-06 -515.20629 0 229116 -515.20629 -515.20629 -1.8644907e-06 -3.1885575e-07 -9.5446963e-07 -4.3201467e-06 -515.20629 0 Loop time of 1.0233 on 1 procs for 884 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 = -515.206093018 -515.20629253 -515.20629253 Force two-norm initial, final = 0.250873 4.02676e-09 Force max component initial, final = 0.244224 3.4143e-09 Final line search alpha, max atom move = 1 3.4143e-09 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90047 | 0.90047 | 0.90047 | 0.0 | 88.00 Neigh | 0.011729 | 0.011729 | 0.011729 | 0.0 | 1.15 Comm | 0.027072 | 0.027072 | 0.027072 | 0.0 | 2.65 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.09 Other | | 0.08295 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776 ave 4776 max 4776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 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 : 229116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229116 -515.20638 -515.20638 48.854368 7.6735626 -24.270988 163.16053 -515.20638 0 229200 -515.20642 -515.20642 1.4781907 1.3976391 0.96072799 2.076205 -515.20642 0 229300 -515.20642 -515.20642 -0.61877845 -2.1281246 0.40397645 -0.13218721 -515.20642 0 229400 -515.20642 -515.20642 0.004198152 0.036187931 0.23656335 -0.26015683 -515.20642 0 229497 -515.20642 -515.20642 0.03764752 0.040263674 0.03512802 0.037550868 -515.20642 0 Loop time of 0.451049 on 1 procs for 381 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 = -515.206375088 -515.206416886 -515.206416886 Force two-norm initial, final = 0.13214 5.33269e-05 Force max component initial, final = 0.128964 3.18261e-05 Final line search alpha, max atom move = 1 3.18261e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38969 | 0.38969 | 0.38969 | 0.0 | 86.40 Neigh | 0.012987 | 0.012987 | 0.012987 | 0.0 | 2.88 Comm | 0.012241 | 0.012241 | 0.012241 | 0.0 | 2.71 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.09 Other | | 0.03568 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24868 ave 24868 max 24868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24868 Ave neighs/atom = 214.379 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 : 229497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229497 -515.23038 -515.23038 -17.291133 30.087676 -91.800313 9.8392381 -515.23038 0 229500 -515.23043 -515.23043 -76.828849 -326.57322 36.33645 59.750227 -515.23043 0 229600 -515.23047 -515.23047 -0.64842496 -2.761974 0.65200381 0.16469527 -515.23047 0 229700 -515.23047 -515.23047 -0.17577504 -0.71898426 1.670973 -1.4793139 -515.23047 0 229800 -515.23047 -515.23047 0.55839477 0.90191549 0.61540764 0.1578612 -515.23047 0 229900 -515.23047 -515.23047 0.00010011901 -6.9957789e-05 7.8125591e-05 0.00029218922 -515.23047 0 230000 -515.23047 -515.23047 4.3496172e-08 -6.6366763e-07 -1.8586188e-07 9.8001803e-07 -515.23047 0 230048 -515.23047 -515.23047 9.3108702e-08 1.6890939e-07 1.3088194e-07 -2.0465228e-08 -515.23047 0 Loop time of 0.633959 on 1 procs for 551 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 = -515.230383786 -515.230467054 -515.230467054 Force two-norm initial, final = 0.0921687 1.70667e-10 Force max component initial, final = 0.0725628 1.33509e-10 Final line search alpha, max atom move = 1 1.33509e-10 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55507 | 0.55507 | 0.55507 | 0.0 | 87.56 Neigh | 0.0095522 | 0.0095522 | 0.0095522 | 0.0 | 1.51 Comm | 0.016651 | 0.016651 | 0.016651 | 0.0 | 2.63 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.09 Other | | 0.05201 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24860 ave 24860 max 24860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24860 Ave neighs/atom = 214.31 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230048 -515.27633 -515.27633 -70.047583 77.107574 -154.8224 -132.42792 -515.27633 0 230100 -515.27661 -515.27661 -2.3447945 -10.917316 6.0954627 -2.2125299 -515.27661 0 230200 -515.27662 -515.27662 -9.8548731 -6.4895845 -16.860327 -6.2147077 -515.27662 0 230300 -515.27662 -515.27662 0.25625985 0.49697249 0.0041680359 0.26763904 -515.27662 0 230400 -515.27662 -515.27662 0.075643918 0.16063774 -0.21464367 0.28093769 -515.27662 0 230500 -515.27662 -515.27662 -0.00062798165 -0.00015894005 -0.00038400317 -0.0013410017 -515.27662 0 230600 -515.27662 -515.27662 -7.9277764e-06 -6.2131552e-06 -9.198262e-06 -8.371912e-06 -515.27662 0 230620 -515.27662 -515.27662 -3.5276751e-07 7.0221701e-06 9.5072438e-06 -1.7587716e-05 -515.27662 0 Loop time of 0.669242 on 1 procs for 572 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 = -515.27632791 -515.276616724 -515.276616724 Force two-norm initial, final = 0.192369 3.01623e-08 Force max component initial, final = 0.122375 1.39015e-08 Final line search alpha, max atom move = 1 1.39015e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5872 | 0.5872 | 0.5872 | 0.0 | 87.74 Neigh | 0.0092854 | 0.0092854 | 0.0092854 | 0.0 | 1.39 Comm | 0.017651 | 0.017651 | 0.017651 | 0.0 | 2.64 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.09 Other | | 0.05439 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24877 ave 24877 max 24877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24877 Ave neighs/atom = 214.457 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 : 230620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230620 -515.34091 -515.34091 -103.37882 153.78381 -213.0658 -250.85446 -515.34091 0 230700 -515.34146 -515.34146 -2.0098409 -3.2376141 -0.39505853 -2.39685 -515.34146 0 230800 -515.34147 -515.34147 0.37630438 2.5422143 -0.078186016 -1.3351151 -515.34147 0 230900 -515.34147 -515.34147 1.3538226 0.14420772 1.5681698 2.3490904 -515.34147 0 231000 -515.34147 -515.34147 0.50366611 0.028939866 0.70806361 0.77399486 -515.34147 0 231100 -515.34147 -515.34147 -0.0011415093 -5.6395016e-05 -0.00061591872 -0.002752214 -515.34147 0 231200 -515.34147 -515.34147 -4.7077931e-07 1.3722328e-07 -8.2761863e-06 6.7266251e-06 -515.34147 0 231300 -515.34147 -515.34147 -1.8010347e-08 -3.1325336e-08 -8.9016681e-08 6.6310976e-08 -515.34147 0 231395 -515.34147 -515.34147 -8.7354777e-09 -6.4470614e-09 -6.7642851e-09 -1.2995087e-08 -515.34147 0 Loop time of 0.934263 on 1 procs for 775 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 = -515.340914647 -515.341472659 -515.341472659 Force two-norm initial, final = 0.308435 1.7118e-11 Force max component initial, final = 0.198266 1.02709e-11 Final line search alpha, max atom move = 1 1.02709e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8097 | 0.8097 | 0.8097 | 0.0 | 86.67 Neigh | 0.022249 | 0.022249 | 0.022249 | 0.0 | 2.38 Comm | 0.025009 | 0.025009 | 0.025009 | 0.0 | 2.68 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.09 Other | | 0.07637 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24882 ave 24882 max 24882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24882 Ave neighs/atom = 214.5 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231395 -515.41918 -515.41918 -115.3495 256.16939 -264.85271 -337.36518 -515.41918 0 231400 -515.41973 -515.41973 81.51709 147.92882 11.825739 84.796713 -515.41973 0 231500 -515.41995 -515.41995 26.018136 39.716278 25.408209 12.929923 -515.41995 0 231600 -515.41996 -515.41996 0.22918824 -0.37709666 1.5144595 -0.44979811 -515.41996 0 231700 -515.41996 -515.41996 -0.12438299 -0.13096726 -0.16429971 -0.077881997 -515.41996 0 231753 -515.41996 -515.41996 -0.042948522 -0.038208982 -0.057271146 -0.033365439 -515.41996 0 Loop time of 0.454675 on 1 procs for 358 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 = -515.41917672 -515.419955738 -515.419955738 Force two-norm initial, final = 0.415163 7.2995e-05 Force max component initial, final = 0.266613 4.52588e-05 Final line search alpha, max atom move = 1 4.52588e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36822 | 0.36822 | 0.36822 | 0.0 | 80.99 Neigh | 0.039305 | 0.039305 | 0.039305 | 0.0 | 8.64 Comm | 0.013345 | 0.013345 | 0.013345 | 0.0 | 2.94 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.08 Other | | 0.03337 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24902 ave 24902 max 24902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24902 Ave neighs/atom = 214.672 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231753 -515.50429 -515.50429 -111.99667 357.45513 -307.65281 -385.79232 -515.50429 0 231800 -515.50514 -515.50514 2.3414786 33.581386 -19.920407 -6.6365425 -515.50514 0 231900 -515.50517 -515.50517 -1.7951716 -2.0531782 -3.0051635 -0.32717304 -515.50517 0 232000 -515.50517 -515.50517 -0.40601043 -0.027692473 0.20427801 -1.3946168 -515.50517 0 232100 -515.50517 -515.50517 -0.42477801 -0.39211626 -0.84411892 -0.038098859 -515.50517 0 232200 -515.50517 -515.50517 -0.0011943394 0.0004099712 -0.0058498187 0.0018568293 -515.50517 0 232300 -515.50517 -515.50517 0.00025452518 0.00022800638 0.00019345016 0.00034211901 -515.50517 0 232400 -515.50517 -515.50517 4.25753e-05 -2.3752626e-06 0.00012050529 9.5958734e-06 -515.50517 0 232500 -515.50517 -515.50517 -6.2962349e-08 -3.4452811e-07 -5.1928214e-07 6.749232e-07 -515.50517 0 232523 -515.50517 -515.50517 7.0029464e-09 8.7082393e-09 2.1683131e-09 1.0132287e-08 -515.50517 0 Loop time of 0.913785 on 1 procs for 770 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 = -515.504294169 -515.5051668 -515.5051668 Force two-norm initial, final = 0.499202 1.38821e-11 Force max component initial, final = 0.304846 8.00674e-12 Final line search alpha, max atom move = 1 8.00674e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79575 | 0.79575 | 0.79575 | 0.0 | 87.08 Neigh | 0.019391 | 0.019391 | 0.019391 | 0.0 | 2.12 Comm | 0.024935 | 0.024935 | 0.024935 | 0.0 | 2.73 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.08 Other | | 0.07281 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24934 ave 24934 max 24934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24934 Ave neighs/atom = 214.948 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232523 -515.5877 -515.5877 -94.734895 441.11398 -337.49549 -387.82318 -515.5877 0 232600 -515.58847 -515.58847 -7.7996276 -15.239468 11.386867 -19.546282 -515.58847 0 232700 -515.5885 -515.5885 -0.092567982 -0.42030249 -0.19313766 0.3357362 -515.5885 0 232800 -515.5885 -515.5885 -0.1126831 -0.46139641 -0.6972416 0.82058872 -515.5885 0 232900 -515.5885 -515.5885 -1.2483994 -1.3899198 -1.3042475 -1.051031 -515.5885 0 233000 -515.5885 -515.5885 0.0097567473 -0.0071669129 0.01076654 0.025670615 -515.5885 0 233100 -515.5885 -515.5885 -4.3425848e-05 0.00052829672 -7.0388863e-05 -0.0005881854 -515.5885 0 233200 -515.5885 -515.5885 4.7363885e-06 2.0475761e-05 -2.8460229e-05 2.2193633e-05 -515.5885 0 233300 -515.5885 -515.5885 7.9121842e-08 -1.4464378e-07 3.5128261e-07 3.0726688e-08 -515.5885 0 233316 -515.5885 -515.5885 -1.1613486e-08 -9.5506615e-09 -1.200586e-08 -1.3283938e-08 -515.5885 0 Loop time of 0.938086 on 1 procs for 793 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 = -515.587698095 -515.588495244 -515.588495244 Force two-norm initial, final = 0.548974 1.73557e-11 Force max component initial, final = 0.348519 1.04962e-11 Final line search alpha, max atom move = 1 1.04962e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80054 | 0.80054 | 0.80054 | 0.0 | 85.34 Neigh | 0.037867 | 0.037867 | 0.037867 | 0.0 | 4.04 Comm | 0.026117 | 0.026117 | 0.026117 | 0.0 | 2.78 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.08 Other | | 0.07266 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24926 ave 24926 max 24926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24926 Ave neighs/atom = 214.879 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233316 -515.65964 -515.65964 -66.242504 492.51137 -350.99791 -340.24097 -515.65964 0 233400 -515.66022 -515.66022 -0.22294809 -1.8550476 1.9174068 -0.73120343 -515.66022 0 233500 -515.66022 -515.66022 0.32083634 0.41154808 0.005953143 0.54500779 -515.66022 0 233600 -515.66022 -515.66022 0.11144727 0.16124349 -0.090451861 0.26355017 -515.66022 0 233700 -515.66022 -515.66022 0.00012268758 1.1717839e-05 -0.0012132335 0.0015695784 -515.66022 0 233800 -515.66022 -515.66022 2.4502404e-06 -7.9724211e-05 8.3327425e-05 3.7475067e-06 -515.66022 0 233882 -515.66022 -515.66022 4.6168788e-08 9.0596812e-08 4.9437645e-08 -1.5280919e-09 -515.66022 0 Loop time of 0.691822 on 1 procs for 566 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 = -515.659640506 -515.660218976 -515.660218976 Force two-norm initial, final = 0.557102 8.74157e-11 Force max component initial, final = 0.389087 7.15487e-11 Final line search alpha, max atom move = 1 7.15487e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59797 | 0.59797 | 0.59797 | 0.0 | 86.43 Neigh | 0.017769 | 0.017769 | 0.017769 | 0.0 | 2.57 Comm | 0.018626 | 0.018626 | 0.018626 | 0.0 | 2.69 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.09 Other | | 0.05676 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24927 ave 24927 max 24927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24927 Ave neighs/atom = 214.888 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 : 233882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233882 -515.71013 -515.71013 -30.534267 499.54329 -345.69397 -245.45212 -515.71013 0 233900 -515.71039 -515.71039 -0.63089449 34.562927 -109.05546 72.599849 -515.71039 0 234000 -515.71043 -515.71043 0.41485685 -1.7655341 0.58540549 2.4246992 -515.71043 0 234100 -515.71043 -515.71043 0.092033491 0.066729943 0.39419515 -0.18482462 -515.71043 0 234200 -515.71043 -515.71043 0.70842194 1.0185337 0.91468213 0.19204998 -515.71043 0 234300 -515.71043 -515.71043 8.751431e-06 -0.00026654527 0.00019042312 0.00010237645 -515.71043 0 234400 -515.71043 -515.71043 -4.0627152e-08 3.2459001e-07 -5.5083703e-07 1.0436556e-07 -515.71043 0 234404 -515.71043 -515.71043 8.4435221e-08 9.3744359e-08 7.8183524e-08 8.1377781e-08 -515.71043 0 Loop time of 0.638473 on 1 procs for 522 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 = -515.710128815 -515.71043224 -515.71043224 Force two-norm initial, final = 0.521558 1.76109e-10 Force max component initial, final = 0.394612 7.40312e-11 Final line search alpha, max atom move = 1 7.40312e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54606 | 0.54606 | 0.54606 | 0.0 | 85.53 Neigh | 0.024262 | 0.024262 | 0.024262 | 0.0 | 3.80 Comm | 0.017459 | 0.017459 | 0.017459 | 0.0 | 2.73 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.08 Other | | 0.05007 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24951 ave 24951 max 24951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24951 Ave neighs/atom = 215.095 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234404 -515.73006 -515.73006 8.2304238 456.22731 -320.87852 -110.65752 -515.73006 0 234500 -515.73016 -515.73016 -0.29913894 -0.36080508 -0.6444138 0.10780205 -515.73016 0 234600 -515.73016 -515.73016 -0.047962881 -0.086542442 -0.056841888 -0.00050431297 -515.73016 0 234700 -515.73016 -515.73016 -0.18529521 -0.5254026 -0.038233534 0.0077504884 -515.73016 0 234800 -515.73016 -515.73016 0.00081406873 -4.2859703e-05 0.0019798357 0.00050523015 -515.73016 0 234900 -515.73016 -515.73016 6.2017909e-05 4.3526213e-05 8.1515681e-05 6.1011833e-05 -515.73016 0 235000 -515.73016 -515.73016 2.7846787e-08 8.2793831e-08 5.2335847e-08 -5.1589316e-08 -515.73016 0 235062 -515.73016 -515.73016 3.5460456e-08 -2.452385e-08 1.2056288e-07 1.034234e-08 -515.73016 0 Loop time of 0.763947 on 1 procs for 658 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 = -515.730064055 -515.730161826 -515.730161826 Force two-norm initial, final = 0.449736 1.01783e-10 Force max component initial, final = 0.360379 9.525e-11 Final line search alpha, max atom move = 1 9.525e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67047 | 0.67047 | 0.67047 | 0.0 | 87.76 Neigh | 0.0098042 | 0.0098042 | 0.0098042 | 0.0 | 1.28 Comm | 0.020234 | 0.020234 | 0.020234 | 0.0 | 2.65 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.08 Other | | 0.06267 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 235062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235062 -515.7124 -515.7124 47.014389 365.06614 -277.84166 53.818685 -515.7124 0 235100 -515.71249 -515.71249 -3.1100472 2.7593787 -9.0822444 -3.007276 -515.71249 0 235200 -515.7125 -515.7125 2.7850965 1.5606218 4.411387 2.3832805 -515.7125 0 235300 -515.7125 -515.7125 1.1652463 2.0792859 0.10610923 1.3103439 -515.7125 0 235400 -515.7125 -515.7125 -0.020313942 0.3106582 -0.33501291 -0.036587113 -515.7125 0 235500 -515.7125 -515.7125 -0.04937975 -0.051527687 -0.070885876 -0.025725687 -515.7125 0 235600 -515.7125 -515.7125 -1.9078183e-05 -0.00070098822 0.00075896027 -0.0001152066 -515.7125 0 235700 -515.7125 -515.7125 6.1100702e-06 6.4744777e-06 5.7230501e-06 6.1326827e-06 -515.7125 0 235800 -515.7125 -515.7125 6.6832797e-08 5.6161109e-08 6.918927e-08 7.5148013e-08 -515.7125 0 235878 -515.7125 -515.7125 -2.8937756e-08 -2.4723466e-08 -4.5725902e-08 -1.63639e-08 -515.7125 0 Loop time of 0.924591 on 1 procs for 816 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.712402887 -515.712495617 -515.712495617 Force two-norm initial, final = 0.367016 4.5646e-11 Force max component initial, final = 0.288368 3.61257e-11 Final line search alpha, max atom move = 1 3.61257e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82307 | 0.82307 | 0.82307 | 0.0 | 89.02 Neigh | 0.0017698 | 0.0017698 | 0.0017698 | 0.0 | 0.19 Comm | 0.024608 | 0.024608 | 0.024608 | 0.0 | 2.66 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.08 Other | | 0.07419 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24919 ave 24919 max 24919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24919 Ave neighs/atom = 214.819 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235878 -515.65315 -515.65315 84.103733 236.68657 -220.56772 236.19235 -515.65315 0 235900 -515.65351 -515.65351 -6.6612158 15.986915 -4.4624403 -31.508123 -515.65351 0 236000 -515.65354 -515.65354 10.872856 4.4812856 15.115111 13.022172 -515.65354 0 236100 -515.65354 -515.65354 1.6889509 2.4662434 2.5752817 0.02532749 -515.65354 0 236200 -515.65354 -515.65354 0.7943532 1.7714098 -0.32437346 0.93602323 -515.65354 0 236300 -515.65354 -515.65354 -0.11442103 -0.12292255 -0.043768866 -0.17657167 -515.65354 0 236400 -515.65354 -515.65354 -0.00019708037 -0.00015888155 -2.6396593e-05 -0.00040596298 -515.65354 0 236422 -515.65354 -515.65354 9.7012406e-06 1.3959087e-05 -0.00044876974 0.00046391437 -515.65354 0 Loop time of 0.668275 on 1 procs for 544 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 = -515.653152046 -515.653544306 -515.653544306 Force two-norm initial, final = 0.330598 5.17241e-07 Force max component initial, final = 0.186967 3.66453e-07 Final line search alpha, max atom move = 1 3.66453e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56975 | 0.56975 | 0.56975 | 0.0 | 85.26 Neigh | 0.027369 | 0.027369 | 0.027369 | 0.0 | 4.10 Comm | 0.018303 | 0.018303 | 0.018303 | 0.0 | 2.74 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.08 Other | | 0.05219 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24893 ave 24893 max 24893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24893 Ave neighs/atom = 214.595 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236422 -515.55207 -515.55207 117.8969 86.693485 -157.49079 424.48801 -515.55207 0 236500 -515.55311 -515.55311 12.115101 28.947492 6.7039167 0.69389595 -515.55311 0 236600 -515.55312 -515.55312 3.0091114 3.2487256 2.7363065 3.0423021 -515.55312 0 236700 -515.55312 -515.55312 -0.018107998 -0.61259212 0.42486566 0.13340247 -515.55312 0 236776 -515.55312 -515.55312 0.00020043966 -0.0048961539 0.0056663796 -0.00016890666 -515.55312 0 Loop time of 0.44779 on 1 procs for 354 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 = -515.552074877 -515.553120834 -515.553120834 Force two-norm initial, final = 0.395325 1.51654e-05 Force max component initial, final = 0.335341 4.47713e-06 Final line search alpha, max atom move = 1 4.47713e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37523 | 0.37523 | 0.37523 | 0.0 | 83.80 Neigh | 0.024725 | 0.024725 | 0.024725 | 0.0 | 5.52 Comm | 0.012418 | 0.012418 | 0.012418 | 0.0 | 2.77 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.08 Other | | 0.035 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24872 ave 24872 max 24872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24872 Ave neighs/atom = 214.414 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 : 236776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236776 -515.41297 -515.41297 152.10079 -60.526199 -94.183335 611.01189 -515.41297 0 236800 -515.41482 -515.41482 -30.470343 -29.798967 -9.8969504 -51.715111 -515.41482 0 236900 -515.41501 -515.41501 -7.462471 -8.4769071 -6.6053076 -7.3051984 -515.41501 0 237000 -515.41502 -515.41502 -0.77348826 -0.77247985 -0.60151154 -0.94647337 -515.41502 0 237100 -515.41502 -515.41502 -0.27114734 -0.092738822 0.44031105 -1.1610143 -515.41502 0 237200 -515.41502 -515.41502 -0.0032931503 0.0012214243 -0.0040510773 -0.0070497978 -515.41502 0 237284 -515.41502 -515.41502 -0.00028233022 -0.00060861038 0.00018835357 -0.00042673387 -515.41502 0 Loop time of 0.626552 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 = -515.412968117 -515.41501629 -515.41501629 Force two-norm initial, final = 0.533541 8.55774e-07 Force max component initial, final = 0.482749 4.80979e-07 Final line search alpha, max atom move = 1 4.80979e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52131 | 0.52131 | 0.52131 | 0.0 | 83.20 Neigh | 0.038555 | 0.038555 | 0.038555 | 0.0 | 6.15 Comm | 0.017776 | 0.017776 | 0.017776 | 0.0 | 2.84 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.07 Other | | 0.04833 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24852 ave 24852 max 24852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24852 Ave neighs/atom = 214.241 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237284 -515.24343 -515.24343 191.59272 -179.06891 -34.057607 787.90469 -515.24343 0 237300 -515.24634 -515.24634 -67.181225 -92.461045 -135.69651 26.61388 -515.24634 0 237400 -515.24675 -515.24675 6.8493934 7.2409528 -7.3779277 20.685155 -515.24675 0 237500 -515.24676 -515.24676 9.6690512 7.1915414 17.320682 4.4949303 -515.24676 0 237600 -515.24676 -515.24676 -0.14700013 0.45032847 -0.94591177 0.054582908 -515.24676 0 237700 -515.24676 -515.24676 0.0029380852 -0.0086502729 0.035368549 -0.01790402 -515.24676 0 237800 -515.24676 -515.24676 -0.00042789096 0.0037266308 -0.0023278156 -0.0026824881 -515.24676 0 237900 -515.24676 -515.24676 -3.8646177e-05 -4.3508271e-05 8.9152752e-06 -8.1345535e-05 -515.24676 0 237914 -515.24676 -515.24676 6.2261513e-06 -5.298781e-05 1.3514971e-05 5.8151293e-05 -515.24676 0 Loop time of 0.79945 on 1 procs for 630 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 = -515.243425652 -515.246759059 -515.246759059 Force two-norm initial, final = 0.689402 8.54275e-08 Force max component initial, final = 0.622613 4.59468e-08 Final line search alpha, max atom move = 1 4.59468e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65615 | 0.65615 | 0.65615 | 0.0 | 82.08 Neigh | 0.05724 | 0.05724 | 0.05724 | 0.0 | 7.16 Comm | 0.022791 | 0.022791 | 0.022791 | 0.0 | 2.85 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.08 Other | | 0.06248 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24828 ave 24828 max 24828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24828 Ave neighs/atom = 214.034 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237914 -515.05409 -515.05409 237.11529 -250.13118 18.737617 942.73944 -515.05409 0 238000 -515.05878 -515.05878 -14.859993 11.089252 -34.732899 -20.936333 -515.05878 0 238100 -515.05885 -515.05885 -2.0456309 -8.3940298 3.2318077 -0.97467062 -515.05885 0 238200 -515.05885 -515.05885 -1.0845258 0.78341228 -3.4846827 -0.55230702 -515.05885 0 238300 -515.05885 -515.05885 0.33030275 0.82212868 0.82849968 -0.6597201 -515.05885 0 238400 -515.05885 -515.05885 -0.00019622805 -0.00079507301 0.0025346576 -0.0023282687 -515.05885 0 238500 -515.05885 -515.05885 -0.00023025637 -0.00012723312 -0.00015405338 -0.00040948261 -515.05885 0 238529 -515.05885 -515.05885 -0.00075671696 -0.00062180373 -0.00098910553 -0.00065924162 -515.05885 0 Loop time of 0.770145 on 1 procs for 615 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 = -515.054088354 -515.058848886 -515.058848886 Force two-norm initial, final = 0.826727 1.0681e-06 Force max component initial, final = 0.745141 7.81968e-07 Final line search alpha, max atom move = 1 7.81968e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63091 | 0.63091 | 0.63091 | 0.0 | 81.92 Neigh | 0.056516 | 0.056516 | 0.056516 | 0.0 | 7.34 Comm | 0.023144 | 0.023144 | 0.023144 | 0.0 | 3.01 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.08 Other | | 0.05887 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 110 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238529 -514.85749 -514.85749 290.18131 -260.16547 61.51531 1069.1941 -514.85749 0 238600 -514.86357 -514.86357 -1.551035 -41.132187 24.822174 11.656908 -514.86357 0 238700 -514.86366 -514.86366 -0.67722907 -6.4810396 2.7567845 1.692568 -514.86366 0 238800 -514.86366 -514.86366 -0.50648866 -2.1096678 -0.48053549 1.0707373 -514.86366 0 238900 -514.86366 -514.86366 0.74920547 -3.0986686 6.3734719 -1.027187 -514.86366 0 239000 -514.86366 -514.86366 0.16987981 -0.37987214 0.60566971 0.28384184 -514.86366 0 239100 -514.86366 -514.86366 -0.1296173 6.3696125e-05 -0.32692065 -0.061994935 -514.86366 0 239200 -514.86366 -514.86366 -0.35599096 -0.29261588 -0.49084262 -0.28451439 -514.86366 0 239300 -514.86366 -514.86366 0.013458322 0.080629182 0.19401117 -0.23426538 -514.86366 0 239375 -514.86366 -514.86366 0.012387397 0.023073288 0.0088770626 0.0052118418 -514.86366 0 Loop time of 1.05001 on 1 procs for 846 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 = -514.857493769 -514.863664216 -514.863664216 Force two-norm initial, final = 0.930112 2.32099e-05 Force max component initial, final = 0.84536 1.82542e-05 Final line search alpha, max atom move = 1 1.82542e-05 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89081 | 0.89081 | 0.89081 | 0.0 | 84.84 Neigh | 0.042696 | 0.042696 | 0.042696 | 0.0 | 4.07 Comm | 0.029471 | 0.029471 | 0.029471 | 0.0 | 2.81 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.08 Other | | 0.08599 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 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 : 239375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239375 -514.66683 -514.66683 347.8447 -206.88102 94.09859 1156.3165 -514.66683 0 239400 -514.67306 -514.67306 -352.16026 -211.95368 -148.30072 -696.22639 -514.67306 0 239500 -514.67416 -514.67416 1.7324454 -3.8658075 6.0747821 2.9883617 -514.67416 0 239600 -514.67416 -514.67416 2.5944359 5.6026037 -1.5930803 3.7737842 -514.67416 0 239700 -514.67417 -514.67417 -0.016840455 -2.7413613 -0.40760918 3.0984491 -514.67417 0 239800 -514.67417 -514.67417 -1.6405052 -1.0904327 -2.3893013 -1.4417814 -514.67417 0 239900 -514.67417 -514.67417 -0.014542526 -0.0092259626 -0.0096601054 -0.02474151 -514.67417 0 240000 -514.67417 -514.67417 -8.5539521e-05 0.00028562136 0.00056168958 -0.0011039295 -514.67417 0 240100 -514.67417 -514.67417 3.4279702e-07 -2.2107283e-05 -2.3798249e-05 4.6933924e-05 -514.67417 0 240197 -514.67417 -514.67417 -1.8834799e-08 -4.0121492e-08 -1.591599e-07 1.4277699e-07 -514.67417 0 Loop time of 0.991633 on 1 procs for 822 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 = -514.666826263 -514.674166935 -514.674166935 Force two-norm initial, final = 0.991267 1.81186e-10 Force max component initial, final = 0.914631 1.25947e-10 Final line search alpha, max atom move = 1 1.25947e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84635 | 0.84635 | 0.84635 | 0.0 | 85.35 Neigh | 0.035139 | 0.035139 | 0.035139 | 0.0 | 3.54 Comm | 0.027403 | 0.027403 | 0.027403 | 0.0 | 2.76 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.08 Other | | 0.0817 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24780 ave 24780 max 24780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24780 Ave neighs/atom = 213.621 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 : 240197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240197 -514.49426 -514.49426 396.62653 -107.92794 115.01437 1182.7932 -514.49426 0 240200 -514.49561 -514.49561 867.52765 504.9902 -81.974559 2179.5673 -514.49561 0 240300 -514.50218 -514.50218 -26.12304 42.950425 -12.253242 -109.0663 -514.50218 0 240400 -514.5022 -514.5022 0.97112017 1.6867606 1.996312 -0.76971214 -514.5022 0 240500 -514.5022 -514.5022 -0.29454415 0.16827171 -0.32756209 -0.72434208 -514.5022 0 240600 -514.5022 -514.5022 0.00018801459 0.00066664066 0.00017495585 -0.00027755273 -514.5022 0 240610 -514.5022 -514.5022 0.00025395933 -0.0043205324 0.0039579907 0.0011244197 -514.5022 0 Loop time of 0.508531 on 1 procs for 413 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 = -514.49426178 -514.50219553 -514.50219553 Force two-norm initial, final = 1.00095 4.92091e-06 Force max component initial, final = 0.93608 3.42185e-06 Final line search alpha, max atom move = 1 3.42185e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41546 | 0.41546 | 0.41546 | 0.0 | 81.70 Neigh | 0.038901 | 0.038901 | 0.038901 | 0.0 | 7.65 Comm | 0.015005 | 0.015005 | 0.015005 | 0.0 | 2.95 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.08 Other | | 0.03867 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24784 ave 24784 max 24784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24784 Ave neighs/atom = 213.655 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240610 -514.34895 -514.34895 417.71553 1.7257399 117.3878 1134.033 -514.34895 0 240700 -514.3565 -514.3565 10.637477 5.2030482 20.310696 6.3986862 -514.3565 0 240800 -514.35657 -514.35657 -4.3539479 -1.6929305 -14.007292 2.6383783 -514.35657 0 240900 -514.35657 -514.35657 2.0900493 1.4347296 3.1319418 1.7034765 -514.35657 0 241000 -514.35657 -514.35657 0.57987161 0.65118876 0.55021727 0.5382088 -514.35657 0 241100 -514.35657 -514.35657 0.0083377535 0.0290855 -0.029120827 0.025048587 -514.35657 0 241200 -514.35657 -514.35657 0.026314963 0.024318699 0.019762716 0.034863472 -514.35657 0 241266 -514.35657 -514.35657 -0.0014058538 0.001062204 -0.0062860678 0.0010063024 -514.35657 0 Loop time of 0.822311 on 1 procs for 656 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 = -514.348946143 -514.35657002 -514.35657002 Force two-norm initial, final = 0.953732 5.33417e-06 Force max component initial, final = 0.898074 4.98131e-06 Final line search alpha, max atom move = 1 4.98131e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68618 | 0.68618 | 0.68618 | 0.0 | 83.45 Neigh | 0.047186 | 0.047186 | 0.047186 | 0.0 | 5.74 Comm | 0.024247 | 0.024247 | 0.024247 | 0.0 | 2.95 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.08 Other | | 0.06396 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24776 ave 24776 max 24776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24776 Ave neighs/atom = 213.586 Neighbor list builds = 87 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 : 241266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241266 -514.23558 -514.23558 402.40536 94.800304 102.44639 1009.9694 -514.23558 0 241300 -514.24117 -514.24117 -28.735499 -84.380508 -48.662419 46.836429 -514.24117 0 241400 -514.24192 -514.24192 4.7199794 -2.4562379 8.0259378 8.5902383 -514.24192 0 241500 -514.24193 -514.24193 -3.5213876 -0.50622674 0.9605383 -11.018474 -514.24193 0 241600 -514.24193 -514.24193 0.2900791 3.5250323 0.77242271 -3.4272177 -514.24193 0 241700 -514.24193 -514.24193 -0.38659058 -0.67389752 -0.14404871 -0.34182551 -514.24193 0 241800 -514.24193 -514.24193 0.00020859687 0.0013135038 0.001710855 -0.0023985681 -514.24193 0 241829 -514.24193 -514.24193 -0.00042882799 -0.00095799281 0.00066194712 -0.00099043827 -514.24193 0 Loop time of 0.720526 on 1 procs for 563 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 = -514.23558204 -514.24193287 -514.24193287 Force two-norm initial, final = 0.850506 2.31385e-06 Force max component initial, final = 0.800399 7.84995e-07 Final line search alpha, max atom move = 1 7.84995e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58262 | 0.58262 | 0.58262 | 0.0 | 80.86 Neigh | 0.059404 | 0.059404 | 0.059404 | 0.0 | 8.24 Comm | 0.021432 | 0.021432 | 0.021432 | 0.0 | 2.97 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.08 Other | | 0.05634 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24764 ave 24764 max 24764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24764 Ave neighs/atom = 213.483 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241829 -514.15453 -514.15453 350.37447 152.4117 77.174649 821.53706 -514.15453 0 241900 -514.1588 -514.1588 -18.731424 -51.60737 28.78442 -33.37132 -514.1588 0 242000 -514.15894 -514.15894 -1.1662034 -1.2702389 -1.7462567 -0.48211473 -514.15894 0 242100 -514.15894 -514.15894 2.8591736 0.80173454 1.7966206 5.9791656 -514.15894 0 242200 -514.15894 -514.15894 1.0543286 -1.7452907 3.0339318 1.8743446 -514.15894 0 242300 -514.15894 -514.15894 0.065775715 0.042493268 0.075151185 0.079682691 -514.15894 0 242400 -514.15894 -514.15894 0.028329435 0.092347123 -0.050258782 0.042899965 -514.15894 0 242500 -514.15894 -514.15894 0.011236367 0.012855285 0.037022087 -0.01616827 -514.15894 0 242513 -514.15894 -514.15894 -0.018772815 -0.018357064 -0.07285973 0.03489835 -514.15894 0 Loop time of 0.836384 on 1 procs for 684 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 = -514.154533165 -514.158939343 -514.158939343 Force two-norm initial, final = 0.697942 6.68716e-05 Force max component initial, final = 0.651535 5.78187e-05 Final line search alpha, max atom move = 1 5.78187e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70632 | 0.70632 | 0.70632 | 0.0 | 84.45 Neigh | 0.039659 | 0.039659 | 0.039659 | 0.0 | 4.74 Comm | 0.023431 | 0.023431 | 0.023431 | 0.0 | 2.80 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.08 Other | | 0.06617 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24752 ave 24752 max 24752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24752 Ave neighs/atom = 213.379 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242513 -514.10338 -514.10338 264.46898 159.91776 48.858907 584.63029 -514.10338 0 242600 -514.10566 -514.10566 -4.1263825 -82.156043 68.197683 1.5792129 -514.10566 0 242700 -514.1057 -514.1057 3.637065 5.3911109 1.4703258 4.0497582 -514.1057 0 242800 -514.1057 -514.1057 1.0433996 2.1513729 -0.045110508 1.0239364 -514.1057 0 242900 -514.1057 -514.1057 0.071004169 0.033506292 0.090474122 0.089032092 -514.1057 0 243000 -514.1057 -514.1057 -0.00021267238 -0.00030012723 3.372107e-05 -0.00037161098 -514.1057 0 243100 -514.1057 -514.1057 -1.4259165e-05 -8.1527883e-05 5.6335145e-05 -1.7584757e-05 -514.1057 0 243128 -514.1057 -514.1057 -1.1368569e-06 -2.2742454e-07 2.9369325e-06 -6.1200785e-06 -514.1057 0 Loop time of 0.759799 on 1 procs for 615 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 = -514.103377105 -514.105704215 -514.105704215 Force two-norm initial, final = 0.504331 6.47566e-09 Force max component initial, final = 0.463949 4.85716e-09 Final line search alpha, max atom move = 1 4.85716e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63903 | 0.63903 | 0.63903 | 0.0 | 84.11 Neigh | 0.039335 | 0.039335 | 0.039335 | 0.0 | 5.18 Comm | 0.021384 | 0.021384 | 0.021384 | 0.0 | 2.81 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.08 Other | | 0.05932 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24740 ave 24740 max 24740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24740 Ave neighs/atom = 213.276 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243128 -514.07886 -514.07886 147.83146 109.54911 19.19245 314.75283 -514.07886 0 243200 -514.07954 -514.07954 11.289445 45.759746 6.8197485 -18.711159 -514.07954 0 243300 -514.07957 -514.07957 4.1859635 5.5723788 5.051348 1.9341637 -514.07957 0 243400 -514.07957 -514.07957 -0.69808025 -1.0650766 -1.0873175 0.058153359 -514.07957 0 243500 -514.07957 -514.07957 -0.58862355 -0.77159242 -0.38944145 -0.60483679 -514.07957 0 243600 -514.07957 -514.07957 0.0039870015 0.024231709 -0.0058175971 -0.0064531077 -514.07957 0 243700 -514.07957 -514.07957 -0.0034555067 -0.0022882051 -0.010145183 0.0020668677 -514.07957 0 243800 -514.07957 -514.07957 0.00015606392 0.00041103604 0.00025709212 -0.0001999364 -514.07957 0 243900 -514.07957 -514.07957 -1.5302382e-06 -1.2956278e-06 -1.3767595e-06 -1.9183273e-06 -514.07957 0 243934 -514.07957 -514.07957 4.2677553e-08 -2.6777494e-07 5.0059048e-07 -1.0478288e-07 -514.07957 0 Loop time of 0.955336 on 1 procs for 806 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 = -514.078860018 -514.079568099 -514.079568099 Force two-norm initial, final = 0.276337 5.16864e-10 Force max component initial, final = 0.249902 3.97561e-10 Final line search alpha, max atom move = 1 3.97561e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81146 | 0.81146 | 0.81146 | 0.0 | 84.94 Neigh | 0.041028 | 0.041028 | 0.041028 | 0.0 | 4.29 Comm | 0.02649 | 0.02649 | 0.02649 | 0.0 | 2.77 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.08 Other | | 0.07541 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24692 ave 24692 max 24692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24692 Ave neighs/atom = 212.862 Neighbor list builds = 73 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243934 -514.07854 -514.07854 13.347795 19.733332 -10.465879 30.775933 -514.07854 0 244000 -514.07858 -514.07858 -4.8157212 -1.4754756 -9.1047283 -3.8669596 -514.07858 0 244100 -514.07858 -514.07858 -4.6023367 -2.3675127 -8.7779791 -2.6615184 -514.07858 0 244200 -514.07858 -514.07858 -1.3490191 1.843827 -1.2016014 -4.6892829 -514.07858 0 244300 -514.07858 -514.07858 0.65462411 -1.1283637 1.3541384 1.7380976 -514.07858 0 244400 -514.07858 -514.07858 -0.085341802 -0.19335273 0.21807878 -0.28075146 -514.07858 0 244500 -514.07858 -514.07858 -0.10114881 -0.13489879 -0.23201405 0.063466406 -514.07858 0 244600 -514.07858 -514.07858 -0.12389363 0.30227216 -0.25427333 -0.41967973 -514.07858 0 244700 -514.07858 -514.07858 -0.17533945 -0.32164756 0.09895138 -0.30332217 -514.07858 0 244718 -514.07858 -514.07858 -0.020367185 -0.019445865 -0.020137117 -0.021518574 -514.07858 0 Loop time of 0.905547 on 1 procs for 784 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 = -514.078537811 -514.078583015 -514.078583015 Force two-norm initial, final = 0.0361948 4.17879e-05 Force max component initial, final = 0.0244416 1.70896e-05 Final line search alpha, max atom move = 1 1.70896e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78776 | 0.78776 | 0.78776 | 0.0 | 86.99 Neigh | 0.018699 | 0.018699 | 0.018699 | 0.0 | 2.06 Comm | 0.024539 | 0.024539 | 0.024539 | 0.0 | 2.71 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.08 Other | | 0.07365 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24715 ave 24715 max 24715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24715 Ave neighs/atom = 213.06 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244718 -514.10199 -514.10199 -122.46234 -77.346017 -39.658329 -250.38266 -514.10199 0 244800 -514.10248 -514.10248 -57.246794 -90.711013 -30.249301 -50.780069 -514.10248 0 244900 -514.10251 -514.10251 2.6714723 4.7242558 2.8761284 0.41403275 -514.10251 0 245000 -514.10251 -514.10251 2.0377842 0.54216379 2.5363995 3.0347894 -514.10251 0 245100 -514.10252 -514.10252 0.39260027 0.60438993 0.14350888 0.429902 -514.10252 0 245200 -514.10252 -514.10252 0.82617708 0.13870609 1.1142994 1.2255257 -514.10252 0 245300 -514.10252 -514.10252 0.15266151 0.10708893 0.4729374 -0.1220418 -514.10252 0 245400 -514.10252 -514.10252 0.060505319 0.0016163604 0.1236959 0.056203697 -514.10252 0 245500 -514.10252 -514.10252 0.0001029273 0.0010373643 -0.00017098097 -0.00055760137 -514.10252 0 245600 -514.10252 -514.10252 2.6744534e-05 1.82534e-05 3.7148416e-05 2.4831786e-05 -514.10252 0 245700 -514.10252 -514.10252 3.4123922e-08 4.848335e-08 -2.6574167e-08 8.0462584e-08 -514.10252 0 245761 -514.10252 -514.10252 1.8917709e-11 2.2198585e-09 -5.2458356e-10 -1.6385218e-09 -514.10252 0 Loop time of 1.24318 on 1 procs for 1043 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 = -514.101991916 -514.102515129 -514.102515129 Force two-norm initial, final = 0.221552 5.19439e-12 Force max component initial, final = 0.198853 1.76267e-12 Final line search alpha, max atom move = 1 1.76267e-12 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.064 | 1.064 | 1.064 | 0.0 | 85.58 Neigh | 0.042115 | 0.042115 | 0.042115 | 0.0 | 3.39 Comm | 0.034204 | 0.034204 | 0.034204 | 0.0 | 2.75 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.08 Other | | 0.1017 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24723 ave 24723 max 24723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24723 Ave neighs/atom = 213.129 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245761 -514.1509 -514.1509 -243.55724 -148.27275 -67.826796 -514.57218 -514.1509 0 245800 -514.15257 -514.15257 25.376281 63.860203 7.4945314 4.7741102 -514.15257 0 245900 -514.15286 -514.15286 -8.3893401 -7.5521625 -7.344996 -10.270862 -514.15286 0 246000 -514.15287 -514.15287 0.52078815 0.37670053 -0.78216289 1.9678268 -514.15287 0 246100 -514.15287 -514.15287 0.13779343 -0.16455816 -0.031061075 0.60899951 -514.15287 0 246200 -514.15287 -514.15287 0.046321433 0.048551248 0.037170596 0.053242455 -514.15287 0 246300 -514.15287 -514.15287 0.0065950167 0.0040969012 0.0087735278 0.0069146211 -514.15287 0 246400 -514.15287 -514.15287 0.00083626073 0.0013062296 0.00050457135 0.00069798124 -514.15287 0 246500 -514.15287 -514.15287 5.1945684e-08 3.2939966e-06 -3.4925493e-06 3.5438979e-07 -514.15287 0 246600 -514.15287 -514.15287 -8.0256757e-08 -4.8557203e-07 2.7315538e-07 -2.8353631e-08 -514.15287 0 246666 -514.15287 -514.15287 -1.9871446e-08 -2.8836772e-08 -2.1618401e-08 -9.1591662e-09 -514.15287 0 Loop time of 1.07949 on 1 procs for 905 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 = -514.150895501 -514.152865666 -514.152865666 Force two-norm initial, final = 0.449419 3.14202e-11 Force max component initial, final = 0.408579 2.28884e-11 Final line search alpha, max atom move = 1 2.28884e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91034 | 0.91034 | 0.91034 | 0.0 | 84.33 Neigh | 0.048236 | 0.048236 | 0.048236 | 0.0 | 4.47 Comm | 0.031672 | 0.031672 | 0.031672 | 0.0 | 2.93 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.08 Other | | 0.08818 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4771 ave 4771 max 4771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24711 ave 24711 max 24711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24711 Ave neighs/atom = 213.026 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246666 -514.22807 -514.22807 -340.60941 -170.35482 -94.084504 -757.3889 -514.22807 0 246700 -514.23147 -514.23147 43.579366 104.8564 -119.43116 145.31287 -514.23147 0 246800 -514.23203 -514.23203 -35.200134 -49.764608 -42.977476 -12.858317 -514.23203 0 246900 -514.23206 -514.23206 -0.83456808 -0.73696394 -1.8735923 0.10685198 -514.23206 0 247000 -514.23207 -514.23207 0.80033674 0.8099175 1.19735 0.39374269 -514.23207 0 247100 -514.23207 -514.23207 -0.0098265806 0.018989456 -0.024188411 -0.024280786 -514.23207 0 247129 -514.23207 -514.23207 0.00062650109 -0.00028886591 -0.0036817068 0.005850076 -514.23207 0 Loop time of 0.621367 on 1 procs for 463 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 = -514.228066307 -514.232066821 -514.232066821 Force two-norm initial, final = 0.651249 6.30914e-06 Force max component initial, final = 0.601115 4.64255e-06 Final line search alpha, max atom move = 1 4.64255e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46024 | 0.46024 | 0.46024 | 0.0 | 74.07 Neigh | 0.094698 | 0.094698 | 0.094698 | 0.0 | 15.24 Comm | 0.021612 | 0.021612 | 0.021612 | 0.0 | 3.48 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.07 Other | | 0.04424 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24723 ave 24723 max 24723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24723 Ave neighs/atom = 213.129 Neighbor list builds = 186 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247129 -514.33627 -514.33627 -417.54571 -151.3204 -118.66244 -982.65429 -514.33627 0 247200 -514.34223 -514.34223 -50.243829 -138.15156 -80.159585 67.579656 -514.34223 0 247300 -514.34248 -514.34248 -3.5231366 1.7788219 -0.75883297 -11.589399 -514.34248 0 247400 -514.34249 -514.34249 0.023944514 -0.36368444 -1.1230673 1.5585853 -514.34249 0 247500 -514.34249 -514.34249 0.19877265 0.41978284 0.81608079 -0.63954566 -514.34249 0 247517 -514.34249 -514.34249 -0.084349541 0.10486625 -0.075923 -0.28199187 -514.34249 0 Loop time of 0.50135 on 1 procs for 388 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 = -514.336270635 -514.342488518 -514.342488518 Force two-norm initial, final = 0.833737 0.000252242 Force max component initial, final = 0.779434 0.000223652 Final line search alpha, max atom move = 1 0.000223652 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38053 | 0.38053 | 0.38053 | 0.0 | 75.90 Neigh | 0.067916 | 0.067916 | 0.067916 | 0.0 | 13.55 Comm | 0.016122 | 0.016122 | 0.016122 | 0.0 | 3.22 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.07 Other | | 0.03635 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24751 ave 24751 max 24751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24751 Ave neighs/atom = 213.371 Neighbor list builds = 126 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247517 -514.47686 -514.47686 -470.11239 -98.813074 -136.65783 -1174.8663 -514.47686 0 247600 -514.48467 -514.48467 9.5738247 2.9660011 -78.891059 104.64653 -514.48467 0 247700 -514.48494 -514.48494 -7.2003833 -28.257005 13.954594 -7.2987391 -514.48494 0 247800 -514.48495 -514.48495 1.4520494 0.50276994 4.9830352 -1.1296568 -514.48495 0 247900 -514.48495 -514.48495 -0.021062755 0.66139704 -0.18773827 -0.53684703 -514.48495 0 248000 -514.48495 -514.48495 0.0019397342 -0.025620468 0.0064456539 0.024994017 -514.48495 0 248100 -514.48495 -514.48495 3.3354786e-05 8.8133093e-05 4.6709247e-05 -3.4777983e-05 -514.48495 0 248200 -514.48495 -514.48495 1.9747592e-05 2.7586529e-05 3.201038e-06 2.845521e-05 -514.48495 0 248300 -514.48495 -514.48495 1.4209515e-08 -2.7681095e-08 7.1798225e-08 -1.4885842e-09 -514.48495 0 248371 -514.48495 -514.48495 3.3244047e-09 2.191235e-09 4.0696121e-09 3.712367e-09 -514.48495 0 Loop time of 1.01254 on 1 procs for 854 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 = -514.476864793 -514.48494803 -514.48494803 Force two-norm initial, final = 0.987659 6.59817e-12 Force max component initial, final = 0.931239 3.22352e-12 Final line search alpha, max atom move = 1 3.22352e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84325 | 0.84325 | 0.84325 | 0.0 | 83.28 Neigh | 0.058397 | 0.058397 | 0.058397 | 0.0 | 5.77 Comm | 0.029315 | 0.029315 | 0.029315 | 0.0 | 2.90 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.08 Other | | 0.0806 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24747 ave 24747 max 24747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24747 Ave neighs/atom = 213.336 Neighbor list builds = 112 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248371 -514.64775 -514.64775 -486.23728 -13.549421 -140.06822 -1305.0942 -514.64775 0 248400 -514.65531 -514.65531 -87.199162 -161.23989 -136.1669 35.809305 -514.65531 0 248500 -514.65671 -514.65671 -10.628015 -34.899867 26.454204 -23.438382 -514.65671 0 248600 -514.65678 -514.65678 -1.4898722 -1.1633389 -13.156169 9.8498907 -514.65678 0 248700 -514.65678 -514.65678 6.4545639 6.7234963 1.682291 10.957904 -514.65678 0 248800 -514.65678 -514.65678 1.7154138 2.1740225 0.24354601 2.7286728 -514.65678 0 248900 -514.65678 -514.65678 0.44690478 0.50236575 0.077733665 0.76061491 -514.65678 0 249000 -514.65678 -514.65678 0.66441398 0.83155999 0.1011764 1.0605056 -514.65678 0 249100 -514.65678 -514.65678 -0.97367249 -0.98829613 -1.660435 -0.27228632 -514.65678 0 249200 -514.65678 -514.65678 0.007952892 0.020960748 -0.022650794 0.025548721 -514.65678 0 249220 -514.65678 -514.65678 0.0015770621 0.008581305 -0.058324366 0.054474248 -514.65678 0 Loop time of 1.07783 on 1 procs for 849 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 = -514.647750303 -514.656784476 -514.656784476 Force two-norm initial, final = 1.09171 6.41984e-05 Force max component initial, final = 1.03369 4.61665e-05 Final line search alpha, max atom move = 1 4.61665e-05 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86037 | 0.86037 | 0.86037 | 0.0 | 79.82 Neigh | 0.09694 | 0.09694 | 0.09694 | 0.0 | 8.99 Comm | 0.034813 | 0.034813 | 0.034813 | 0.0 | 3.23 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.08 Other | | 0.08469 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24771 ave 24771 max 24771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24771 Ave neighs/atom = 213.543 Neighbor list builds = 187 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249220 -514.84201 -514.84201 -463.37626 88.61467 -124.2994 -1354.4441 -514.84201 0 249300 -514.85048 -514.85048 -20.381687 6.2010535 -87.963459 20.617345 -514.85048 0 249400 -514.85083 -514.85083 43.908067 24.563573 78.387457 28.773171 -514.85083 0 249500 -514.85086 -514.85086 -0.63498428 -3.4994424 0.20452082 1.3899687 -514.85086 0 249600 -514.85086 -514.85086 1.801749 2.2207939 4.985981 -1.8015279 -514.85086 0 249700 -514.85086 -514.85086 0.020362793 -0.044944351 0.011362146 0.094670583 -514.85086 0 249800 -514.85086 -514.85086 -0.0035403837 -0.0041351138 -0.0026292834 -0.003856754 -514.85086 0 249900 -514.85086 -514.85086 0.00022892392 0.00035872644 0.00020108169 0.00012696365 -514.85086 0 250000 -514.85086 -514.85086 1.9856421e-08 1.4594734e-07 4.4091424e-08 -1.304695e-07 -514.85086 0 250090 -514.85086 -514.85086 2.1307167e-08 2.8047729e-08 8.3436477e-08 -4.7562705e-08 -514.85086 0 Loop time of 1.10154 on 1 procs for 870 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 = -514.842008639 -514.850858046 -514.850858046 Force two-norm initial, final = 1.13312 7.97191e-11 Force max component initial, final = 1.07202 6.60037e-11 Final line search alpha, max atom move = 1 6.60037e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.899 | 0.899 | 0.899 | 0.0 | 81.61 Neigh | 0.080337 | 0.080337 | 0.080337 | 0.0 | 7.29 Comm | 0.033793 | 0.033793 | 0.033793 | 0.0 | 3.07 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.08 Other | | 0.08734 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24812 ave 24812 max 24812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24812 Ave neighs/atom = 213.897 Neighbor list builds = 148 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250090 -515.04836 -515.04836 -414.18421 171.51276 -93.286566 -1320.7788 -515.04836 0 250100 -515.05421 -515.05421 17.500555 45.092325 -10.464245 17.873584 -515.05421 0 250200 -515.05607 -515.05607 -70.780336 -54.800746 -82.951042 -74.589219 -515.05607 0 250300 -515.05611 -515.05611 -1.998349 -0.87408064 -2.716641 -2.4043254 -515.05611 0 250400 -515.05611 -515.05611 -1.60709 -2.2118366 -1.1179233 -1.49151 -515.05611 0 250500 -515.05611 -515.05611 0.057975432 -0.11337581 0.098846164 0.18845594 -515.05611 0 250600 -515.05611 -515.05611 0.047852899 0.14518971 0.29585612 -0.29748713 -515.05611 0 250700 -515.05611 -515.05611 -0.003471832 -0.0076996729 -0.017558045 0.014842222 -515.05611 0 250709 -515.05611 -515.05611 -0.0068962802 -0.00048235296 -0.0057650717 -0.014441416 -515.05611 0 Loop time of 0.746061 on 1 procs for 619 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 = -515.048362487 -515.056111212 -515.056111212 Force two-norm initial, final = 1.10975 1.84875e-05 Force max component initial, final = 1.04473 1.14242e-05 Final line search alpha, max atom move = 1 1.14242e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61949 | 0.61949 | 0.61949 | 0.0 | 83.03 Neigh | 0.045219 | 0.045219 | 0.045219 | 0.0 | 6.06 Comm | 0.021646 | 0.021646 | 0.021646 | 0.0 | 2.90 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.08 Other | | 0.05895 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24836 ave 24836 max 24836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24836 Ave neighs/atom = 214.103 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250709 -515.25315 -515.25315 -353.78085 207.26904 -51.383907 -1217.2277 -515.25315 0 250800 -515.25922 -515.25922 51.394497 55.446964 46.75805 51.978478 -515.25922 0 250900 -515.2593 -515.2593 -2.6970649 4.1937249 -7.7105814 -4.574338 -515.2593 0 251000 -515.2593 -515.2593 -0.62271934 0.42040623 -1.1761734 -1.1123908 -515.2593 0 251100 -515.2593 -515.2593 0.8947091 1.0881479 0.54937956 1.0465998 -515.2593 0 251200 -515.2593 -515.2593 0.1316046 0.21251206 0.18618364 -0.0038819017 -515.2593 0 251295 -515.2593 -515.2593 -0.005033135 -0.0051660477 -0.0044630415 -0.0054703157 -515.2593 0 Loop time of 0.7024 on 1 procs for 586 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 = -515.253151028 -515.259298742 -515.259298742 Force two-norm initial, final = 1.02735 1.27486e-05 Force max component initial, final = 0.96234 4.32542e-06 Final line search alpha, max atom move = 1 4.32542e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57786 | 0.57786 | 0.57786 | 0.0 | 82.27 Neigh | 0.047568 | 0.047568 | 0.047568 | 0.0 | 6.77 Comm | 0.020867 | 0.020867 | 0.020867 | 0.0 | 2.97 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.08 Other | | 0.0554 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251295 -515.44247 -515.44247 -292.62875 185.40501 0.050079115 -1063.3414 -515.44247 0 251300 -515.44528 -515.44528 171.72064 272.40517 225.10483 17.651916 -515.44528 0 251400 -515.44686 -515.44686 -17.250977 -27.036997 -15.262383 -9.4535521 -515.44686 0 251500 -515.44689 -515.44689 -0.54202428 -0.51565157 -1.4735654 0.36314416 -515.44689 0 251600 -515.44689 -515.44689 0.28081768 0.50834023 -0.24595502 0.58006781 -515.44689 0 251700 -515.44689 -515.44689 -0.030093638 -0.033974693 0.015447369 -0.07175359 -515.44689 0 251800 -515.44689 -515.44689 -0.0005740158 0.0067657091 -0.0010264581 -0.0074612984 -515.44689 0 251900 -515.44689 -515.44689 -3.7704737e-05 0.00017759253 -9.3129223e-05 -0.00019757752 -515.44689 0 252000 -515.44689 -515.44689 -1.011335e-07 3.6054567e-07 7.0252751e-08 -7.3419893e-07 -515.44689 0 252063 -515.44689 -515.44689 1.1609655e-06 -2.4656644e-06 3.2219377e-06 2.7266233e-06 -515.44689 0 Loop time of 0.894967 on 1 procs for 768 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 = -515.442468608 -515.446891321 -515.446891321 Force two-norm initial, final = 0.897644 3.8855e-09 Force max component initial, final = 0.840356 2.54567e-09 Final line search alpha, max atom move = 1 2.54567e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75431 | 0.75431 | 0.75431 | 0.0 | 84.28 Neigh | 0.040782 | 0.040782 | 0.040782 | 0.0 | 4.56 Comm | 0.025548 | 0.025548 | 0.025548 | 0.0 | 2.85 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.09 Other | | 0.07339 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252063 -515.60391 -515.60391 -234.8571 108.04847 59.939477 -872.55926 -515.60391 0 252100 -515.6066 -515.6066 71.577433 49.369391 108.0207 57.342214 -515.6066 0 252200 -515.60673 -515.60673 -2.1421343 -1.2206449 -3.259425 -1.9463331 -515.60673 0 252300 -515.60673 -515.60673 -0.83588839 1.4128225 -1.814682 -2.1058057 -515.60673 0 252400 -515.60673 -515.60673 -0.42778515 -1.7007394 1.1560356 -0.73865157 -515.60673 0 252500 -515.60673 -515.60673 -1.2479602 -1.5765508 -1.0739378 -1.093392 -515.60673 0 252574 -515.60673 -515.60673 0.013357914 0.0049911119 0.028034919 0.007047712 -515.60673 0 Loop time of 0.608565 on 1 procs for 511 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 = -515.603908077 -515.606732614 -515.606732614 Force two-norm initial, final = 0.733256 2.98026e-05 Force max component initial, final = 0.689387 2.21452e-05 Final line search alpha, max atom move = 1 2.21452e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5071 | 0.5071 | 0.5071 | 0.0 | 83.33 Neigh | 0.034448 | 0.034448 | 0.034448 | 0.0 | 5.66 Comm | 0.017745 | 0.017745 | 0.017745 | 0.0 | 2.92 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.08 Other | | 0.04868 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24872 ave 24872 max 24872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24872 Ave neighs/atom = 214.414 Neighbor list builds = 61 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252574 -515.72783 -515.72783 -181.41807 -12.548063 126.11058 -657.81672 -515.72783 0 252600 -515.72911 -515.72911 -94.434186 26.606685 -221.4643 -88.444943 -515.72911 0 252700 -515.72936 -515.72936 -4.3275389 -1.4233244 -5.1715049 -6.3877874 -515.72936 0 252800 -515.72936 -515.72936 -0.92131052 -2.6218169 1.4808301 -1.6229447 -515.72936 0 252900 -515.72936 -515.72936 1.2624273 -1.9340127 4.6531539 1.0681406 -515.72936 0 253000 -515.72936 -515.72936 -0.15232579 -0.20233501 0.10048274 -0.35512508 -515.72936 0 253036 -515.72936 -515.72936 -0.0034820296 -0.0034245419 -0.0035757256 -0.0034458214 -515.72936 0 Loop time of 0.548182 on 1 procs for 462 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 = -515.727829886 -515.729361004 -515.729361004 Force two-norm initial, final = 0.556705 6.18419e-06 Force max component initial, final = 0.51962 2.82399e-06 Final line search alpha, max atom move = 1 2.82399e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4509 | 0.4509 | 0.4509 | 0.0 | 82.25 Neigh | 0.036165 | 0.036165 | 0.036165 | 0.0 | 6.60 Comm | 0.015994 | 0.015994 | 0.015994 | 0.0 | 2.92 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.09 Other | | 0.04456 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253036 -515.80833 -515.80833 -131.45947 -156.15178 195.12865 -433.35529 -515.80833 0 253100 -515.80894 -515.80894 16.583416 -16.566213 20.380919 45.935543 -515.80894 0 253200 -515.80897 -515.80897 1.4721106 2.5804697 10.095805 -8.2599426 -515.80897 0 253300 -515.80897 -515.80897 0.67375177 2.7025585 0.07497709 -0.75628027 -515.80897 0 253400 -515.80897 -515.80897 -1.4328988 -1.8478125 -0.015388198 -2.4354958 -515.80897 0 253500 -515.80897 -515.80897 0.090781972 0.11608165 0.053630264 0.10263401 -515.80897 0 253600 -515.80897 -515.80897 0.00021494815 0.00083315286 0.0017142057 -0.0019025141 -515.80897 0 253637 -515.80897 -515.80897 -0.0027168449 -0.00075921747 -0.0062008915 -0.0011904256 -515.80897 0 Loop time of 0.708432 on 1 procs for 601 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 = -515.808325417 -515.808967628 -515.808967628 Force two-norm initial, final = 0.410775 5.06821e-06 Force max component initial, final = 0.342267 4.89659e-06 Final line search alpha, max atom move = 1 4.89659e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58199 | 0.58199 | 0.58199 | 0.0 | 82.15 Neigh | 0.047373 | 0.047373 | 0.047373 | 0.0 | 6.69 Comm | 0.020784 | 0.020784 | 0.020784 | 0.0 | 2.93 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.08 Other | | 0.05758 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253637 -515.8437 -515.8437 -83.873117 -299.77639 261.35056 -213.19353 -515.8437 0 253700 -515.84386 -515.84386 -0.45437221 -7.7903795 -8.5851818 15.012445 -515.84386 0 253800 -515.84387 -515.84387 -0.021149817 -0.67672425 1.090717 -0.47744219 -515.84387 0 253900 -515.84387 -515.84387 0.023147266 -0.025641803 0.10451841 -0.0094348118 -515.84387 0 254000 -515.84387 -515.84387 0.00043219738 0.00062432265 0.0021151978 -0.0014429283 -515.84387 0 254100 -515.84387 -515.84387 2.0133092e-06 -4.2794391e-06 7.0496513e-06 3.2697154e-06 -515.84387 0 254175 -515.84387 -515.84387 1.8579027e-08 2.1281711e-08 2.7786867e-08 6.6685021e-09 -515.84387 0 Loop time of 0.638793 on 1 procs for 538 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 = -515.843695246 -515.843868049 -515.843868049 Force two-norm initial, final = 0.360281 4.68442e-11 Force max component initial, final = 0.236744 2.194e-11 Final line search alpha, max atom move = 1 2.194e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53646 | 0.53646 | 0.53646 | 0.0 | 83.98 Neigh | 0.031696 | 0.031696 | 0.031696 | 0.0 | 4.96 Comm | 0.01877 | 0.01877 | 0.01877 | 0.0 | 2.94 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.08 Other | | 0.05126 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254175 -515.83632 -515.83632 -39.775124 -424.41232 315.59366 -10.506705 -515.83632 0 254200 -515.83639 -515.83639 -18.781472 -27.621782 -11.697921 -17.024713 -515.83639 0 254300 -515.83639 -515.83639 0.036012269 0.45972235 0.60813689 -0.95982243 -515.83639 0 254400 -515.83639 -515.83639 -0.015061082 -0.035521272 -0.17048687 0.16082489 -515.83639 0 254500 -515.83639 -515.83639 0.23786582 0.16903466 0.5065714 0.037991403 -515.83639 0 254600 -515.83639 -515.83639 0.00019590041 0.0031039036 0.0024022518 -0.0049184541 -515.83639 0 254700 -515.83639 -515.83639 8.7315443e-06 -6.0479422e-06 3.0173459e-06 2.9225229e-05 -515.83639 0 254722 -515.83639 -515.83639 2.1916594e-05 6.9331394e-05 -2.972601e-05 2.6144399e-05 -515.83639 0 Loop time of 0.594736 on 1 procs for 547 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.836324096 -515.836389685 -515.836389685 Force two-norm initial, final = 0.418061 6.44418e-08 Force max component initial, final = 0.335156 5.47602e-08 Final line search alpha, max atom move = 1 5.47602e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52276 | 0.52276 | 0.52276 | 0.0 | 87.90 Neigh | 0.0039091 | 0.0039091 | 0.0039091 | 0.0 | 0.66 Comm | 0.017772 | 0.017772 | 0.017772 | 0.0 | 2.99 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.09 Other | | 0.04966 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 254722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254722 -515.79208 -515.79208 1.8897964 -512.53408 352.4801 165.72336 -515.79208 0 254800 -515.79229 -515.79229 -5.994179 -0.91294247 -20.901258 3.8316638 -515.79229 0 254900 -515.79229 -515.79229 0.50526897 -1.0779354 1.9926339 0.60110834 -515.79229 0 255000 -515.79229 -515.79229 0.083996041 0.35312516 -0.048557827 -0.052579206 -515.79229 0 255100 -515.79229 -515.79229 -0.00018134763 0.0010281694 -0.00022297677 -0.0013492356 -515.79229 0 255107 -515.79229 -515.79229 0.0002806945 0.0053944269 -0.005901434 0.0013490906 -515.79229 0 Loop time of 0.435638 on 1 procs for 385 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.792075199 -515.792286704 -515.792286704 Force two-norm initial, final = 0.511503 7.35574e-06 Force max component initial, final = 0.404736 4.65939e-06 Final line search alpha, max atom move = 1 4.65939e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37924 | 0.37924 | 0.37924 | 0.0 | 87.05 Neigh | 0.0072961 | 0.0072961 | 0.0072961 | 0.0 | 1.67 Comm | 0.012122 | 0.012122 | 0.012122 | 0.0 | 2.78 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.08 Other | | 0.03655 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24881 ave 24881 max 24881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24881 Ave neighs/atom = 214.491 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 : 255107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255107 -515.71673 -515.71673 104.65363 34.558358 -102.4797 381.88222 -515.71673 0 255200 -515.71724 -515.71724 1.5623582 1.0680254 1.261995 2.3570541 -515.71724 0 255300 -515.71724 -515.71724 0.020411396 0.03674991 -0.30978399 0.33426827 -515.71724 0 255400 -515.71724 -515.71724 0.00081365161 0.0015149256 0.0011857717 -0.00025974239 -515.71724 0 255412 -515.71724 -515.71724 0.019841589 -0.020672736 0.042321211 0.037876292 -515.71724 0 Loop time of 0.345428 on 1 procs for 305 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.716725407 -515.717243392 -515.717243392 Force two-norm initial, final = 0.330174 4.86686e-05 Force max component initial, final = 0.301566 3.34249e-05 Final line search alpha, max atom move = 1 3.34249e-05 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28807 | 0.28807 | 0.28807 | 0.0 | 83.39 Neigh | 0.019514 | 0.019514 | 0.019514 | 0.0 | 5.65 Comm | 0.010261 | 0.010261 | 0.010261 | 0.0 | 2.97 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.08 Other | | 0.02725 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 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 : 255412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255412 -515.63055 -515.63055 50.660668 -535.24864 316.76677 370.46387 -515.63055 0 255500 -515.63122 -515.63122 5.9512752 15.303145 -4.5350913 7.0857721 -515.63122 0 255600 -515.63122 -515.63122 0.58196016 0.19012259 1.7197097 -0.16395181 -515.63122 0 255700 -515.63122 -515.63122 0.42497266 0.89008849 0.44059036 -0.05576088 -515.63122 0 255800 -515.63122 -515.63122 0.026277331 -0.14245847 -0.17652828 0.39781874 -515.63122 0 255900 -515.63122 -515.63122 -0.0047495091 -0.0076143672 -0.01438703 0.0077528697 -515.63122 0 256000 -515.63122 -515.63122 -1.0318607e-06 6.0546084e-05 1.5024089e-05 -7.8665755e-05 -515.63122 0 256100 -515.63122 -515.63122 2.6380114e-07 1.2130102e-06 1.5291821e-07 -5.7452499e-07 -515.63122 0 256173 -515.63122 -515.63122 6.6344945e-09 9.0611592e-09 3.2338817e-09 7.6084427e-09 -515.63122 0 Loop time of 0.909239 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.630552573 -515.631216923 -515.631216923 Force two-norm initial, final = 0.583046 3.01108e-11 Force max component initial, final = 0.422709 7.15821e-12 Final line search alpha, max atom move = 1 7.15821e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79229 | 0.79229 | 0.79229 | 0.0 | 87.14 Neigh | 0.013883 | 0.013883 | 0.013883 | 0.0 | 1.53 Comm | 0.02496 | 0.02496 | 0.02496 | 0.0 | 2.75 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.09 Other | | 0.07716 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24870 ave 24870 max 24870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24870 Ave neighs/atom = 214.397 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256173 -515.52787 -515.52787 94.115725 -514.57484 316.34476 480.57726 -515.52787 0 256200 -515.5288 -515.5288 15.726635 -8.2773053 36.327919 19.129292 -515.5288 0 256300 -515.52887 -515.52887 0.19464397 -0.11908542 -1.0380146 1.7410319 -515.52887 0 256400 -515.52887 -515.52887 0.55727292 3.3576585 -0.22157883 -1.4642609 -515.52887 0 256500 -515.52887 -515.52887 0.18765892 0.18982081 0.48094052 -0.10778457 -515.52887 0 256600 -515.52887 -515.52887 -0.00030188619 0.0016966397 0.0016054857 -0.004207784 -515.52887 0 256623 -515.52887 -515.52887 0.0021425727 -0.0020149605 0.0026474067 0.005795272 -515.52887 0 Loop time of 0.530758 on 1 procs for 450 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.527867638 -515.528874107 -515.528874107 Force two-norm initial, final = 0.62566 5.32108e-06 Force max component initial, final = 0.406403 4.57657e-06 Final line search alpha, max atom move = 1 4.57657e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45152 | 0.45152 | 0.45152 | 0.0 | 85.07 Neigh | 0.02018 | 0.02018 | 0.02018 | 0.0 | 3.80 Comm | 0.01501 | 0.01501 | 0.01501 | 0.0 | 2.83 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.09 Other | | 0.04347 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24866 ave 24866 max 24866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24866 Ave neighs/atom = 214.362 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 : 256623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256623 -515.4196 -515.4196 139.16093 -441.02785 298.00004 560.51059 -515.4196 0 256700 -515.42084 -515.42084 -18.84834 -34.257507 -4.3602952 -17.927217 -515.42084 0 256800 -515.42086 -515.42086 -1.4189372 -0.62585336 -0.78817237 -2.842786 -515.42086 0 256900 -515.42086 -515.42086 -1.1182351 -1.8296441 -1.7297714 0.2047104 -515.42086 0 257000 -515.42086 -515.42086 0.014500346 -0.035159418 0.083705792 -0.0050453374 -515.42086 0 257100 -515.42086 -515.42086 0.0035605071 0.0025811617 0.0064900254 0.0016103343 -515.42086 0 257200 -515.42086 -515.42086 3.9284572e-09 -5.2985418e-06 -1.0530261e-05 1.5840588e-05 -515.42086 0 257300 -515.42086 -515.42086 -3.2994662e-07 -2.1715834e-07 -3.876962e-07 -3.8498532e-07 -515.42086 0 257377 -515.42086 -515.42086 1.9487162e-08 8.8522877e-09 4.6467724e-08 3.141474e-09 -515.42086 0 Loop time of 0.88357 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.419596398 -515.420860472 -515.420860472 Force two-norm initial, final = 0.629889 3.87966e-11 Force max component initial, final = 0.442722 3.67033e-11 Final line search alpha, max atom move = 1 3.67033e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75336 | 0.75336 | 0.75336 | 0.0 | 85.26 Neigh | 0.032885 | 0.032885 | 0.032885 | 0.0 | 3.72 Comm | 0.024966 | 0.024966 | 0.024966 | 0.0 | 2.83 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.08 Other | | 0.07145 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24870 ave 24870 max 24870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24870 Ave neighs/atom = 214.397 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257377 -515.31585 -515.31585 179.18793 -329.35381 263.92542 602.99217 -515.31585 0 257400 -515.31703 -515.31703 -111.93576 -17.942611 -65.545907 -252.31876 -515.31703 0 257500 -515.31721 -515.31721 13.37188 -4.6938305 26.991811 17.81766 -515.31721 0 257600 -515.31721 -515.31721 -0.67031846 -0.58418543 -1.0971891 -0.32958083 -515.31721 0 257700 -515.31721 -515.31721 -0.055744105 -0.078729921 -0.16723923 0.078736835 -515.31721 0 257800 -515.31721 -515.31721 0.027573954 0.12278662 -0.014941505 -0.025123253 -515.31721 0 257888 -515.31721 -515.31721 -0.0005233846 -0.0016243694 -0.0046821671 0.0047363827 -515.31721 0 Loop time of 0.595383 on 1 procs for 511 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.315846996 -515.317210746 -515.317210746 Force two-norm initial, final = 0.602056 6.192e-06 Force max component initial, final = 0.476338 3.74128e-06 Final line search alpha, max atom move = 1 3.74128e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49513 | 0.49513 | 0.49513 | 0.0 | 83.16 Neigh | 0.036369 | 0.036369 | 0.036369 | 0.0 | 6.11 Comm | 0.017283 | 0.017283 | 0.017283 | 0.0 | 2.90 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.08 Other | | 0.04603 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24857 ave 24857 max 24857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24857 Ave neighs/atom = 214.284 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257888 -515.22509 -515.22509 202.72254 -206.74925 217.461 597.45587 -515.22509 0 257900 -515.22603 -515.22603 71.60067 8.258949 166.51328 40.029777 -515.22603 0 258000 -515.22635 -515.22635 -0.72667032 0.48533235 -4.1529774 1.4876341 -515.22635 0 258100 -515.22635 -515.22635 -0.19923995 -1.9040082 1.0685608 0.23772763 -515.22635 0 258200 -515.22635 -515.22635 0.79289516 0.63597152 0.70353147 1.0391825 -515.22635 0 258300 -515.22635 -515.22635 -0.0038407864 -0.081678257 0.078450261 -0.0082943634 -515.22635 0 258333 -515.22635 -515.22635 0.0012952091 -0.0042750066 -0.0022061042 0.010366738 -515.22635 0 Loop time of 0.522754 on 1 procs for 445 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.225094475 -515.226349757 -515.226349757 Force two-norm initial, final = 0.547573 9.34877e-06 Force max component initial, final = 0.472043 8.19026e-06 Final line search alpha, max atom move = 1 8.19026e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43804 | 0.43804 | 0.43804 | 0.0 | 83.79 Neigh | 0.028485 | 0.028485 | 0.028485 | 0.0 | 5.45 Comm | 0.014985 | 0.014985 | 0.014985 | 0.0 | 2.87 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.08 Other | | 0.04075 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24857 ave 24857 max 24857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24857 Ave neighs/atom = 214.284 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258333 -515.15362 -515.15362 198.30295 -108.39292 162.36933 540.93245 -515.15362 0 258400 -515.15455 -515.15455 -8.9001997 -16.904536 1.3032091 -11.099272 -515.15455 0 258500 -515.15457 -515.15457 -0.23986864 0.74098716 -0.23912138 -1.2214717 -515.15457 0 258600 -515.15457 -515.15457 -0.0065049685 0.010087512 -0.024232703 -0.0053697142 -515.15457 0 258700 -515.15457 -515.15457 -0.00058992726 -0.00097375662 -0.0001918273 -0.00060419787 -515.15457 0 258800 -515.15457 -515.15457 -1.8893369e-08 8.143948e-08 -1.1580284e-07 -2.231675e-08 -515.15457 0 258874 -515.15457 -515.15457 4.397233e-08 3.5809048e-08 7.7516689e-08 1.8591253e-08 -515.15457 0 Loop time of 0.65774 on 1 procs for 541 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.15362364 -515.154574593 -515.154574593 Force two-norm initial, final = 0.469859 6.96371e-11 Force max component initial, final = 0.427464 6.12672e-11 Final line search alpha, max atom move = 1 6.12672e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55868 | 0.55868 | 0.55868 | 0.0 | 84.94 Neigh | 0.026176 | 0.026176 | 0.026176 | 0.0 | 3.98 Comm | 0.018539 | 0.018539 | 0.018539 | 0.0 | 2.82 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.08 Other | | 0.05368 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24849 ave 24849 max 24849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24849 Ave neighs/atom = 214.216 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258874 -515.10545 -515.10545 167.40455 -41.752306 103.11675 440.84919 -515.10545 0 258900 -515.10596 -515.10596 34.4989 62.578773 18.834852 22.083075 -515.10596 0 259000 -515.106 -515.106 2.7542599 2.1429766 3.7023168 2.4174864 -515.106 0 259100 -515.106 -515.106 0.66831338 0.50231711 0.5220184 0.98060463 -515.106 0 259200 -515.106 -515.106 0.010851912 0.002260834 0.01391608 0.016378821 -515.106 0 259300 -515.106 -515.106 -0.00058472257 -0.0005535808 -0.00054581328 -0.00065477365 -515.106 0 259400 -515.106 -515.106 -7.6814441e-06 -5.5730235e-06 -5.4327497e-06 -1.2038559e-05 -515.106 0 259500 -515.106 -515.106 6.5827652e-09 1.8046707e-08 1.0178268e-08 -8.4766803e-09 -515.106 0 259514 -515.106 -515.106 8.3480093e-09 1.2751069e-08 2.3443054e-08 -1.1150095e-08 -515.106 0 Loop time of 0.747807 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 = -515.105450568 -515.106004375 -515.106004375 Force two-norm initial, final = 0.369115 2.36299e-11 Force max component initial, final = 0.348439 1.8532e-11 Final line search alpha, max atom move = 1 1.8532e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64395 | 0.64395 | 0.64395 | 0.0 | 86.11 Neigh | 0.022301 | 0.022301 | 0.022301 | 0.0 | 2.98 Comm | 0.020488 | 0.020488 | 0.020488 | 0.0 | 2.74 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.08 Other | | 0.06031 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24856 ave 24856 max 24856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24856 Ave neighs/atom = 214.276 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 : 259514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259514 -515.08249 -515.08249 115.39003 -3.7464864 42.740375 307.1762 -515.08249 0 259600 -515.0827 -515.0827 -0.27628877 2.0668689 -0.93611602 -1.9596192 -515.0827 0 259700 -515.0827 -515.0827 -0.82424631 0.68928138 -1.9087287 -1.2532916 -515.0827 0 259800 -515.0827 -515.0827 -0.20562547 -0.0034602395 -0.47861668 -0.1347995 -515.0827 0 259900 -515.0827 -515.0827 -0.0055957089 -0.11286284 0.32651417 -0.23043845 -515.0827 0 260000 -515.0827 -515.0827 0.00016490797 -0.00035106232 0.0001177313 0.00072805492 -515.0827 0 260100 -515.0827 -515.0827 2.8825782e-05 0.00014396261 -0.00019126203 0.00013377677 -515.0827 0 260200 -515.0827 -515.0827 1.2315915e-05 -2.26417e-05 1.9635649e-05 3.9953795e-05 -515.0827 0 260284 -515.0827 -515.0827 1.5951393e-06 2.5991665e-06 3.5879961e-06 -1.4017448e-06 -515.0827 0 Loop time of 0.890053 on 1 procs for 770 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.082492151 -515.082699942 -515.082699942 Force two-norm initial, final = 0.249084 3.68434e-09 Force max component initial, final = 0.242824 2.83667e-09 Final line search alpha, max atom move = 1 2.83667e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77527 | 0.77527 | 0.77527 | 0.0 | 87.10 Neigh | 0.017223 | 0.017223 | 0.017223 | 0.0 | 1.94 Comm | 0.024099 | 0.024099 | 0.024099 | 0.0 | 2.71 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.08 Other | | 0.07257 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776 ave 4776 max 4776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24844 ave 24844 max 24844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24844 Ave neighs/atom = 214.172 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 : 260284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260284 -515.08515 -515.08515 47.819571 11.625488 -17.46533 149.29855 -515.08515 0 260300 -515.08517 -515.08517 -14.772091 -2.2679363 5.4269412 -47.475277 -515.08517 0 260400 -515.08518 -515.08518 -3.5553962 -3.9374197 -3.5485794 -3.1801894 -515.08518 0 260500 -515.08518 -515.08518 0.12203025 0.13132062 0.077086211 0.15768392 -515.08518 0 260533 -515.08518 -515.08518 -0.091309889 -0.068263712 -0.053025441 -0.15264052 -515.08518 0 Loop time of 0.290926 on 1 procs for 249 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 = -515.085146632 -515.085184809 -515.085184809 Force two-norm initial, final = 0.121077 0.000141139 Force max component initial, final = 0.118033 0.000120673 Final line search alpha, max atom move = 1 0.000120673 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25265 | 0.25265 | 0.25265 | 0.0 | 86.84 Neigh | 0.0059512 | 0.0059512 | 0.0059512 | 0.0 | 2.05 Comm | 0.0079062 | 0.0079062 | 0.0079062 | 0.0 | 2.72 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.02 Modify | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.08 Other | | 0.02413 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24832 ave 24832 max 24832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24832 Ave neighs/atom = 214.069 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 : 260533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260533 -515.1128 -515.1128 -19.976029 31.755477 -75.008369 -16.675195 -515.1128 0 260600 -515.11291 -515.11291 7.6413444 7.4760314 4.0629664 11.385035 -515.11291 0 260700 -515.11291 -515.11291 -0.66681878 0.28007112 1.2635755 -3.5441029 -515.11291 0 260800 -515.11291 -515.11291 -0.3326655 0.16431447 -1.9502297 0.78791867 -515.11291 0 260900 -515.11291 -515.11291 0.47452199 0.60021567 0.47859584 0.34475445 -515.11291 0 260986 -515.11291 -515.11291 0.0082619325 -0.029824119 0.016059878 0.038550039 -515.11291 0 Loop time of 0.531382 on 1 procs for 453 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.112799812 -515.112906907 -515.112906907 Force two-norm initial, final = 0.0861811 4.0934e-05 Force max component initial, final = 0.0593026 3.04776e-05 Final line search alpha, max atom move = 1 3.04776e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46818 | 0.46818 | 0.46818 | 0.0 | 88.11 Neigh | 0.0045738 | 0.0045738 | 0.0045738 | 0.0 | 0.86 Comm | 0.014241 | 0.014241 | 0.014241 | 0.0 | 2.68 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.08 Other | | 0.04388 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24824 ave 24824 max 24824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24824 Ave neighs/atom = 214 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 : 260986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260986 -515.16379 -515.16379 -77.490899 69.69538 -129.58772 -172.58036 -515.16379 0 261000 -515.16412 -515.16412 -119.4826 -70.013043 -205.45869 -82.976069 -515.16412 0 261100 -515.16416 -515.16416 2.441221 2.8734735 1.3226814 3.1275082 -515.16416 0 261200 -515.16416 -515.16416 -2.0174704 -1.726619 -2.0044241 -2.3213681 -515.16416 0 261300 -515.16416 -515.16416 -0.28712454 -0.55062317 0.021241583 -0.33199203 -515.16416 0 261400 -515.16416 -515.16416 -0.0079011315 -0.0052858056 -0.0029074955 -0.015510093 -515.16416 0 261500 -515.16416 -515.16416 -3.0843029e-06 3.6361512e-05 -2.9871438e-05 -1.5742982e-05 -515.16416 0 261550 -515.16416 -515.16416 2.4494059e-06 1.0960624e-06 1.8032861e-06 4.4488691e-06 -515.16416 0 Loop time of 0.649269 on 1 procs for 564 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.163787074 -515.164162021 -515.164162021 Force two-norm initial, final = 0.20236 3.9227e-09 Force max component initial, final = 0.13644 3.51718e-09 Final line search alpha, max atom move = 1 3.51718e-09 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55914 | 0.55914 | 0.55914 | 0.0 | 86.12 Neigh | 0.019813 | 0.019813 | 0.019813 | 0.0 | 3.05 Comm | 0.017904 | 0.017904 | 0.017904 | 0.0 | 2.76 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.09 Other | | 0.05169 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24868 ave 24868 max 24868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24868 Ave neighs/atom = 214.379 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 : 261550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261550 -515.235 -515.235 -114.75569 137.86483 -180.38321 -301.74867 -515.235 0 261600 -515.23569 -515.23569 -8.6370624 14.32524 1.8636565 -42.100083 -515.23569 0 261700 -515.23572 -515.23572 -5.6609693 -9.5374063 -7.5789491 0.13344751 -515.23572 0 261800 -515.23572 -515.23572 0.88956984 1.1262162 -0.31645768 1.858951 -515.23572 0 261900 -515.23572 -515.23572 0.20039654 0.67222824 -0.56071664 0.48967803 -515.23572 0 262000 -515.23572 -515.23572 0.027959254 -0.12562623 0.044524812 0.16497918 -515.23572 0 262100 -515.23572 -515.23572 3.7855343e-05 0.00028347114 7.5392092e-05 -0.00024529721 -515.23572 0 262200 -515.23572 -515.23572 -1.6367488e-05 -1.9652329e-05 -4.9866178e-05 2.0416043e-05 -515.23572 0 262300 -515.23572 -515.23572 -9.8046145e-08 -7.2208906e-08 -2.2155415e-07 -3.7538205e-10 -515.23572 0 262349 -515.23572 -515.23572 -1.973348e-09 -6.0415294e-09 1.68446e-09 -1.5629745e-09 -515.23572 0 Loop time of 0.961118 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.235001822 -515.23571981 -515.23571981 Force two-norm initial, final = 0.323138 9.23278e-12 Force max component initial, final = 0.238537 4.77506e-12 Final line search alpha, max atom move = 1 4.77506e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81607 | 0.81607 | 0.81607 | 0.0 | 84.91 Neigh | 0.040979 | 0.040979 | 0.040979 | 0.0 | 4.26 Comm | 0.026878 | 0.026878 | 0.026878 | 0.0 | 2.80 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.08 Other | | 0.07626 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262349 -515.32165 -515.32165 -128.5933 234.95451 -225.54764 -395.18676 -515.32165 0 262400 -515.3226 -515.3226 40.152396 28.650461 48.77026 43.036468 -515.3226 0 262500 -515.32265 -515.32265 1.4016843 -2.3449247 -3.3160306 9.8660083 -515.32265 0 262600 -515.32265 -515.32265 0.26475753 0.46609429 -0.26992274 0.59810103 -515.32265 0 262700 -515.32265 -515.32265 -0.079266054 -0.069751459 -0.052664087 -0.11538262 -515.32265 0 262800 -515.32265 -515.32265 2.8106958e-05 -0.00042120118 0.00064787807 -0.00014235602 -515.32265 0 262900 -515.32265 -515.32265 -1.3788402e-05 -2.4977051e-05 -1.3068932e-05 -3.3192214e-06 -515.32265 0 262958 -515.32265 -515.32265 -7.7678958e-06 -1.484809e-05 -2.3696531e-06 -6.0859447e-06 -515.32265 0 Loop time of 0.749632 on 1 procs for 609 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.321649053 -515.322648278 -515.322648278 Force two-norm initial, final = 0.428998 1.29247e-08 Force max component initial, final = 0.312361 1.17332e-08 Final line search alpha, max atom move = 1 1.17332e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62269 | 0.62269 | 0.62269 | 0.0 | 83.07 Neigh | 0.046571 | 0.046571 | 0.046571 | 0.0 | 6.21 Comm | 0.021499 | 0.021499 | 0.021499 | 0.0 | 2.87 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.09 Other | | 0.05809 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262958 -515.41701 -515.41701 -126.50016 333.6212 -263.0422 -450.07949 -515.41701 0 263000 -515.41806 -515.41806 10.800911 -1.3573394 25.55633 8.2037428 -515.41806 0 263100 -515.41814 -515.41814 -1.0257138 -2.0128052 -1.3782358 0.31389949 -515.41814 0 263200 -515.41814 -515.41814 -1.2200192 -0.72214119 -0.81335692 -2.1245594 -515.41814 0 263300 -515.41814 -515.41814 0.048901797 -0.040964718 0.10490984 0.082760269 -515.41814 0 263400 -515.41814 -515.41814 -1.9844968e-05 -0.00040848595 0.00028000271 6.8948332e-05 -515.41814 0 263500 -515.41814 -515.41814 2.2256324e-08 -1.5720508e-07 -2.2284747e-07 4.4682152e-07 -515.41814 0 263524 -515.41814 -515.41814 -2.4564087e-09 6.1858157e-09 -2.8906636e-08 1.5351595e-08 -515.41814 0 Loop time of 0.700019 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 = -515.417008285 -515.418137547 -515.418137547 Force two-norm initial, final = 0.511034 3.56887e-11 Force max component initial, final = 0.355697 2.28439e-11 Final line search alpha, max atom move = 1 2.28439e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59428 | 0.59428 | 0.59428 | 0.0 | 84.89 Neigh | 0.030125 | 0.030125 | 0.030125 | 0.0 | 4.30 Comm | 0.019385 | 0.019385 | 0.019385 | 0.0 | 2.77 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.08 Other | | 0.05555 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24898 ave 24898 max 24898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24898 Ave neighs/atom = 214.638 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263524 -515.51252 -515.51252 -110.28031 416.93419 -289.19853 -458.57659 -515.51252 0 263600 -515.51356 -515.51356 3.7583357 10.576106 8.9113345 -8.2124336 -515.51356 0 263700 -515.51358 -515.51358 0.85370225 -0.43869857 3.1148656 -0.11506023 -515.51358 0 263800 -515.51358 -515.51358 0.044407503 0.3195118 -0.48181524 0.29552595 -515.51358 0 263900 -515.51358 -515.51358 -0.1152239 0.23464124 -0.31511809 -0.26519486 -515.51358 0 264000 -515.51358 -515.51358 0.0028095371 0.013981647 0.013360431 -0.018913467 -515.51358 0 264044 -515.51358 -515.51358 0.00055814033 0.00096404794 0.0010024015 -0.00029202845 -515.51358 0 Loop time of 0.61096 on 1 procs for 520 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.512518243 -515.513577694 -515.513577694 Force two-norm initial, final = 0.558359 1.66814e-06 Force max component initial, final = 0.36236 7.92087e-07 Final line search alpha, max atom move = 1 7.92087e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5216 | 0.5216 | 0.5216 | 0.0 | 85.37 Neigh | 0.02406 | 0.02406 | 0.02406 | 0.0 | 3.94 Comm | 0.016956 | 0.016956 | 0.016956 | 0.0 | 2.78 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.07 Other | | 0.04778 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24910 ave 24910 max 24910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24910 Ave neighs/atom = 214.741 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264044 -515.59831 -515.59831 -82.32293 470.13773 -300.50199 -416.60453 -515.59831 0 264100 -515.5991 -515.5991 -7.1337276 -3.68592 -10.626084 -7.089179 -515.5991 0 264200 -515.59912 -515.59912 -0.035197425 0.065914817 0.18659233 -0.35809942 -515.59912 0 264300 -515.59912 -515.59912 0.11357897 -0.33377242 0.45793171 0.21657761 -515.59912 0 264400 -515.59912 -515.59912 0.0024614018 0.048541448 -0.052947542 0.011790299 -515.59912 0 264500 -515.59912 -515.59912 -0.00097197397 -0.0023660443 -0.0010052528 0.00045537522 -515.59912 0 264600 -515.59912 -515.59912 -3.3725565e-07 -4.4804541e-06 1.0865452e-06 2.3821419e-06 -515.59912 0 264691 -515.59912 -515.59912 -6.873914e-08 -6.5386501e-08 -8.4743008e-08 -5.6087912e-08 -515.59912 0 Loop time of 0.798035 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 = -515.598305882 -515.599115903 -515.599115903 Force two-norm initial, final = 0.562911 9.85868e-11 Force max component initial, final = 0.371449 6.6958e-11 Final line search alpha, max atom move = 1 6.6958e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68691 | 0.68691 | 0.68691 | 0.0 | 86.07 Neigh | 0.023953 | 0.023953 | 0.023953 | 0.0 | 3.00 Comm | 0.021565 | 0.021565 | 0.021565 | 0.0 | 2.70 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.08 Other | | 0.06485 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 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 : 264691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264691 -515.6641 -515.6641 -46.782241 480.33039 -294.60513 -326.07199 -515.6641 0 264700 -515.66447 -515.66447 -140.462 -246.2251 -139.98561 -35.175303 -515.66447 0 264800 -515.66457 -515.66457 3.783151 3.5049776 -1.4594577 9.3039331 -515.66457 0 264900 -515.66457 -515.66457 -0.28942359 -0.26333278 -0.30785169 -0.29708631 -515.66457 0 265000 -515.66457 -515.66457 0.00098809178 0.0041386187 0.0032338582 -0.0044082015 -515.66457 0 265100 -515.66457 -515.66457 4.3853626e-05 0.00027088947 -0.00013852052 -8.080719e-07 -515.66457 0 265200 -515.66457 -515.66457 3.05718e-09 1.2526292e-08 -7.9511484e-09 4.5963967e-09 -515.66457 0 265203 -515.66457 -515.66457 -2.4909566e-09 -7.8876938e-10 -2.6988001e-10 -6.4142203e-09 -515.66457 0 Loop time of 0.612017 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.664098254 -515.664568031 -515.664568031 Force two-norm initial, final = 0.521359 1.02564e-11 Force max component initial, final = 0.379466 5.06774e-12 Final line search alpha, max atom move = 1 5.06774e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52237 | 0.52237 | 0.52237 | 0.0 | 85.35 Neigh | 0.023623 | 0.023623 | 0.023623 | 0.0 | 3.86 Comm | 0.016952 | 0.016952 | 0.016952 | 0.0 | 2.77 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.08 Other | | 0.04844 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24908 ave 24908 max 24908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24908 Ave neighs/atom = 214.724 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 : 265203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265203 -515.70037 -515.70037 -8.0681876 440.55303 -270.86896 -193.88864 -515.70037 0 265300 -515.70054 -515.70054 -0.2556648 5.5251943 -6.5572401 0.26505142 -515.70054 0 265400 -515.70054 -515.70054 -0.086921784 -1.2472897 0.47561078 0.51091361 -515.70054 0 265500 -515.70054 -515.70054 0.20007938 0.21109087 0.66118557 -0.2720383 -515.70054 0 265600 -515.70054 -515.70054 0.20075145 -0.099546281 0.35797771 0.34382291 -515.70054 0 265700 -515.70054 -515.70054 0.054464648 -0.073682938 0.0550592 0.18201768 -515.70054 0 265800 -515.70054 -515.70054 0.037253178 0.033414643 0.048319073 0.030025818 -515.70054 0 265900 -515.70054 -515.70054 0.00046818792 0.0021118151 0.00012943113 -0.00083668251 -515.70054 0 266000 -515.70054 -515.70054 1.7852026e-05 3.1094804e-05 4.2848813e-06 1.8176393e-05 -515.70054 0 266092 -515.70054 -515.70054 -4.8286049e-09 2.1657803e-09 -8.8974599e-09 -7.7541352e-09 -515.70054 0 Loop time of 1.06701 on 1 procs for 889 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.700374382 -515.700544504 -515.700544504 Force two-norm initial, final = 0.438343 1.08499e-11 Force max component initial, final = 0.34802 7.02957e-12 Final line search alpha, max atom move = 1 7.02957e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92033 | 0.92033 | 0.92033 | 0.0 | 86.25 Neigh | 0.03161 | 0.03161 | 0.03161 | 0.0 | 2.96 Comm | 0.02921 | 0.02921 | 0.02921 | 0.0 | 2.74 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.08 Other | | 0.08482 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266092 -515.69956 -515.69956 30.363362 352.23374 -230.8179 -30.325759 -515.69956 0 266100 -515.6996 -515.6996 -34.204999 -32.010702 -41.067478 -29.536819 -515.6996 0 266200 -515.69961 -515.69961 0.12331488 -0.18883397 0.28971122 0.2690674 -515.69961 0 266300 -515.69961 -515.69961 0.014777805 -0.0087807584 0.031455966 0.021658207 -515.69961 0 266391 -515.69961 -515.69961 -0.0080867039 0.0076779235 -0.016030323 -0.015907712 -515.69961 0 Loop time of 0.345337 on 1 procs for 299 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.699557839 -515.699606878 -515.699606878 Force two-norm initial, final = 0.334186 1.95734e-05 Force max component initial, final = 0.278245 1.26649e-05 Final line search alpha, max atom move = 1 1.26649e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30743 | 0.30743 | 0.30743 | 0.0 | 89.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090537 | 0.0090537 | 0.0090537 | 0.0 | 2.62 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.08 Other | | 0.02852 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24901 ave 24901 max 24901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24901 Ave neighs/atom = 214.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266391 -515.65707 -515.65707 64.809385 223.3099 -180.83073 151.94899 -515.65707 0 266400 -515.65726 -515.65726 4.4146717 -1.2708421 -4.0674422 18.5823 -515.65726 0 266500 -515.65729 -515.65729 -2.0658615 4.2737847 0.013917865 -10.485287 -515.65729 0 266600 -515.65729 -515.65729 0.023564163 0.032755856 0.056925339 -0.018988704 -515.65729 0 266700 -515.65729 -515.65729 0.00028189603 -0.00091316919 0.00015099057 0.0016078667 -515.65729 0 266800 -515.65729 -515.65729 2.6808648e-07 1.0727344e-05 -6.9856343e-06 -2.9374506e-06 -515.65729 0 266900 -515.65729 -515.65729 2.2987621e-08 1.4630914e-07 8.1345458e-08 -1.5869174e-07 -515.65729 0 266936 -515.65729 -515.65729 7.9395511e-08 5.748985e-08 7.4742633e-08 1.0595405e-07 -515.65729 0 Loop time of 0.633043 on 1 procs for 545 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.657071811 -515.657287481 -515.657287481 Force two-norm initial, final = 0.266864 1.1657e-10 Force max component initial, final = 0.176405 8.36987e-11 Final line search alpha, max atom move = 1 8.36987e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55483 | 0.55483 | 0.55483 | 0.0 | 87.65 Neigh | 0.0099361 | 0.0099361 | 0.0099361 | 0.0 | 1.57 Comm | 0.016708 | 0.016708 | 0.016708 | 0.0 | 2.64 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.03 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.08 Other | | 0.05086 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266936 -515.57211 -515.57211 94.615155 70.349087 -127.87073 341.3671 -515.57211 0 267000 -515.57282 -515.57282 -2.4978798 -8.6867464 -2.7899286 3.9830355 -515.57282 0 267100 -515.57283 -515.57283 -0.25986138 1.8037083 -2.1402409 -0.44305156 -515.57283 0 267200 -515.57283 -515.57283 0.0024880815 0.003880631 0.0029920027 0.00059161073 -515.57283 0 267218 -515.57283 -515.57283 0.0013444087 0.015980407 -0.0090101649 -0.0029370155 -515.57283 0 Loop time of 0.350693 on 1 procs for 282 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 = -515.572108526 -515.572832482 -515.572832482 Force two-norm initial, final = 0.320789 1.51234e-05 Force max component initial, final = 0.26968 1.26258e-05 Final line search alpha, max atom move = 1 1.26258e-05 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29122 | 0.29122 | 0.29122 | 0.0 | 83.04 Neigh | 0.021908 | 0.021908 | 0.021908 | 0.0 | 6.25 Comm | 0.0099835 | 0.0099835 | 0.0099835 | 0.0 | 2.85 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.02 Modify | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.08 Other | | 0.02725 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24868 ave 24868 max 24868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24868 Ave neighs/atom = 214.379 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 : 267218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267218 -515.44789 -515.44789 125.46565 -80.00508 -74.233199 530.63522 -515.44789 0 267300 -515.44946 -515.44946 -20.477986 -15.005895 -37.339004 -9.089059 -515.44946 0 267400 -515.44946 -515.44946 2.2724384 2.2445377 0.94471555 3.628062 -515.44946 0 267500 -515.44946 -515.44946 -0.90292152 -1.4863753 -0.49361462 -0.7287746 -515.44946 0 267600 -515.44946 -515.44946 0.071918016 0.10685414 0.071585692 0.037314213 -515.44946 0 267700 -515.44946 -515.44946 -0.0012208653 0.0066784142 -0.036471778 0.026130768 -515.44946 0 267800 -515.44946 -515.44946 -0.00014111773 0.044383947 -0.0025702138 -0.042237086 -515.44946 0 267900 -515.44946 -515.44946 0.0020447128 -0.00088239086 0.012615498 -0.0055989688 -515.44946 0 268000 -515.44946 -515.44946 1.8093059e-07 1.7852492e-06 1.2087551e-06 -2.4512125e-06 -515.44946 0 268032 -515.44946 -515.44946 1.184025e-05 -1.4711667e-06 -2.6024044e-05 6.3015961e-05 -515.44946 0 Loop time of 0.971688 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 = energy tolerance Energy initial, next-to-last, final = -515.447889513 -515.449464144 -515.449464144 Force two-norm initial, final = 0.466398 5.46521e-08 Force max component initial, final = 0.41924 4.97827e-08 Final line search alpha, max atom move = 1 4.97827e-08 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84609 | 0.84609 | 0.84609 | 0.0 | 87.07 Neigh | 0.018552 | 0.018552 | 0.018552 | 0.0 | 1.91 Comm | 0.025922 | 0.025922 | 0.025922 | 0.0 | 2.67 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.08 Other | | 0.08015 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 214.207 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 : 268032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268032 -515.29144 -515.29144 161.14392 -203.00542 -22.898455 709.33565 -515.29144 0 268100 -515.29409 -515.29409 44.871885 30.784757 69.233968 34.596931 -515.29409 0 268200 -515.29414 -515.29414 -0.76548638 -0.79733707 -0.78955695 -0.70956514 -515.29414 0 268300 -515.29414 -515.29414 -0.075612603 -0.17558046 0.081917198 -0.13317455 -515.29414 0 268400 -515.29414 -515.29414 -0.52683434 -0.6293156 -0.53225091 -0.41893653 -515.29414 0 268500 -515.29414 -515.29414 -0.0012919728 -0.002077682 -0.00058913988 -0.0012090965 -515.29414 0 268600 -515.29414 -515.29414 4.8502227e-08 1.6172267e-06 -3.2051046e-06 1.7333846e-06 -515.29414 0 268700 -515.29414 -515.29414 -2.7926906e-08 -3.0319514e-08 -2.3757875e-08 -2.9703331e-08 -515.29414 0 268748 -515.29414 -515.29414 -1.1585115e-08 -3.5935308e-08 -3.3846558e-08 3.502652e-08 -515.29414 0 Loop time of 0.888753 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 = -515.29143775 -515.294139115 -515.294139115 Force two-norm initial, final = 0.628814 4.83131e-11 Force max component initial, final = 0.560503 2.84056e-11 Final line search alpha, max atom move = 1 2.84056e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75644 | 0.75644 | 0.75644 | 0.0 | 85.11 Neigh | 0.0351 | 0.0351 | 0.0351 | 0.0 | 3.95 Comm | 0.024688 | 0.024688 | 0.024688 | 0.0 | 2.78 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.08 Other | | 0.07164 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24844 ave 24844 max 24844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24844 Ave neighs/atom = 214.172 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268748 -515.11284 -515.11284 202.40109 -279.83622 22.369523 864.66997 -515.11284 0 268800 -515.11673 -515.11673 -7.6022161 0.59079775 -5.6266504 -17.770796 -515.11673 0 268900 -515.11681 -515.11681 0.020978341 0.13360375 0.1138269 -0.18449562 -515.11681 0 269000 -515.11681 -515.11681 -0.046975406 -0.10732877 0.020757551 -0.054355 -515.11681 0 269100 -515.11681 -515.11681 -0.020463221 -0.0088150215 -0.011873919 -0.040700722 -515.11681 0 269115 -515.11681 -515.11681 0.0040940133 -0.0011795417 -0.010123668 0.02358525 -515.11681 0 Loop time of 0.470698 on 1 procs for 367 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 = -515.112841178 -515.116810307 -515.116810307 Force two-norm initial, final = 0.769428 2.65969e-05 Force max component initial, final = 0.68338 1.86381e-05 Final line search alpha, max atom move = 1 1.86381e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38353 | 0.38353 | 0.38353 | 0.0 | 81.48 Neigh | 0.037014 | 0.037014 | 0.037014 | 0.0 | 7.86 Comm | 0.013665 | 0.013665 | 0.013665 | 0.0 | 2.90 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.07 Other | | 0.03605 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269115 -514.92417 -514.92417 252.22553 -295.57071 59.741043 992.50626 -514.92417 0 269200 -514.9294 -514.9294 38.780408 40.520812 120.0121 -44.191686 -514.9294 0 269300 -514.92941 -514.92941 -0.32096959 0.33709892 -0.87215803 -0.42784966 -514.92941 0 269400 -514.92941 -514.92941 0.13491378 0.10517093 0.0032599382 0.29631047 -514.92941 0 269500 -514.92941 -514.92941 0.024541682 0.023919625 0.025284597 0.024420824 -514.92941 0 269600 -514.92941 -514.92941 -0.00025118071 -0.00040826227 -0.00011352105 -0.0002317588 -514.92941 0 269700 -514.92941 -514.92941 7.2145549e-07 1.7976983e-06 5.4801466e-07 -1.8134652e-07 -514.92941 0 269777 -514.92941 -514.92941 -1.0965828e-08 -1.4458643e-08 -1.2904184e-08 -5.5346563e-09 -514.92941 0 Loop time of 0.800523 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 = -514.924173442 -514.929410232 -514.929410232 Force two-norm initial, final = 0.874502 3.30566e-11 Force max component initial, final = 0.784626 1.14367e-11 Final line search alpha, max atom move = 1 1.14367e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68721 | 0.68721 | 0.68721 | 0.0 | 85.85 Neigh | 0.027029 | 0.027029 | 0.027029 | 0.0 | 3.38 Comm | 0.021969 | 0.021969 | 0.021969 | 0.0 | 2.74 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.08 Other | | 0.06357 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24828 ave 24828 max 24828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24828 Ave neighs/atom = 214.034 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269777 -514.73838 -514.73838 310.29362 -245.04509 89.639526 1086.2864 -514.73838 0 269800 -514.74386 -514.74386 199.98116 100.09463 258.94456 240.9043 -514.74386 0 269900 -514.74469 -514.74469 -8.3990351 -10.844599 -1.9359445 -12.416562 -514.74469 0 270000 -514.74471 -514.74471 3.1427079 4.5745728 3.1499001 1.7036508 -514.74471 0 270100 -514.74471 -514.74471 0.012789398 -0.023059981 0.042033426 0.019394749 -514.74471 0 270200 -514.74471 -514.74471 8.5819627e-06 5.8980569e-06 1.8298164e-05 1.5496676e-06 -514.74471 0 270272 -514.74471 -514.74471 9.8820844e-07 8.1416695e-07 6.1995388e-07 1.5305045e-06 -514.74471 0 Loop time of 0.628025 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 = -514.738380146 -514.74470923 -514.74470923 Force two-norm initial, final = 0.939084 1.48496e-09 Force max component initial, final = 0.859076 1.21031e-09 Final line search alpha, max atom move = 1 1.21031e-09 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51011 | 0.51011 | 0.51011 | 0.0 | 81.22 Neigh | 0.050676 | 0.050676 | 0.050676 | 0.0 | 8.07 Comm | 0.01869 | 0.01869 | 0.01869 | 0.0 | 2.98 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.08 Other | | 0.04794 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24804 ave 24804 max 24804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24804 Ave neighs/atom = 213.828 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270272 -514.56776 -514.56776 360.93037 -148.56953 107.74672 1123.6139 -514.56776 0 270300 -514.57375 -514.57375 8.8649164 -5.9960319 -36.870653 69.461434 -514.57375 0 270400 -514.57468 -514.57468 -3.4267573 -27.579065 9.6171155 7.681678 -514.57468 0 270500 -514.57469 -514.57469 1.4109521 0.17298207 -0.2253539 4.2852283 -514.57469 0 270600 -514.57469 -514.57469 0.33146434 0.24313726 0.61572481 0.13553095 -514.57469 0 270700 -514.57469 -514.57469 -0.30246758 -0.78423955 -0.26447802 0.14131483 -514.57469 0 270800 -514.57469 -514.57469 -0.12837307 0.053170246 -0.082984264 -0.35530518 -514.57469 0 270900 -514.57469 -514.57469 0.59169537 0.49428949 0.79451272 0.48628391 -514.57469 0 271000 -514.57469 -514.57469 -0.0088822246 0.16230266 -0.26642261 0.07747328 -514.57469 0 271100 -514.57469 -514.57469 -3.4339237e-05 -0.00045932348 -0.00039599011 0.00075229588 -514.57469 0 271200 -514.57469 -514.57469 -1.9172538e-06 -1.3418101e-06 -2.5876353e-06 -1.8223159e-06 -514.57469 0 271209 -514.57469 -514.57469 3.353654e-07 -5.8424796e-07 1.1352621e-06 4.5508207e-07 -514.57469 0 Loop time of 1.13673 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.56776085 -514.574686654 -514.574686654 Force two-norm initial, final = 0.954555 6.2101e-09 Force max component initial, final = 0.889017 1.49426e-09 Final line search alpha, max atom move = 1 1.49426e-09 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97767 | 0.97767 | 0.97767 | 0.0 | 86.01 Neigh | 0.033793 | 0.033793 | 0.033793 | 0.0 | 2.97 Comm | 0.031205 | 0.031205 | 0.031205 | 0.0 | 2.75 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.08 Other | | 0.09289 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24792 ave 24792 max 24792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24792 Ave neighs/atom = 213.724 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271209 -514.42188 -514.42188 385.10327 -40.243532 107.96971 1087.5836 -514.42188 0 271300 -514.42858 -514.42858 -4.7221771 20.185842 -7.8412641 -26.511109 -514.42858 0 271400 -514.4286 -514.4286 1.2392192 1.6459626 2.1155328 -0.043837918 -514.4286 0 271500 -514.4286 -514.4286 0.0061141135 -0.0060716214 0.26862053 -0.24420657 -514.4286 0 271600 -514.4286 -514.4286 0.0063190743 0.0029073171 -0.0010968364 0.017146742 -514.4286 0 271700 -514.4286 -514.4286 -4.7048125e-06 -0.00025045204 0.00031605615 -7.9718547e-05 -514.4286 0 271733 -514.4286 -514.4286 6.1889171e-06 2.4584145e-05 5.2329909e-05 -5.8347303e-05 -514.4286 0 Loop time of 0.651741 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.421880914 -514.428604982 -514.428604982 Force two-norm initial, final = 0.914628 6.55531e-08 Force max component initial, final = 0.861005 4.61935e-08 Final line search alpha, max atom move = 1 4.61935e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54576 | 0.54576 | 0.54576 | 0.0 | 83.74 Neigh | 0.034769 | 0.034769 | 0.034769 | 0.0 | 5.33 Comm | 0.018757 | 0.018757 | 0.018757 | 0.0 | 2.88 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.08 Other | | 0.05183 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24784 ave 24784 max 24784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24784 Ave neighs/atom = 213.655 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271733 -514.30622 -514.30622 375.16019 54.622308 92.778142 978.08011 -514.30622 0 271800 -514.31172 -514.31172 0.37446248 -95.370499 31.261871 65.232016 -514.31172 0 271900 -514.31188 -514.31188 2.4596954 9.7203738 2.5328671 -4.8741546 -514.31188 0 272000 -514.31189 -514.31189 0.53524025 1.177852 1.6645988 -1.2367301 -514.31189 0 272100 -514.31189 -514.31189 0.0017921715 0.031923444 0.0061857267 -0.032732657 -514.31189 0 272200 -514.31189 -514.31189 0.040302188 0.039967924 0.045050942 0.035887697 -514.31189 0 272300 -514.31189 -514.31189 0.00086132232 0.000470694 0.0013190633 0.00079420964 -514.31189 0 272400 -514.31189 -514.31189 1.3901456e-05 1.3221405e-05 1.5380619e-05 1.3102345e-05 -514.31189 0 272500 -514.31189 -514.31189 -6.9873013e-11 -1.2316025e-07 3.8082959e-08 8.4867671e-08 -514.31189 0 272600 -514.31189 -514.31189 -3.4492536e-09 8.857678e-09 -5.332599e-08 3.4120551e-08 -514.31189 0 272616 -514.31189 -514.31189 -1.516746e-08 -1.8938263e-08 -1.2254179e-08 -1.4309939e-08 -514.31189 0 Loop time of 1.0803 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 = -514.306221892 -514.311885274 -514.311885274 Force two-norm initial, final = 0.820638 2.44937e-11 Force max component initial, final = 0.774811 1.50116e-11 Final line search alpha, max atom move = 1 1.50116e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91094 | 0.91094 | 0.91094 | 0.0 | 84.32 Neigh | 0.051953 | 0.051953 | 0.051953 | 0.0 | 4.81 Comm | 0.030617 | 0.030617 | 0.030617 | 0.0 | 2.83 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.08 Other | | 0.08569 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24784 ave 24784 max 24784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24784 Ave neighs/atom = 213.655 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272616 -514.22217 -514.22217 328.71664 114.39291 68.42388 803.33312 -514.22217 0 272700 -514.22606 -514.22606 9.4670535 26.251993 15.84106 -13.691892 -514.22606 0 272800 -514.22614 -514.22614 -2.8747769 -3.9309563 0.43411974 -5.1274941 -514.22614 0 272900 -514.22614 -514.22614 0.056870272 0.31126365 -3.6553763 3.5147234 -514.22614 0 273000 -514.22614 -514.22614 -0.019241188 -0.15325269 0.10126385 -0.0057347247 -514.22614 0 273100 -514.22614 -514.22614 -0.0031464034 -0.0098211638 -0.018654077 0.019036031 -514.22614 0 273195 -514.22614 -514.22614 -0.0001855598 -0.00065270406 0.00077871466 -0.00068269 -514.22614 0 Loop time of 0.699195 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 = -514.222172007 -514.226141978 -514.226141978 Force two-norm initial, final = 0.677147 1.33578e-06 Force max component initial, final = 0.636793 6.17632e-07 Final line search alpha, max atom move = 1 6.17632e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58338 | 0.58338 | 0.58338 | 0.0 | 83.44 Neigh | 0.04126 | 0.04126 | 0.04126 | 0.0 | 5.90 Comm | 0.019777 | 0.019777 | 0.019777 | 0.0 | 2.83 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.08 Other | | 0.05411 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24764 ave 24764 max 24764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24764 Ave neighs/atom = 213.483 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273195 -514.1683 -514.1683 249.22783 126.85828 42.663653 578.16157 -514.1683 0 273200 -514.16927 -514.16927 -239.70978 -204.93089 -209.00324 -305.19521 -514.16927 0 273300 -514.17041 -514.17041 -5.4800766 2.9956709 -14.661501 -4.7743999 -514.17041 0 273400 -514.17042 -514.17042 -1.9514508 -10.441981 1.8179088 2.7697199 -514.17042 0 273500 -514.17042 -514.17042 2.0141744 3.0025679 5.1205253 -2.0805701 -514.17042 0 273600 -514.17042 -514.17042 -0.73556931 -0.85214343 -1.0548469 -0.29971756 -514.17042 0 273700 -514.17042 -514.17042 0.23961332 0.29043875 0.24174613 0.18665509 -514.17042 0 273800 -514.17042 -514.17042 -0.024178689 -0.026996784 -0.023920845 -0.021618439 -514.17042 0 273900 -514.17042 -514.17042 1.682278e-05 -0.00037483497 0.00031167876 0.00011362456 -514.17042 0 274000 -514.17042 -514.17042 1.5186134e-07 1.9524571e-06 -1.2169632e-06 -2.7990992e-07 -514.17042 0 274100 -514.17042 -514.17042 1.5884117e-08 3.7954089e-08 8.6781636e-08 -7.7083373e-08 -514.17042 0 274149 -514.17042 -514.17042 2.8754868e-08 8.7376853e-09 4.0430329e-08 3.709659e-08 -514.17042 0 Loop time of 1.14732 on 1 procs for 954 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.168301538 -514.170420039 -514.170420039 Force two-norm initial, final = 0.491986 4.46158e-11 Force max component initial, final = 0.458569 3.20818e-11 Final line search alpha, max atom move = 1 3.20818e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98501 | 0.98501 | 0.98501 | 0.0 | 85.85 Neigh | 0.036032 | 0.036032 | 0.036032 | 0.0 | 3.14 Comm | 0.031545 | 0.031545 | 0.031545 | 0.0 | 2.75 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.08 Other | | 0.09361 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24748 ave 24748 max 24748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24748 Ave neighs/atom = 213.345 Neighbor list builds = 67 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274149 -514.14221 -514.14221 143.00481 91.619336 17.891365 319.50372 -514.14221 0 274200 -514.14282 -514.14282 8.5799192 8.7080412 7.891146 9.1405704 -514.14282 0 274300 -514.14287 -514.14287 0.54791866 -0.49095861 1.6364543 0.49826031 -514.14287 0 274400 -514.14287 -514.14287 0.04361849 0.0088888555 -0.063429937 0.18539655 -514.14287 0 274500 -514.14287 -514.14287 -0.0094505025 -0.031193998 -0.021601032 0.024443523 -514.14287 0 274600 -514.14287 -514.14287 -0.00017324443 -0.00019991323 -0.0001592272 -0.00016059286 -514.14287 0 274700 -514.14287 -514.14287 1.9112789e-07 5.3904655e-07 3.9410434e-07 -3.5976722e-07 -514.14287 0 274731 -514.14287 -514.14287 6.8628502e-08 9.0791438e-08 6.1833223e-08 5.3260844e-08 -514.14287 0 Loop time of 0.665382 on 1 procs for 582 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.142214003 -514.142874344 -514.142874344 Force two-norm initial, final = 0.275075 1.005e-10 Force max component initial, final = 0.253528 7.2058e-11 Final line search alpha, max atom move = 1 7.2058e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57354 | 0.57354 | 0.57354 | 0.0 | 86.20 Neigh | 0.019796 | 0.019796 | 0.019796 | 0.0 | 2.98 Comm | 0.018285 | 0.018285 | 0.018285 | 0.0 | 2.75 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.08 Other | | 0.05309 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24739 ave 24739 max 24739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24739 Ave neighs/atom = 213.267 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274731 -514.14197 -514.14197 18.249191 19.0354 -8.1532465 43.86542 -514.14197 0 274800 -514.14201 -514.14201 -6.0977882 -14.818498 -10.382181 6.9073141 -514.14201 0 274900 -514.14201 -514.14201 -0.55083457 1.3513594 -0.80876401 -2.1950991 -514.14201 0 275000 -514.14201 -514.14201 -0.08920758 0.95778953 -0.042627698 -1.1827846 -514.14201 0 275100 -514.14201 -514.14201 0.30750752 0.68252239 0.1991869 0.040813268 -514.14201 0 275200 -514.14201 -514.14201 -0.0089774161 -0.01323907 -0.0018844974 -0.01180868 -514.14201 0 275300 -514.14201 -514.14201 0.0010216175 0.0036204601 -0.0068614209 0.0063058132 -514.14201 0 275400 -514.14201 -514.14201 -7.3125087e-06 -1.1047393e-05 1.8094426e-06 -1.2699576e-05 -514.14201 0 275500 -514.14201 -514.14201 1.4280227e-07 -1.0815801e-06 -6.4123484e-07 2.1512218e-06 -514.14201 0 275599 -514.14201 -514.14201 -5.09566e-09 -1.2288762e-10 6.4456991e-10 -1.5808662e-08 -514.14201 0 Loop time of 0.990243 on 1 procs for 868 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.141970257 -514.142013424 -514.142013424 Force two-norm initial, final = 0.0432758 1.81671e-11 Force max component initial, final = 0.0348162 1.25474e-11 Final line search alpha, max atom move = 1 1.25474e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86834 | 0.86834 | 0.86834 | 0.0 | 87.69 Neigh | 0.012394 | 0.012394 | 0.012394 | 0.0 | 1.25 Comm | 0.026552 | 0.026552 | 0.026552 | 0.0 | 2.68 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.08 Other | | 0.08197 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24727 ave 24727 max 24727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24727 Ave neighs/atom = 213.164 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 : 275599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275599 -514.16711 -514.16711 -108.2765 -61.012706 -33.935432 -229.88137 -514.16711 0 275600 -514.16711 -514.16711 40.962462 56.347961 69.727236 -3.1878096 -514.16711 0 275700 -514.16754 -514.16754 14.721754 -0.47619873 27.712302 16.929159 -514.16754 0 275800 -514.16755 -514.16755 0.95529813 -5.1502191 7.2208691 0.79524436 -514.16755 0 275900 -514.16756 -514.16756 0.92374518 0.4780009 0.57097542 1.7222592 -514.16756 0 276000 -514.16756 -514.16756 0.021897786 0.01742186 -0.017901914 0.066173411 -514.16756 0 276100 -514.16756 -514.16756 0.0031069889 0.0047344179 0.0011726393 0.0034139095 -514.16756 0 276200 -514.16756 -514.16756 7.0207072e-05 0.0006151055 -0.00037464354 -2.9840748e-05 -514.16756 0 276300 -514.16756 -514.16756 1.4109814e-05 1.9276873e-05 1.2982685e-05 1.0069885e-05 -514.16756 0 276400 -514.16756 -514.16756 2.7024956e-08 2.2251825e-07 -2.4505404e-07 1.0361065e-07 -514.16756 0 276405 -514.16756 -514.16756 5.5318089e-07 2.7186813e-07 7.2621167e-07 6.6146285e-07 -514.16756 0 Loop time of 0.911784 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.167105301 -514.167556166 -514.167556166 Force two-norm initial, final = 0.202402 8.15536e-10 Force max component initial, final = 0.182463 5.76302e-10 Final line search alpha, max atom move = 1 5.76302e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79128 | 0.79128 | 0.79128 | 0.0 | 86.78 Neigh | 0.021048 | 0.021048 | 0.021048 | 0.0 | 2.31 Comm | 0.024925 | 0.024925 | 0.024925 | 0.0 | 2.73 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.09 Other | | 0.07355 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24723 ave 24723 max 24723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24723 Ave neighs/atom = 213.129 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276405 -514.21875 -514.21875 -220.39266 -117.07031 -57.424741 -486.68294 -514.21875 0 276500 -514.22044 -514.22044 -8.4389996 -8.3291413 20.117088 -37.104946 -514.22044 0 276600 -514.22047 -514.22047 8.9402339 2.3515056 9.6674344 14.801762 -514.22047 0 276700 -514.22047 -514.22047 -1.4759294 3.3880935 -1.9780482 -5.8378335 -514.22047 0 276800 -514.22047 -514.22047 -0.054481091 -0.32111593 0.27350294 -0.11583029 -514.22047 0 276900 -514.22047 -514.22047 0.14255333 0.18419932 0.12269796 0.12076272 -514.22047 0 277000 -514.22047 -514.22047 0.07913577 0.24547018 -0.011079291 0.0030164238 -514.22047 0 277100 -514.22047 -514.22047 0.00074588141 -0.0062133436 0.0183588 -0.0099078124 -514.22047 0 277200 -514.22047 -514.22047 -6.4933062e-05 -0.00082942614 0.0010225446 -0.00038791763 -514.22047 0 277300 -514.22047 -514.22047 8.9480651e-09 2.1546998e-09 6.3437985e-08 -3.8748489e-08 -514.22047 0 277400 -514.22047 -514.22047 4.0804451e-08 5.6746737e-08 3.5801501e-08 2.9865115e-08 -514.22047 0 277439 -514.22047 -514.22047 -2.8137927e-08 -9.69932e-09 4.0979544e-08 -1.15694e-07 -514.22047 0 Loop time of 1.22509 on 1 procs for 1034 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.218747894 -514.220471626 -514.220471626 Force two-norm initial, final = 0.421172 9.80369e-11 Force max component initial, final = 0.386217 9.1805e-11 Final line search alpha, max atom move = 1 9.1805e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0395 | 1.0395 | 1.0395 | 0.0 | 84.85 Neigh | 0.050428 | 0.050428 | 0.050428 | 0.0 | 4.12 Comm | 0.034498 | 0.034498 | 0.034498 | 0.0 | 2.82 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.08 Other | | 0.09945 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24731 ave 24731 max 24731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24731 Ave neighs/atom = 213.198 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277439 -514.29884 -514.29884 -313.0811 -133.83048 -80.606512 -724.80631 -514.29884 0 277500 -514.30221 -514.30221 -86.882686 -62.779495 -101.10939 -96.759171 -514.30221 0 277600 -514.30237 -514.30237 -2.6198395 -5.2485402 -6.6708968 4.0599184 -514.30237 0 277700 -514.30237 -514.30237 -0.79347911 -4.9640804 -0.51985244 3.1034955 -514.30237 0 277800 -514.30238 -514.30238 -0.31540365 -0.90727139 1.696877 -1.7358165 -514.30238 0 277900 -514.30238 -514.30238 0.00029854935 0.013304018 0.004237963 -0.016646333 -514.30238 0 277946 -514.30238 -514.30238 -0.00035426838 0.002308409 -0.0017143651 -0.0016568491 -514.30238 0 Loop time of 0.639272 on 1 procs for 507 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.298842631 -514.302375952 -514.302375952 Force two-norm initial, final = 0.618931 3.16852e-06 Force max component initial, final = 0.574961 1.83032e-06 Final line search alpha, max atom move = 1 1.83032e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51617 | 0.51617 | 0.51617 | 0.0 | 80.74 Neigh | 0.052567 | 0.052567 | 0.052567 | 0.0 | 8.22 Comm | 0.019684 | 0.019684 | 0.019684 | 0.0 | 3.08 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.08 Other | | 0.05025 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24731 ave 24731 max 24731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24731 Ave neighs/atom = 213.198 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277946 -514.40926 -514.40926 -386.73209 -113.22868 -104.11907 -942.84851 -514.40926 0 278000 -514.41451 -514.41451 -32.677483 -23.122471 -113.88195 38.971976 -514.41451 0 278100 -514.41475 -514.41475 0.48916761 -3.2890774 2.9126901 1.8438901 -514.41475 0 278200 -514.41476 -514.41476 3.2844627 1.1859126 2.6840487 5.9834267 -514.41476 0 278300 -514.41476 -514.41476 -2.8719194 -8.1738463 -2.3093203 1.8674085 -514.41476 0 278400 -514.41476 -514.41476 0.069871959 0.091827869 0.031975829 0.08581218 -514.41476 0 278474 -514.41476 -514.41476 0.0011978322 -0.027920894 0.039598902 -0.0080845111 -514.41476 0 Loop time of 0.635643 on 1 procs for 528 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.409263935 -514.41475787 -514.41475787 Force two-norm initial, final = 0.796514 4.25475e-05 Force max component initial, final = 0.747527 3.13767e-05 Final line search alpha, max atom move = 1 3.13767e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51983 | 0.51983 | 0.51983 | 0.0 | 81.78 Neigh | 0.04611 | 0.04611 | 0.04611 | 0.0 | 7.25 Comm | 0.019009 | 0.019009 | 0.019009 | 0.0 | 2.99 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.08 Other | | 0.05011 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24755 ave 24755 max 24755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24755 Ave neighs/atom = 213.405 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278474 -514.55035 -514.55035 -433.61792 -57.631478 -121.77984 -1121.4425 -514.55035 0 278500 -514.55637 -514.55637 -83.803147 45.051016 -227.17945 -69.281001 -514.55637 0 278600 -514.55743 -514.55743 -11.406023 -3.2084628 -13.798335 -17.211272 -514.55743 0 278700 -514.55743 -514.55743 -2.5095857 1.3378981 -0.25597159 -8.6106837 -514.55743 0 278800 -514.55743 -514.55743 0.12433013 0.23725911 0.097278289 0.038453007 -514.55743 0 278900 -514.55743 -514.55743 0.013970899 -0.035985143 0.037937112 0.039960728 -514.55743 0 279000 -514.55743 -514.55743 0.00084556988 0.00082003963 -0.00096391475 0.0026805848 -514.55743 0 279100 -514.55743 -514.55743 0.00022144763 -5.5606553e-05 0.00024346188 0.00047648756 -514.55743 0 279200 -514.55743 -514.55743 2.230259e-06 2.3425288e-06 2.4347515e-06 1.9134967e-06 -514.55743 0 279258 -514.55743 -514.55743 -4.9556422e-08 -6.1421077e-08 -3.8950438e-08 -4.829775e-08 -514.55743 0 Loop time of 0.912574 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 = -514.550345297 -514.557434509 -514.557434509 Force two-norm initial, final = 0.940721 8.00999e-11 Force max component initial, final = 0.888564 4.86341e-11 Final line search alpha, max atom move = 1 4.86341e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76744 | 0.76744 | 0.76744 | 0.0 | 84.10 Neigh | 0.044025 | 0.044025 | 0.044025 | 0.0 | 4.82 Comm | 0.026268 | 0.026268 | 0.026268 | 0.0 | 2.88 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.08 Other | | 0.0739 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24767 ave 24767 max 24767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24767 Ave neighs/atom = 213.509 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279258 -514.71898 -514.71898 -445.00146 28.550817 -126.8298 -1236.7254 -514.71898 0 279300 -514.72608 -514.72608 -15.116189 26.324527 94.16966 -165.84275 -514.72608 0 279400 -514.72682 -514.72682 5.3451439 7.5267354 8.1350427 0.37365371 -514.72682 0 279500 -514.72683 -514.72683 1.8786665 3.8857008 1.1752671 0.57503172 -514.72683 0 279600 -514.72683 -514.72683 1.1839136 2.6226898 0.213012 0.71603895 -514.72683 0 279700 -514.72683 -514.72683 -0.021009367 0.016808818 0.0080391268 -0.087876046 -514.72683 0 279800 -514.72683 -514.72683 -0.029804477 -0.014611018 -0.012632613 -0.062169801 -514.72683 0 279900 -514.72683 -514.72683 -4.1555803e-05 7.6028853e-05 -5.7055587e-05 -0.00014364068 -514.72683 0 279946 -514.72683 -514.72683 -0.00017341426 -0.00011407496 -0.0002099614 -0.00019620644 -514.72683 0 Loop time of 0.834784 on 1 procs for 688 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.718975965 -514.726828717 -514.726828717 Force two-norm initial, final = 1.03475 2.54074e-07 Force max component initial, final = 0.979258 1.66157e-07 Final line search alpha, max atom move = 1 1.66157e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69571 | 0.69571 | 0.69571 | 0.0 | 83.34 Neigh | 0.046341 | 0.046341 | 0.046341 | 0.0 | 5.55 Comm | 0.024215 | 0.024215 | 0.024215 | 0.0 | 2.90 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.08 Other | | 0.06773 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24763 ave 24763 max 24763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24763 Ave neighs/atom = 213.474 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279946 -514.90761 -514.90761 -419.55668 128.38423 -114.38551 -1272.6687 -514.90761 0 280000 -514.91479 -514.91479 -38.251147 -15.786499 -50.860361 -48.106581 -514.91479 0 280100 -514.91521 -514.91521 -7.0739808 -12.536179 5.7115818 -14.397345 -514.91521 0 280200 -514.91523 -514.91523 0.037777669 0.11783227 0.0017750622 -0.0062743223 -514.91523 0 280300 -514.91523 -514.91523 -0.0043319966 -0.0078181401 -0.0027167085 -0.0024611413 -514.91523 0 280400 -514.91523 -514.91523 -2.9890795e-05 -0.00013526632 -7.5562879e-05 0.00012115682 -514.91523 0 280500 -514.91523 -514.91523 -9.5844524e-06 -1.0346806e-05 -5.8116418e-06 -1.2594909e-05 -514.91523 0 280600 -514.91523 -514.91523 2.487165e-08 -1.3478488e-07 -1.3371334e-07 3.4311318e-07 -514.91523 0 280635 -514.91523 -514.91523 -9.8869661e-09 -2.8918575e-08 5.956525e-09 -6.6988485e-09 -514.91523 0 Loop time of 0.882997 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 = -514.907608603 -514.915227164 -514.915227164 Force two-norm initial, final = 1.0678 3.85538e-11 Force max component initial, final = 1.00708 2.28682e-11 Final line search alpha, max atom move = 1 2.28682e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73026 | 0.73026 | 0.73026 | 0.0 | 82.70 Neigh | 0.052176 | 0.052176 | 0.052176 | 0.0 | 5.91 Comm | 0.026667 | 0.026667 | 0.026667 | 0.0 | 3.02 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.08 Other | | 0.07301 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24816 ave 24816 max 24816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24816 Ave neighs/atom = 213.931 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280635 -515.1048 -515.1048 -369.46657 208.70663 -87.362318 -1229.744 -515.1048 0 280700 -515.11124 -515.11124 -15.038361 -13.956711 10.388323 -41.546696 -515.11124 0 280800 -515.11139 -515.11139 1.360476 -0.062192893 1.9660783 2.1775425 -515.11139 0 280900 -515.11139 -515.11139 -0.15050206 0.22996247 -0.49131606 -0.19015261 -515.11139 0 281000 -515.11139 -515.11139 0.10495884 0.52018144 0.17288416 -0.37818908 -515.11139 0 281100 -515.11139 -515.11139 0.0011820927 0.0033094403 0.0027879612 -0.0025511235 -515.11139 0 281200 -515.11139 -515.11139 0.00011935184 0.0019486354 -0.0019680151 0.00037743524 -515.11139 0 281300 -515.11139 -515.11139 -1.990049e-05 -2.7399992e-05 -1.5589802e-05 -1.6711675e-05 -515.11139 0 281400 -515.11139 -515.11139 6.1122705e-08 -5.5558673e-07 7.387945e-07 1.6034452e-10 -515.11139 0 281449 -515.11139 -515.11139 -1.0953031e-09 -2.1292995e-09 -5.7156433e-09 4.5590335e-09 -515.11139 0 Loop time of 0.940481 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.104797029 -515.111394726 -515.111394726 Force two-norm initial, final = 1.03902 8.96762e-12 Force max component initial, final = 0.972588 4.5188e-12 Final line search alpha, max atom move = 1 4.5188e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79064 | 0.79064 | 0.79064 | 0.0 | 84.07 Neigh | 0.045919 | 0.045919 | 0.045919 | 0.0 | 4.88 Comm | 0.027257 | 0.027257 | 0.027257 | 0.0 | 2.90 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.08 Other | | 0.0757 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24855 ave 24855 max 24855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24855 Ave neighs/atom = 214.267 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281449 -515.29715 -515.29715 -313.33844 238.27422 -52.74796 -1125.5416 -515.29715 0 281500 -515.30199 -515.30199 -34.916094 55.317411 -115.04297 -45.022724 -515.30199 0 281600 -515.30232 -515.30232 8.2666719 3.9959806 19.190189 1.6138462 -515.30232 0 281700 -515.30233 -515.30233 -13.726207 -10.88189 -16.112498 -14.184233 -515.30233 0 281800 -515.30234 -515.30234 0.13153319 0.077043813 0.3015726 0.015983143 -515.30234 0 281900 -515.30234 -515.30234 0.10203774 0.12371199 0.10229168 0.080109544 -515.30234 0 282000 -515.30234 -515.30234 0.00070058858 0.0013856153 0.00070997826 6.1721482e-06 -515.30234 0 282100 -515.30234 -515.30234 2.6916401e-05 7.8755419e-05 0.00010258622 -0.00010059244 -515.30234 0 282200 -515.30234 -515.30234 7.9931342e-08 5.321623e-07 -4.0795964e-07 1.1559137e-07 -515.30234 0 282261 -515.30234 -515.30234 9.1908882e-09 1.5475662e-08 1.4021819e-08 -1.9248168e-09 -515.30234 0 Loop time of 0.997509 on 1 procs for 812 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.297154955 -515.302335069 -515.302335069 Force two-norm initial, final = 0.956566 2.68292e-11 Force max component initial, final = 0.889786 1.22275e-11 Final line search alpha, max atom move = 1 1.22275e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82712 | 0.82712 | 0.82712 | 0.0 | 82.92 Neigh | 0.059642 | 0.059642 | 0.059642 | 0.0 | 5.98 Comm | 0.029341 | 0.029341 | 0.029341 | 0.0 | 2.94 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.08 Other | | 0.08036 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24839 ave 24839 max 24839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24839 Ave neighs/atom = 214.129 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282261 -515.47142 -515.47142 -258.88481 208.84057 -10.727812 -974.76719 -515.47142 0 282300 -515.47484 -515.47484 -126.04588 -135.2456 -25.074149 -217.81788 -515.47484 0 282400 -515.47508 -515.47508 -3.6614496 -7.6438521 1.2550903 -4.5955869 -515.47508 0 282500 -515.47508 -515.47508 -1.9294789 -2.6964473 0.22138693 -3.3133762 -515.47508 0 282600 -515.47508 -515.47508 0.22140052 1.4249429 -1.1106657 0.34992434 -515.47508 0 282700 -515.47508 -515.47508 -0.021886019 0.030027281 -0.01757957 -0.078105766 -515.47508 0 282738 -515.47508 -515.47508 0.006202337 0.00031328722 -0.0098024665 0.02809619 -515.47508 0 Loop time of 0.575946 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 = -515.471422633 -515.475084093 -515.475084093 Force two-norm initial, final = 0.827881 2.35768e-05 Force max component initial, final = 0.770334 2.2207e-05 Final line search alpha, max atom move = 1 2.2207e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47496 | 0.47496 | 0.47496 | 0.0 | 82.47 Neigh | 0.037286 | 0.037286 | 0.037286 | 0.0 | 6.47 Comm | 0.017153 | 0.017153 | 0.017153 | 0.0 | 2.98 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.08 Other | | 0.04598 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24847 ave 24847 max 24847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24847 Ave neighs/atom = 214.198 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282738 -515.61592 -515.61592 -207.92452 124.55131 38.999757 -787.32462 -515.61592 0 282800 -515.6181 -515.6181 -3.3387265 5.8999888 -16.848877 0.93270882 -515.6181 0 282900 -515.61817 -515.61817 5.1533645 1.6618818 11.366546 2.4316655 -515.61817 0 283000 -515.61818 -515.61818 -0.38946496 -0.27642756 -0.50333311 -0.3886342 -515.61818 0 283100 -515.61818 -515.61818 -0.051356475 -0.022319372 -0.078766635 -0.052983418 -515.61818 0 283200 -515.61818 -515.61818 -2.6018546e-05 -7.229538e-05 -2.9825984e-05 2.4065727e-05 -515.61818 0 283300 -515.61818 -515.61818 -4.6800799e-08 -8.3415983e-08 8.1273246e-08 -1.3825966e-07 -515.61818 0 283400 -515.61818 -515.61818 -1.9228331e-08 -7.5858255e-08 -3.3651027e-08 5.182429e-08 -515.61818 0 283418 -515.61818 -515.61818 3.9122117e-09 -1.912299e-09 1.8371392e-09 1.1811795e-08 -515.61818 0 Loop time of 0.826596 on 1 procs for 680 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.615916157 -515.61817539 -515.61817539 Force two-norm initial, final = 0.662879 1.52261e-11 Force max component initial, final = 0.622049 9.33348e-12 Final line search alpha, max atom move = 1 9.33348e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68642 | 0.68642 | 0.68642 | 0.0 | 83.04 Neigh | 0.047386 | 0.047386 | 0.047386 | 0.0 | 5.73 Comm | 0.024418 | 0.024418 | 0.024418 | 0.0 | 2.95 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.09 Other | | 0.06749 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24876 ave 24876 max 24876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24876 Ave neighs/atom = 214.448 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283418 -515.72174 -515.72174 -161.33417 -1.9382906 94.567619 -576.63183 -515.72174 0 283500 -515.72287 -515.72287 -1.330357 6.5295933 4.0963051 -14.616969 -515.72287 0 283600 -515.72288 -515.72288 -0.93231502 0.34173804 0.049697045 -3.1883802 -515.72288 0 283691 -515.72288 -515.72288 0.057205993 0.22944553 0.0038779016 -0.061705455 -515.72288 0 Loop time of 0.302568 on 1 procs for 273 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 = -515.721737893 -515.722883794 -515.722883794 Force two-norm initial, final = 0.484693 0.000190713 Force max component initial, final = 0.455504 0.000181215 Final line search alpha, max atom move = 1 0.000181215 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25087 | 0.25087 | 0.25087 | 0.0 | 82.92 Neigh | 0.019211 | 0.019211 | 0.019211 | 0.0 | 6.35 Comm | 0.0089052 | 0.0089052 | 0.0089052 | 0.0 | 2.94 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.08 Other | | 0.0233 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24881 ave 24881 max 24881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24881 Ave neighs/atom = 214.491 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 : 283691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283691 -515.78371 -515.78371 -117.96655 -150.08239 153.07837 -356.89562 -515.78371 0 283700 -515.78402 -515.78402 107.44682 292.14811 25.039504 5.152837 -515.78402 0 283800 -515.78412 -515.78412 0.80505207 -3.1739429 0.9761312 4.6129679 -515.78412 0 283900 -515.78412 -515.78412 0.80192467 1.8152581 -0.28400973 0.87452561 -515.78412 0 284000 -515.78412 -515.78412 0.40162955 1.1822764 1.0295614 -1.0069491 -515.78412 0 284100 -515.78412 -515.78412 0.011507514 0.065008476 -0.043877287 0.013391354 -515.78412 0 284200 -515.78412 -515.78412 -1.3895192e-05 -8.5778235e-05 3.9345725e-05 4.7469356e-06 -515.78412 0 284204 -515.78412 -515.78412 3.6201902e-05 -0.00016143775 0.00019142164 7.8621821e-05 -515.78412 0 Loop time of 0.585367 on 1 procs for 513 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.783706699 -515.784122924 -515.784122924 Force two-norm initial, final = 0.340499 2.2506e-07 Force max component initial, final = 0.281891 1.51168e-07 Final line search alpha, max atom move = 1 1.51168e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50222 | 0.50222 | 0.50222 | 0.0 | 85.80 Neigh | 0.017823 | 0.017823 | 0.017823 | 0.0 | 3.04 Comm | 0.016465 | 0.016465 | 0.016465 | 0.0 | 2.81 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.08 Other | | 0.04824 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24900 ave 24900 max 24900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24900 Ave neighs/atom = 214.655 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 : 284204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284204 -515.8008 -515.8008 -75.167732 -295.80862 211.41958 -141.11416 -515.8008 0 284300 -515.80088 -515.80088 0.12932201 -0.41919811 0.26880128 0.53836286 -515.80088 0 284400 -515.80088 -515.80088 0.68851939 0.77375342 0.56002552 0.73177922 -515.80088 0 284500 -515.80088 -515.80088 -0.05366493 -0.066860925 -0.039291334 -0.05484253 -515.80088 0 284600 -515.80088 -515.80088 0.0066803793 0.011978037 0.0061867821 0.0018763192 -515.80088 0 284700 -515.80088 -515.80088 7.5751226e-08 -5.5923783e-07 -4.3598761e-07 1.2224791e-06 -515.80088 0 284780 -515.80088 -515.80088 2.5581889e-08 4.1127317e-08 3.4831002e-08 7.8734707e-10 -515.80088 0 Loop time of 0.669571 on 1 procs for 576 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.800798155 -515.80088038 -515.80088038 Force two-norm initial, final = 0.309647 4.49293e-11 Force max component initial, final = 0.233623 3.24839e-11 Final line search alpha, max atom move = 1 3.24839e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58213 | 0.58213 | 0.58213 | 0.0 | 86.94 Neigh | 0.011276 | 0.011276 | 0.011276 | 0.0 | 1.68 Comm | 0.018603 | 0.018603 | 0.018603 | 0.0 | 2.78 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.09 Other | | 0.05686 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 284780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284780 -515.77604 -515.77604 -32.456956 -417.91394 262.51754 58.025539 -515.77604 0 284800 -515.77612 -515.77612 -2.1103218 -1.9031075 -0.85604159 -3.5718164 -515.77612 0 284900 -515.77613 -515.77613 0.029499741 -0.099464451 0.048641145 0.13932253 -515.77613 0 285000 -515.77613 -515.77613 -0.0023869049 -0.006521367 -0.009259377 0.0086200292 -515.77613 0 285100 -515.77613 -515.77613 -0.0049452606 -0.0018177233 -0.0084464237 -0.0045716348 -515.77613 0 285200 -515.77613 -515.77613 -1.2446956e-06 -1.1536947e-06 -1.3708199e-06 -1.2095722e-06 -515.77613 0 285300 -515.77613 -515.77613 -3.0323007e-09 -1.2780309e-08 -1.1186835e-08 1.4870241e-08 -515.77613 0 285321 -515.77613 -515.77613 9.746613e-10 4.6863261e-09 -1.9736045e-09 2.1126236e-10 -515.77613 0 Loop time of 0.594048 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 = -515.776037797 -515.776125276 -515.776125276 Force two-norm initial, final = 0.393765 6.79277e-12 Force max component initial, final = 0.330043 3.70165e-12 Final line search alpha, max atom move = 1 3.70165e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52305 | 0.52305 | 0.52305 | 0.0 | 88.05 Neigh | 0.004178 | 0.004178 | 0.004178 | 0.0 | 0.70 Comm | 0.016193 | 0.016193 | 0.016193 | 0.0 | 2.73 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.08 Other | | 0.04999 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24888 ave 24888 max 24888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24888 Ave neighs/atom = 214.552 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 : 285321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285321 -515.71586 -515.71586 9.2687725 -501.62797 298.67717 230.75712 -515.71586 0 285400 -515.71619 -515.71619 -1.6705148 -2.1654284 11.953452 -14.799568 -515.71619 0 285500 -515.71619 -515.71619 -1.0310219 1.0672131 -1.9235062 -2.2367725 -515.71619 0 285600 -515.71619 -515.71619 -0.26244118 -0.89667089 0.3715213 -0.26217395 -515.71619 0 285700 -515.71619 -515.71619 -0.038019225 0.019661421 0.03860511 -0.17232421 -515.71619 0 285798 -515.71619 -515.71619 -0.0026270026 -0.0020780761 -0.0032404205 -0.0025625113 -515.71619 0 Loop time of 0.524036 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 = -515.715863117 -515.716187894 -515.716187894 Force two-norm initial, final = 0.501785 4.17884e-06 Force max component initial, final = 0.39615 2.55868e-06 Final line search alpha, max atom move = 1 2.55868e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45315 | 0.45315 | 0.45315 | 0.0 | 86.47 Neigh | 0.013251 | 0.013251 | 0.013251 | 0.0 | 2.53 Comm | 0.014495 | 0.014495 | 0.014495 | 0.0 | 2.77 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.08 Other | | 0.04263 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285798 -515.63512 -515.63512 121.14076 40.682636 -103.84774 426.58739 -515.63512 0 285800 -515.63515 -515.63515 31.909712 64.524454 87.875184 -56.670501 -515.63515 0 285900 -515.63576 -515.63576 -2.9298847 -4.1049946 -2.7747451 -1.9099143 -515.63576 0 286000 -515.63576 -515.63576 -2.4372916 -2.7896881 -2.5697605 -1.9524262 -515.63576 0 286017 -515.63576 -515.63576 0.16825136 0.17039465 0.16787259 0.16648685 -515.63576 0 Loop time of 0.270983 on 1 procs for 219 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 = -515.635115674 -515.635758379 -515.635758379 Force two-norm initial, final = 0.366265 0.000241835 Force max component initial, final = 0.336895 0.000134581 Final line search alpha, max atom move = 1 0.000134581 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22105 | 0.22105 | 0.22105 | 0.0 | 81.57 Neigh | 0.019194 | 0.019194 | 0.019194 | 0.0 | 7.08 Comm | 0.0084243 | 0.0084243 | 0.0084243 | 0.0 | 3.11 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.03 Modify | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.08 Other | | 0.02204 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286017 -515.53439 -515.53439 62.645008 -515.62698 264.65235 438.90965 -515.53439 0 286100 -515.5353 -515.5353 -7.99824 -10.105521 -11.929681 -1.9595172 -515.5353 0 286200 -515.53531 -515.53531 1.5119801 2.1184146 0.57138584 1.8461397 -515.53531 0 286300 -515.53531 -515.53531 0.75285978 1.1474667 1.5533743 -0.44226169 -515.53531 0 286400 -515.53531 -515.53531 -0.0025842573 0.0030105314 -0.019464683 0.0087013794 -515.53531 0 286500 -515.53531 -515.53531 8.2627436e-05 0.00033657921 -4.9882475e-05 -3.8814426e-05 -515.53531 0 286527 -515.53531 -515.53531 0.0020688801 0.0016065834 0.0023548431 0.0022452137 -515.53531 0 Loop time of 0.574016 on 1 procs for 510 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 = -515.534388951 -515.535305365 -515.535305365 Force two-norm initial, final = 0.590029 2.90504e-06 Force max component initial, final = 0.407251 1.85976e-06 Final line search alpha, max atom move = 1 1.85976e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49482 | 0.49482 | 0.49482 | 0.0 | 86.20 Neigh | 0.014041 | 0.014041 | 0.014041 | 0.0 | 2.45 Comm | 0.016412 | 0.016412 | 0.016412 | 0.0 | 2.86 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.08 Other | | 0.04816 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24866 ave 24866 max 24866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24866 Ave neighs/atom = 214.362 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286527 -515.41971 -515.41971 108.023 -488.83166 267.32902 545.57164 -515.41971 0 286600 -515.42101 -515.42101 2.6380193 1.4522366 1.4889985 4.9728227 -515.42101 0 286700 -515.42102 -515.42102 1.6400909 -0.75042737 0.75033453 4.9203655 -515.42102 0 286800 -515.42103 -515.42103 0.25734021 0.56840302 0.035805324 0.16781228 -515.42103 0 286900 -515.42103 -515.42103 -0.0010041952 -0.016714059 -0.019500903 0.033202376 -515.42103 0 287000 -515.42103 -515.42103 5.0821319e-07 -2.9804334e-06 4.6160661e-06 -1.1099319e-07 -515.42103 0 287100 -515.42103 -515.42103 3.2541632e-08 5.5188012e-08 4.8539015e-08 -6.102132e-09 -515.42103 0 287175 -515.42103 -515.42103 1.0169669e-08 9.1579645e-09 1.1685747e-08 9.6652943e-09 -515.42103 0 Loop time of 0.769255 on 1 procs for 648 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.419713959 -515.421025158 -515.421025158 Force two-norm initial, final = 0.636425 1.88028e-11 Force max component initial, final = 0.430932 9.23014e-12 Final line search alpha, max atom move = 1 9.23014e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66118 | 0.66118 | 0.66118 | 0.0 | 85.95 Neigh | 0.01952 | 0.01952 | 0.01952 | 0.0 | 2.54 Comm | 0.022247 | 0.022247 | 0.022247 | 0.0 | 2.89 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.08 Other | | 0.06555 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24862 ave 24862 max 24862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24862 Ave neighs/atom = 214.328 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287175 -515.30218 -515.30218 154.48859 -410.70973 253.6111 620.56441 -515.30218 0 287200 -515.30358 -515.30358 3.8327334 -18.198652 16.462408 13.234445 -515.30358 0 287300 -515.30376 -515.30376 0.30696302 2.7769012 3.5681893 -5.4242014 -515.30376 0 287400 -515.30377 -515.30377 -0.047773661 -0.28611981 0.019216967 0.12358186 -515.30377 0 287500 -515.30377 -515.30377 -0.68855737 -1.1908039 -0.95587341 0.081005223 -515.30377 0 287600 -515.30377 -515.30377 0.0081689995 0.066041909 -0.041112122 -0.00042278899 -515.30377 0 287700 -515.30377 -515.30377 5.4447809e-06 4.8383599e-05 -2.3194462e-05 -8.8547942e-06 -515.30377 0 287752 -515.30377 -515.30377 6.8043711e-05 5.382013e-05 7.5968219e-05 7.4342782e-05 -515.30377 0 Loop time of 0.676275 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 = -515.302177273 -515.303768956 -515.303768956 Force two-norm initial, final = 0.644456 9.43864e-08 Force max component initial, final = 0.490223 6.00158e-08 Final line search alpha, max atom move = 1 6.00158e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56208 | 0.56208 | 0.56208 | 0.0 | 83.11 Neigh | 0.038899 | 0.038899 | 0.038899 | 0.0 | 5.75 Comm | 0.020118 | 0.020118 | 0.020118 | 0.0 | 2.97 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.08 Other | | 0.05453 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24870 ave 24870 max 24870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24870 Ave neighs/atom = 214.397 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287752 -515.1919 -515.1919 193.55168 -298.64826 225.35696 653.94634 -515.1919 0 287800 -515.19346 -515.19346 15.932847 32.013096 -7.5014109 23.286856 -515.19346 0 287900 -515.19357 -515.19357 1.5155237 -0.88374511 5.0596296 0.37068646 -515.19357 0 288000 -515.19357 -515.19357 -0.4945862 -1.27631 -0.53434251 0.3268939 -515.19357 0 288100 -515.19357 -515.19357 -0.145314 -0.16768804 -0.18769923 -0.080554726 -515.19357 0 288191 -515.19357 -515.19357 -0.000771315 -0.00044575553 -0.0061040296 0.0042358402 -515.19357 0 Loop time of 0.542731 on 1 procs for 439 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.191896786 -515.193568084 -515.193568084 Force two-norm initial, final = 0.619169 7.87824e-06 Force max component initial, final = 0.516675 4.82338e-06 Final line search alpha, max atom move = 1 4.82338e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4477 | 0.4477 | 0.4477 | 0.0 | 82.49 Neigh | 0.034563 | 0.034563 | 0.034563 | 0.0 | 6.37 Comm | 0.016247 | 0.016247 | 0.016247 | 0.0 | 2.99 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.08 Other | | 0.0437 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24857 ave 24857 max 24857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24857 Ave neighs/atom = 214.284 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288191 -515.09713 -515.09713 213.49133 -180.78876 185.70041 635.56233 -515.09713 0 288200 -515.09817 -515.09817 -189.79016 127.11394 -361.26835 -335.21608 -515.09817 0 288300 -515.09862 -515.09862 -3.0681225 -1.5204305 1.171152 -8.8550889 -515.09862 0 288400 -515.09863 -515.09863 0.83206718 1.7301757 0.39947348 0.36655235 -515.09863 0 288500 -515.09863 -515.09863 0.15229643 -0.088960905 0.52350836 0.022341821 -515.09863 0 288600 -515.09863 -515.09863 0.0072219617 -0.0066767243 0.0032311265 0.025111483 -515.09863 0 288700 -515.09863 -515.09863 7.4232316e-06 -0.00011592219 5.8795964e-05 7.9395918e-05 -515.09863 0 288780 -515.09863 -515.09863 1.3274384e-06 1.3969675e-06 1.3492782e-06 1.2360696e-06 -515.09863 0 Loop time of 0.705344 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.097129613 -515.098628243 -515.098628243 Force two-norm initial, final = 0.564098 2.46816e-09 Force max component initial, final = 0.502249 1.10426e-09 Final line search alpha, max atom move = 1 1.10426e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59563 | 0.59563 | 0.59563 | 0.0 | 84.45 Neigh | 0.030501 | 0.030501 | 0.030501 | 0.0 | 4.32 Comm | 0.020482 | 0.020482 | 0.020482 | 0.0 | 2.90 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.08 Other | | 0.05804 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24845 ave 24845 max 24845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24845 Ave neighs/atom = 214.181 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288780 -515.02379 -515.02379 203.87165 -90.840653 138.36085 564.09475 -515.02379 0 288800 -515.02466 -515.02466 -5.7719151 33.943162 -9.1422137 -42.116694 -515.02466 0 288900 -515.02489 -515.02489 -1.3270813 -10.254509 3.3293457 2.9439199 -515.02489 0 289000 -515.0249 -515.0249 0.29188669 0.31859748 0.17622003 0.38084256 -515.0249 0 289100 -515.0249 -515.0249 0.33615055 0.31289153 0.31133688 0.38422324 -515.0249 0 289167 -515.0249 -515.0249 0.047713121 0.0064820621 0.067596561 0.06906074 -515.0249 0 Loop time of 0.484917 on 1 procs for 387 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.023793724 -515.024895945 -515.024895945 Force two-norm initial, final = 0.48152 0.000144276 Force max component initial, final = 0.445869 5.45852e-05 Final line search alpha, max atom move = 1 5.45852e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38741 | 0.38741 | 0.38741 | 0.0 | 79.89 Neigh | 0.044879 | 0.044879 | 0.044879 | 0.0 | 9.25 Comm | 0.01492 | 0.01492 | 0.01492 | 0.0 | 3.08 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.08 Other | | 0.03725 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24841 ave 24841 max 24841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24841 Ave neighs/atom = 214.147 Neighbor list builds = 81 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289167 -514.97549 -514.97549 167.36842 -33.8182 87.803023 448.12043 -514.97549 0 289200 -514.97604 -514.97604 -7.3558875 11.153785 -12.175495 -21.045952 -514.97604 0 289300 -514.9761 -514.9761 -2.707317 3.0365421 -5.5187925 -5.6397007 -514.9761 0 289400 -514.97611 -514.97611 -1.5621852 -2.3994797 -3.8676563 1.5805805 -514.97611 0 289500 -514.97611 -514.97611 0.26023304 -0.56105507 0.77814022 0.56361397 -514.97611 0 289600 -514.97611 -514.97611 -0.16167748 -0.079623018 -0.038899563 -0.36650986 -514.97611 0 289700 -514.97611 -514.97611 -0.0025586947 -0.0014018588 -0.00063730558 -0.0056369196 -514.97611 0 289746 -514.97611 -514.97611 -4.6627501e-05 -3.0852275e-05 -6.7006623e-05 -4.2023606e-05 -514.97611 0 Loop time of 0.725368 on 1 procs for 579 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.975491787 -514.976107489 -514.976107489 Force two-norm initial, final = 0.372426 4.07669e-07 Force max component initial, final = 0.354274 1.15526e-07 Final line search alpha, max atom move = 1 1.15526e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61146 | 0.61146 | 0.61146 | 0.0 | 84.30 Neigh | 0.032346 | 0.032346 | 0.032346 | 0.0 | 4.46 Comm | 0.020885 | 0.020885 | 0.020885 | 0.0 | 2.88 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.08 Other | | 0.05994 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24823 ave 24823 max 24823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24823 Ave neighs/atom = 213.991 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289746 -514.95379 -514.95379 112.37679 -0.23907434 37.333103 300.03635 -514.95379 0 289800 -514.954 -514.954 0.30657835 4.3337667 -2.542132 -0.87189962 -514.954 0 289900 -514.954 -514.954 0.61376442 -0.46566054 1.87068 0.43627378 -514.954 0 290000 -514.95401 -514.95401 0.60089924 0.9405907 0.14458036 0.71752665 -514.95401 0 290100 -514.95401 -514.95401 -0.0018765044 -0.0050254404 0.0024719614 -0.0030760342 -514.95401 0 290200 -514.95401 -514.95401 -0.0015508338 -0.01847246 0.0026787764 0.011141183 -514.95401 0 290300 -514.95401 -514.95401 0.00017184128 0.0012767116 5.3323007e-06 -0.0007665201 -514.95401 0 290400 -514.95401 -514.95401 -1.6760586e-06 -6.3551222e-06 -1.4537111e-06 2.7806574e-06 -514.95401 0 290500 -514.95401 -514.95401 -6.7169103e-10 6.7389248e-09 -3.5732361e-08 2.6978363e-08 -514.95401 0 290590 -514.95401 -514.95401 -3.0803148e-09 1.7326149e-09 -2.5421765e-09 -8.4313829e-09 -514.95401 0 Loop time of 1.00264 on 1 procs for 844 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.953793204 -514.954005409 -514.954005409 Force two-norm initial, final = 0.243066 1.25895e-11 Force max component initial, final = 0.237242 6.66669e-12 Final line search alpha, max atom move = 1 6.66669e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87121 | 0.87121 | 0.87121 | 0.0 | 86.89 Neigh | 0.017978 | 0.017978 | 0.017978 | 0.0 | 1.79 Comm | 0.027978 | 0.027978 | 0.027978 | 0.0 | 2.79 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.03 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.09 Other | | 0.08436 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 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 : 290590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290590 -514.95888 -514.95888 44.666575 15.986883 -12.038191 130.05103 -514.95888 0 290600 -514.9589 -514.9589 -3.1021766 -2.6899373 -3.4745445 -3.1420481 -514.9589 0 290700 -514.95891 -514.95891 -0.69023785 -0.94792787 -0.1646387 -0.95814698 -514.95891 0 290800 -514.95891 -514.95891 -0.31438483 0.4591497 -0.26131751 -1.1409867 -514.95891 0 290900 -514.95891 -514.95891 -0.46601963 -0.132555 -0.26730346 -0.99820043 -514.95891 0 291000 -514.95891 -514.95891 -0.0040921387 -0.01566244 -0.012918918 0.016304942 -514.95891 0 291100 -514.95891 -514.95891 -0.0012968313 3.7222954e-06 -0.0037514816 -0.00014273465 -514.95891 0 291200 -514.95891 -514.95891 -0.00010818378 -0.00016467546 -9.9564359e-05 -6.0311529e-05 -514.95891 0 291300 -514.95891 -514.95891 -1.5330231e-07 -1.9504248e-07 -1.2647152e-07 -1.3839291e-07 -514.95891 0 291320 -514.95891 -514.95891 -1.0755e-06 -8.5504461e-07 -1.1298086e-06 -1.2416469e-06 -514.95891 0 Loop time of 0.877911 on 1 procs for 730 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.958875987 -514.958909982 -514.958909982 Force two-norm initial, final = 0.106389 1.53131e-09 Force max component initial, final = 0.102844 9.81875e-10 Final line search alpha, max atom move = 1 9.81875e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76913 | 0.76913 | 0.76913 | 0.0 | 87.61 Neigh | 0.0086515 | 0.0086515 | 0.0086515 | 0.0 | 0.99 Comm | 0.024149 | 0.024149 | 0.024149 | 0.0 | 2.75 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.08 Other | | 0.0751 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24799 ave 24799 max 24799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24799 Ave neighs/atom = 213.784 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 : 291320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291320 -514.99013 -514.99013 -25.544194 31.845984 -59.804787 -48.67378 -514.99013 0 291400 -514.99027 -514.99027 0.37661589 3.1271398 -1.4433938 -0.55389832 -514.99027 0 291500 -514.99027 -514.99027 -0.44152383 -0.56758542 -0.24815783 -0.50882823 -514.99027 0 291600 -514.99027 -514.99027 -0.160959 0.11762932 -0.39357612 -0.2069302 -514.99027 0 291700 -514.99027 -514.99027 0.006867471 0.00086593902 0.013693112 0.0060433618 -514.99027 0 291800 -514.99027 -514.99027 -3.0550355e-06 -1.1242202e-05 3.6338015e-06 -1.5567065e-06 -514.99027 0 291900 -514.99027 -514.99027 -2.0803137e-07 -2.9411672e-07 -1.0099488e-07 -2.2898252e-07 -514.99027 0 291977 -514.99027 -514.99027 -3.4789807e-08 -1.8298034e-08 -2.3211917e-08 -6.2859471e-08 -514.99027 0 Loop time of 0.785155 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 = -514.990127147 -514.990269535 -514.990269535 Force two-norm initial, final = 0.0898947 5.50809e-11 Force max component initial, final = 0.0472949 4.97099e-11 Final line search alpha, max atom move = 1 4.97099e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68854 | 0.68854 | 0.68854 | 0.0 | 87.69 Neigh | 0.0070858 | 0.0070858 | 0.0070858 | 0.0 | 0.90 Comm | 0.021791 | 0.021791 | 0.021791 | 0.0 | 2.78 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.09 Other | | 0.06691 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24775 ave 24775 max 24775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24775 Ave neighs/atom = 213.578 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 : 291977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291977 -515.04603 -515.04603 -88.846056 59.168032 -106.46418 -219.24202 -515.04603 0 292000 -515.04648 -515.04648 -16.979127 -32.257418 7.7118723 -26.391835 -515.04648 0 292100 -515.04652 -515.04652 -4.0708899 -3.063517 -1.8431217 -7.306031 -515.04652 0 292200 -515.04652 -515.04652 -0.57623273 -0.58146703 0.070892733 -1.2181239 -515.04652 0 292300 -515.04652 -515.04652 -0.093365239 -0.045978213 -0.26721657 0.033099062 -515.04652 0 292400 -515.04652 -515.04652 0.022477228 0.043195752 0.0045709536 0.019664977 -515.04652 0 292418 -515.04652 -515.04652 0.012463039 0.02418653 -0.012893874 0.02609646 -515.04652 0 Loop time of 0.543668 on 1 procs for 441 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.046026325 -515.046518915 -515.046518915 Force two-norm initial, final = 0.223332 3.2058e-05 Force max component initial, final = 0.173374 2.06365e-05 Final line search alpha, max atom move = 1 2.06365e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46406 | 0.46406 | 0.46406 | 0.0 | 85.36 Neigh | 0.018643 | 0.018643 | 0.018643 | 0.0 | 3.43 Comm | 0.015445 | 0.015445 | 0.015445 | 0.0 | 2.84 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.08 Other | | 0.04498 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24803 ave 24803 max 24803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24803 Ave neighs/atom = 213.819 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 : 292418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292418 -515.12375 -515.12375 -131.24574 117.79787 -150.2124 -361.32269 -515.12375 0 292500 -515.12467 -515.12467 -1.686752 1.736551 -5.5824088 -1.2143981 -515.12467 0 292600 -515.12468 -515.12468 0.40971276 0.71352632 0.28988372 0.22572826 -515.12468 0 292700 -515.12468 -515.12468 0.0062036183 -0.060573351 0.065199419 0.013984787 -515.12468 0 292800 -515.12468 -515.12468 5.4868672e-05 0.00014820184 -3.9463602e-05 5.5867778e-05 -515.12468 0 292900 -515.12468 -515.12468 -3.050807e-08 2.9179898e-09 -7.6874559e-08 -1.7567642e-08 -515.12468 0 292984 -515.12468 -515.12468 -2.707522e-08 -1.3070278e-08 -4.6360258e-08 -2.1795122e-08 -515.12468 0 Loop time of 0.653348 on 1 procs for 566 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.123747396 -515.124681222 -515.124681222 Force two-norm initial, final = 0.35054 4.76618e-11 Force max component initial, final = 0.285697 3.66522e-11 Final line search alpha, max atom move = 1 3.66522e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55825 | 0.55825 | 0.55825 | 0.0 | 85.45 Neigh | 0.023398 | 0.023398 | 0.023398 | 0.0 | 3.58 Comm | 0.018704 | 0.018704 | 0.018704 | 0.0 | 2.86 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.08 Other | | 0.05238 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24832 ave 24832 max 24832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24832 Ave neighs/atom = 214.069 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 : 292984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292984 -515.21878 -515.21878 -147.67701 208.9819 -188.86507 -463.14784 -515.21878 0 293000 -515.21987 -515.21987 142.72668 86.461979 250.78725 90.930811 -515.21987 0 293100 -515.22007 -515.22007 -2.0470844 -4.2527097 6.7590143 -8.6475578 -515.22007 0 293200 -515.22007 -515.22007 -1.0023657 -4.3486201 1.196153 0.14536983 -515.22007 0 293300 -515.22007 -515.22007 1.7002962 0.5658951 2.0174249 2.5175685 -515.22007 0 293400 -515.22007 -515.22007 0.037813031 -0.051584892 0.052509059 0.11251493 -515.22007 0 293500 -515.22007 -515.22007 0.0010784276 0.0042938813 0.0023278794 -0.003386478 -515.22007 0 293600 -515.22007 -515.22007 0.00013854716 -0.0017473104 0.0012563035 0.00090664842 -515.22007 0 293700 -515.22007 -515.22007 -1.2195841e-05 -3.274762e-05 1.9162316e-05 -2.300222e-05 -515.22007 0 293800 -515.22007 -515.22007 7.4601574e-09 7.5285065e-09 5.470688e-08 -3.9854914e-08 -515.22007 0 293854 -515.22007 -515.22007 7.6634726e-09 4.1731919e-09 7.6062306e-09 1.1210995e-08 -515.22007 0 Loop time of 1.03524 on 1 procs for 870 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.21878018 -515.220074042 -515.220074042 Force two-norm initial, final = 0.456496 1.37792e-11 Force max component initial, final = 0.366151 8.86338e-12 Final line search alpha, max atom move = 1 8.86338e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87879 | 0.87879 | 0.87879 | 0.0 | 84.89 Neigh | 0.041645 | 0.041645 | 0.041645 | 0.0 | 4.02 Comm | 0.030221 | 0.030221 | 0.030221 | 0.0 | 2.92 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.08 Other | | 0.08354 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24873 ave 24873 max 24873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24873 Ave neighs/atom = 214.422 Neighbor list builds = 75 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293854 -515.32457 -515.32457 -146.32089 305.43152 -220.74363 -523.65057 -515.32457 0 293900 -515.32596 -515.32596 32.5652 -48.79362 24.086107 122.40311 -515.32596 0 294000 -515.32604 -515.32604 0.56735439 1.0798741 1.1793176 -0.55712846 -515.32604 0 294100 -515.32604 -515.32604 0.13978197 0.09399502 -0.12029829 0.44564918 -515.32604 0 294200 -515.32604 -515.32604 0.12386032 0.16991188 0.20681675 -0.0051476696 -515.32604 0 294300 -515.32604 -515.32604 -0.0010885112 0.017169691 -0.02154455 0.0011093254 -515.32604 0 294302 -515.32604 -515.32604 -0.0011677781 -0.00094705401 -0.00085405372 -0.0017022265 -515.32604 0 Loop time of 0.559501 on 1 procs for 448 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.324566737 -515.326035759 -515.326035759 Force two-norm initial, final = 0.536195 2.56419e-06 Force max component initial, final = 0.41391 1.34558e-06 Final line search alpha, max atom move = 1 1.34558e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4623 | 0.4623 | 0.4623 | 0.0 | 82.63 Neigh | 0.035707 | 0.035707 | 0.035707 | 0.0 | 6.38 Comm | 0.016606 | 0.016606 | 0.016606 | 0.0 | 2.97 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.08 Other | | 0.04432 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294302 -515.43258 -515.43258 -130.53831 389.0211 -242.71966 -537.91637 -515.43258 0 294400 -515.43398 -515.43398 3.4867296 -2.1636391 10.066385 2.5574428 -515.43398 0 294500 -515.43398 -515.43398 -2.8944213 -5.9900909 -1.6439274 -1.0492456 -515.43398 0 294600 -515.43398 -515.43398 -0.035700146 -0.1520039 -0.26786004 0.3127635 -515.43398 0 294700 -515.43398 -515.43398 0.084441066 0.11696871 -0.056675999 0.19303048 -515.43398 0 294800 -515.43398 -515.43398 0.00021904895 0.0058179707 -0.0021202059 -0.003040618 -515.43398 0 294900 -515.43398 -515.43398 2.5277784e-05 2.6487393e-05 1.513282e-05 3.4213138e-05 -515.43398 0 295000 -515.43398 -515.43398 1.8646693e-07 -6.563871e-07 4.5056275e-07 7.6522513e-07 -515.43398 0 295080 -515.43398 -515.43398 -1.6458031e-08 -3.9900853e-08 -7.5152178e-08 6.5678937e-08 -515.43398 0 Loop time of 0.96495 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.432577282 -515.43398464 -515.43398464 Force two-norm initial, final = 0.581146 8.52546e-11 Force max component initial, final = 0.425113 5.93899e-11 Final line search alpha, max atom move = 1 5.93899e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82582 | 0.82582 | 0.82582 | 0.0 | 85.58 Neigh | 0.030818 | 0.030818 | 0.030818 | 0.0 | 3.19 Comm | 0.02721 | 0.02721 | 0.02721 | 0.0 | 2.82 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.09 Other | | 0.08011 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295080 -515.53282 -515.53282 -102.56052 444.68204 -251.29052 -501.07309 -515.53282 0 295100 -515.53377 -515.53377 -34.779507 -56.133356 41.623245 -89.828411 -515.53377 0 295200 -515.53394 -515.53394 2.3544368 -1.5501726 6.8826284 1.7308546 -515.53394 0 295300 -515.53395 -515.53395 -0.70927511 -3.0572751 1.0081711 -0.07872132 -515.53395 0 295400 -515.53395 -515.53395 -0.37646713 -1.8925728 1.3492649 -0.58609343 -515.53395 0 295500 -515.53395 -515.53395 -0.1334158 0.042559002 -0.35339913 -0.089407261 -515.53395 0 295600 -515.53395 -515.53395 -0.0043159552 -0.0053136209 -0.0077893221 0.0001550774 -515.53395 0 295700 -515.53395 -515.53395 -0.0012513654 0.00011709504 -0.0027596496 -0.0011115417 -515.53395 0 295800 -515.53395 -515.53395 -3.3551746e-06 -3.2367954e-06 -8.9194065e-07 -5.9367877e-06 -515.53395 0 295900 -515.53395 -515.53395 -1.9544266e-08 1.0638454e-08 -7.8003377e-08 8.7321257e-09 -515.53395 0 295952 -515.53395 -515.53395 -6.0802363e-09 -1.0002448e-08 -2.4082525e-09 -5.8300088e-09 -515.53395 0 Loop time of 1.01888 on 1 procs for 872 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.532821738 -515.533946677 -515.533946677 Force two-norm initial, final = 0.582672 1.28102e-11 Force max component initial, final = 0.395936 7.90093e-12 Final line search alpha, max atom move = 1 7.90093e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87535 | 0.87535 | 0.87535 | 0.0 | 85.91 Neigh | 0.031338 | 0.031338 | 0.031338 | 0.0 | 3.08 Comm | 0.028719 | 0.028719 | 0.028719 | 0.0 | 2.82 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.08 Other | | 0.08245 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295952 -515.61474 -515.61474 -66.632919 458.69289 -244.20176 -414.38988 -515.61474 0 296000 -515.61542 -515.61542 8.8771655 -18.366848 17.713946 27.284399 -515.61542 0 296100 -515.61545 -515.61545 -0.38452218 -0.8152788 -0.34170242 0.0034146729 -515.61545 0 296200 -515.61545 -515.61545 -0.20879708 -0.1030649 -0.17913806 -0.34418829 -515.61545 0 296279 -515.61545 -515.61545 -0.074862613 -0.080535696 -0.095301422 -0.048750722 -515.61545 0 Loop time of 0.40641 on 1 procs for 327 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 = -515.614736963 -515.615450407 -515.615450407 Force two-norm initial, final = 0.536222 0.000108086 Force max component initial, final = 0.362405 7.52999e-05 Final line search alpha, max atom move = 1 7.52999e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34336 | 0.34336 | 0.34336 | 0.0 | 84.49 Neigh | 0.018136 | 0.018136 | 0.018136 | 0.0 | 4.46 Comm | 0.011813 | 0.011813 | 0.011813 | 0.0 | 2.91 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.08 Other | | 0.03272 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296279 -515.66836 -515.66836 -27.716366 422.93432 -221.52336 -284.56005 -515.66836 0 296300 -515.66862 -515.66862 -20.264137 -22.272961 -1.1423399 -37.377109 -515.66862 0 296400 -515.66867 -515.66867 0.32344462 0.15507156 0.42230847 0.39295382 -515.66867 0 296500 -515.66867 -515.66867 0.7990007 -0.07820934 2.0956599 0.37955158 -515.66867 0 296600 -515.66867 -515.66867 0.10744077 0.052141713 0.14636321 0.1238174 -515.66867 0 296695 -515.66867 -515.66867 -0.073862158 -0.089589024 -0.068198974 -0.063798475 -515.66867 0 Loop time of 0.496594 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 = -515.668355221 -515.66866673 -515.66866673 Force two-norm initial, final = 0.44398 0.000104833 Force max component initial, final = 0.334125 7.07586e-05 Final line search alpha, max atom move = 1 7.07586e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42457 | 0.42457 | 0.42457 | 0.0 | 85.50 Neigh | 0.017623 | 0.017623 | 0.017623 | 0.0 | 3.55 Comm | 0.013931 | 0.013931 | 0.013931 | 0.0 | 2.81 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.09 Other | | 0.03994 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24895 ave 24895 max 24895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24895 Ave neighs/atom = 214.612 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 : 296695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296695 -515.68554 -515.68554 9.6341986 336.92349 -185.92977 -122.09112 -515.68554 0 296700 -515.68559 -515.68559 -53.934602 -16.791681 -75.212195 -69.79993 -515.68559 0 296800 -515.68561 -515.68561 -0.7857723 -2.6625498 0.95819134 -0.65295844 -515.68561 0 296900 -515.68561 -515.68561 -0.58859385 -2.2360332 -0.90688774 1.3771394 -515.68561 0 297000 -515.68561 -515.68561 0.6430858 0.71872973 0.17963379 1.0308939 -515.68561 0 297100 -515.68561 -515.68561 -0.044682596 -0.28613129 0.21233179 -0.06024829 -515.68561 0 297200 -515.68561 -515.68561 -0.016891148 -0.033249465 0.014308779 -0.031732757 -515.68561 0 297300 -515.68561 -515.68561 -0.0005184933 -0.0013826821 0.0012618578 -0.0014346556 -515.68561 0 297400 -515.68561 -515.68561 -2.1496529e-08 -2.3756119e-06 3.4264515e-07 1.9684772e-06 -515.68561 0 297431 -515.68561 -515.68561 -2.7732847e-07 1.8512727e-05 -2.1562789e-05 2.2180762e-06 -515.68561 0 Loop time of 0.881889 on 1 procs for 736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.685542028 -515.685606836 -515.685606836 Force two-norm initial, final = 0.319584 2.2588e-08 Force max component initial, final = 0.266164 1.7036e-08 Final line search alpha, max atom move = 1 1.7036e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77401 | 0.77401 | 0.77401 | 0.0 | 87.77 Neigh | 0.0085859 | 0.0085859 | 0.0085859 | 0.0 | 0.97 Comm | 0.02409 | 0.02409 | 0.02409 | 0.0 | 2.73 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.08 Other | | 0.0743 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 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 : 297431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297431 -515.66113 -515.66113 40.786018 206.66025 -144.32073 60.018529 -515.66113 0 297500 -515.66122 -515.66122 -0.80417768 -4.9926283 -3.5487029 6.1287981 -515.66122 0 297600 -515.66122 -515.66122 0.41147488 0.43943525 2.3316741 -1.5366847 -515.66122 0 297700 -515.66122 -515.66122 0.32922729 0.82422247 -1.0114721 1.1749315 -515.66122 0 297800 -515.66122 -515.66122 0.45073151 0.029190305 0.52266265 0.80034158 -515.66122 0 297900 -515.66122 -515.66122 -0.023231912 -0.031909879 -0.016119731 -0.021666127 -515.66122 0 298000 -515.66122 -515.66122 5.0450699e-05 0.00030406025 0.00014772222 -0.00030043037 -515.66122 0 298100 -515.66122 -515.66122 -1.8262285e-08 6.8806706e-06 -1.3690012e-05 6.7545547e-06 -515.66122 0 298200 -515.66122 -515.66122 3.7493697e-07 -2.7685059e-07 4.0195158e-07 9.9970991e-07 -515.66122 0 298300 -515.66122 -515.66122 -9.3707369e-09 2.5637396e-09 -1.4664348e-08 -1.6011602e-08 -515.66122 0 298347 -515.66122 -515.66122 -9.4801998e-09 -1.369924e-08 -4.3539295e-09 -1.038743e-08 -515.66122 0 Loop time of 1.08125 on 1 procs for 916 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 = -515.661130583 -515.661219295 -515.661219295 Force two-norm initial, final = 0.210223 1.53374e-11 Force max component initial, final = 0.163258 1.08216e-11 Final line search alpha, max atom move = 1 1.08216e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95301 | 0.95301 | 0.95301 | 0.0 | 88.14 Neigh | 0.0069988 | 0.0069988 | 0.0069988 | 0.0 | 0.65 Comm | 0.029033 | 0.029033 | 0.029033 | 0.0 | 2.69 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.08 Other | | 0.09109 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 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 : 298347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298347 -515.5937 -515.5937 67.735266 51.766058 -99.908783 251.34852 -515.5937 0 298400 -515.59414 -515.59414 15.997054 13.018619 17.1731 17.799443 -515.59414 0 298500 -515.59415 -515.59415 1.6020075 2.7068707 -0.38442722 2.4835789 -515.59415 0 298600 -515.59415 -515.59415 1.0668237 1.1604195 1.3145893 0.72546231 -515.59415 0 298700 -515.59415 -515.59415 0.062393124 -0.97159748 0.9547416 0.20403525 -515.59415 0 298800 -515.59415 -515.59415 0.0012328723 0.00027586703 0.0015180627 0.0019046871 -515.59415 0 298900 -515.59415 -515.59415 0.00012904425 0.00021699283 7.8971576e-05 9.1168354e-05 -515.59415 0 299000 -515.59415 -515.59415 3.7309095e-07 6.4856379e-06 9.7829849e-07 -6.3446635e-06 -515.59415 0 299008 -515.59415 -515.59415 4.4174843e-06 1.2142223e-05 2.1286889e-05 -2.0176659e-05 -515.59415 0 Loop time of 0.773216 on 1 procs for 661 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.593702211 -515.594146069 -515.594146069 Force two-norm initial, final = 0.241112 2.62013e-08 Force max component initial, final = 0.198567 1.68184e-08 Final line search alpha, max atom move = 1 1.68184e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67507 | 0.67507 | 0.67507 | 0.0 | 87.31 Neigh | 0.013053 | 0.013053 | 0.013053 | 0.0 | 1.69 Comm | 0.021047 | 0.021047 | 0.021047 | 0.0 | 2.72 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.08 Other | | 0.06327 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24874 ave 24874 max 24874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24874 Ave neighs/atom = 214.431 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299008 -515.48585 -515.48585 96.155224 -101.12436 -54.095588 443.68562 -515.48585 0 299100 -515.48698 -515.48698 18.991747 26.219524 28.636537 2.1191792 -515.48698 0 299200 -515.48698 -515.48698 -3.9197477 -3.7368102 -4.7879931 -3.2344396 -515.48698 0 299300 -515.48698 -515.48698 -0.039755683 -0.079258275 0.043469723 -0.083478497 -515.48698 0 299400 -515.48698 -515.48698 0.033148394 0.046518666 0.01319795 0.039728565 -515.48698 0 299500 -515.48698 -515.48698 1.6075258e-05 1.7993732e-06 3.2779748e-05 1.3646652e-05 -515.48698 0 299550 -515.48698 -515.48698 1.1770772e-05 7.2091023e-06 1.0062314e-05 1.8040898e-05 -515.48698 0 Loop time of 0.695221 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 = -515.485847903 -515.48698411 -515.48698411 Force two-norm initial, final = 0.395512 1.75e-08 Force max component initial, final = 0.350537 1.42522e-08 Final line search alpha, max atom move = 1 1.42522e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58411 | 0.58411 | 0.58411 | 0.0 | 84.02 Neigh | 0.033464 | 0.033464 | 0.033464 | 0.0 | 4.81 Comm | 0.02 | 0.02 | 0.02 | 0.0 | 2.88 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.08 Other | | 0.05702 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24856 ave 24856 max 24856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24856 Ave neighs/atom = 214.276 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299550 -515.34396 -515.34396 128.77802 -228.15466 -9.9644299 624.45314 -515.34396 0 299600 -515.34599 -515.34599 2.286709 29.060753 -18.88916 -3.3114663 -515.34599 0 299700 -515.34607 -515.34607 2.3359621 4.743354 0.045130168 2.2194021 -515.34607 0 299800 -515.34607 -515.34607 1.7280662 0.29774513 2.8261067 2.0603467 -515.34607 0 299900 -515.34607 -515.34607 0.37843508 0.73988185 0.012469507 0.38295387 -515.34607 0 300000 -515.34607 -515.34607 0.00084165002 0.0072811394 0.0021104889 -0.0068666783 -515.34607 0 300100 -515.34607 -515.34607 0.0015723349 0.0019826625 0.0021669265 0.00056741569 -515.34607 0 300200 -515.34607 -515.34607 2.8278397e-05 3.9825187e-05 6.2428384e-05 -1.741838e-05 -515.34607 0 300245 -515.34607 -515.34607 -2.1913052e-05 -2.5674389e-05 -2.3645304e-05 -1.6419463e-05 -515.34607 0 Loop time of 0.806605 on 1 procs for 695 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.343964868 -515.346066781 -515.346066781 Force two-norm initial, final = 0.565499 3.05489e-08 Force max component initial, final = 0.493406 2.02929e-08 Final line search alpha, max atom move = 1 2.02929e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69039 | 0.69039 | 0.69039 | 0.0 | 85.59 Neigh | 0.027903 | 0.027903 | 0.027903 | 0.0 | 3.46 Comm | 0.02275 | 0.02275 | 0.02275 | 0.0 | 2.82 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.08 Other | | 0.06473 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24836 ave 24836 max 24836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24836 Ave neighs/atom = 214.103 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300245 -515.17756 -515.17756 166.78698 -310.16388 29.251046 781.27377 -515.17756 0 300300 -515.18067 -515.18067 -8.5060694 -45.263242 11.716351 8.028683 -515.18067 0 300400 -515.18077 -515.18077 -4.9804676 -7.0176071 -0.52502006 -7.3987756 -515.18077 0 300500 -515.18077 -515.18077 0.15522413 0.17554383 1.3110044 -1.0208758 -515.18077 0 300600 -515.18077 -515.18077 0.20522318 0.21608883 0.20802231 0.19155841 -515.18077 0 300700 -515.18077 -515.18077 -0.0061354847 -0.009552223 -0.0030485121 -0.0058057189 -515.18077 0 300800 -515.18077 -515.18077 -2.1869991e-06 -2.0054395e-05 -1.7078204e-05 3.0571601e-05 -515.18077 0 300878 -515.18077 -515.18077 -4.0735712e-07 -3.1846303e-06 2.3138185e-06 -3.5125963e-07 -515.18077 0 Loop time of 0.779352 on 1 procs for 633 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.177556525 -515.180771263 -515.180771263 Force two-norm initial, final = 0.710344 3.13561e-09 Force max component initial, final = 0.617414 2.51777e-09 Final line search alpha, max atom move = 1 2.51777e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65978 | 0.65978 | 0.65978 | 0.0 | 84.66 Neigh | 0.03307 | 0.03307 | 0.03307 | 0.0 | 4.24 Comm | 0.022224 | 0.022224 | 0.022224 | 0.0 | 2.85 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.08 Other | | 0.06354 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24860 ave 24860 max 24860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24860 Ave neighs/atom = 214.31 Neighbor list builds = 59 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300878 -514.99823 -514.99823 214.26606 -331.01346 62.577031 911.2346 -514.99823 0 300900 -515.00217 -515.00217 -8.768012 -9.2757079 34.575766 -51.604094 -515.00217 0 301000 -515.00257 -515.00257 -2.7894777 6.8438189 -15.795169 0.58291716 -515.00257 0 301100 -515.00258 -515.00258 -1.5337593 -1.9107242 -1.368373 -1.3221806 -515.00258 0 301200 -515.00258 -515.00258 0.5335485 0.49947168 1.111412 -0.010238177 -515.00258 0 301300 -515.00258 -515.00258 -0.35584105 -0.72231638 -0.27480916 -0.070397598 -515.00258 0 301400 -515.00258 -515.00258 -0.0015997545 0.0098800643 -0.014962904 0.00028357635 -515.00258 0 301500 -515.00258 -515.00258 -4.1671927e-05 -0.00021123665 0.0001610633 -7.4842431e-05 -515.00258 0 301600 -515.00258 -515.00258 2.5927567e-06 -7.979322e-07 5.7579029e-06 2.8182993e-06 -515.00258 0 301660 -515.00258 -515.00258 2.6163368e-08 -2.8945118e-09 2.5310897e-08 5.607372e-08 -515.00258 0 Loop time of 0.948469 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 = -514.998231284 -515.002576441 -515.002576441 Force two-norm initial, final = 0.817606 8.99644e-11 Force max component initial, final = 0.720279 4.43182e-11 Final line search alpha, max atom move = 1 4.43182e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81028 | 0.81028 | 0.81028 | 0.0 | 85.43 Neigh | 0.032555 | 0.032555 | 0.032555 | 0.0 | 3.43 Comm | 0.026724 | 0.026724 | 0.026724 | 0.0 | 2.82 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.08 Other | | 0.07792 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24828 ave 24828 max 24828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24828 Ave neighs/atom = 214.034 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 : 301660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301660 -514.81867 -514.81867 272.19642 -284.16944 89.928891 1010.8298 -514.81867 0 301700 -514.82371 -514.82371 11.957975 -33.518707 56.815682 12.57695 -514.82371 0 301800 -514.82395 -514.82395 13.249897 27.422539 -3.6881211 16.015271 -514.82395 0 301900 -514.82402 -514.82402 7.8686699 2.924668 4.5520965 16.129245 -514.82402 0 302000 -514.82402 -514.82402 -1.7200518 -2.7815844 -1.3955737 -0.98299711 -514.82402 0 302100 -514.82402 -514.82402 -0.045884133 0.037150867 -0.13163131 -0.043171954 -514.82402 0 302200 -514.82402 -514.82402 -0.012149809 -0.0055457003 -0.009498442 -0.021405285 -514.82402 0 302244 -514.82402 -514.82402 -0.01330615 -0.023058769 -0.011426947 -0.0054327335 -514.82402 0 Loop time of 0.748119 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 = -514.818671864 -514.824017403 -514.824017403 Force two-norm initial, final = 0.884807 3.09019e-05 Force max component initial, final = 0.799248 1.82427e-05 Final line search alpha, max atom move = 1 1.82427e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58997 | 0.58997 | 0.58997 | 0.0 | 78.86 Neigh | 0.076755 | 0.076755 | 0.076755 | 0.0 | 10.26 Comm | 0.024047 | 0.024047 | 0.024047 | 0.0 | 3.21 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.07 Other | | 0.05666 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24808 ave 24808 max 24808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24808 Ave neighs/atom = 213.862 Neighbor list builds = 146 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302244 -514.65119 -514.65119 323.6599 -191.72206 104.48423 1058.2175 -514.65119 0 302300 -514.6569 -514.6569 -57.734433 -78.547129 -11.713248 -82.942922 -514.6569 0 302400 -514.65711 -514.65711 0.58636978 1.1309818 -3.2155121 3.8436396 -514.65711 0 302500 -514.65712 -514.65712 0.67134585 -1.3442617 5.4131574 -2.0548582 -514.65712 0 302600 -514.65712 -514.65712 -0.48648515 -2.4601084 -3.2705545 4.2712075 -514.65712 0 302700 -514.65712 -514.65712 0.024551637 -0.62529921 -0.042568353 0.74152247 -514.65712 0 302800 -514.65712 -514.65712 0.07730102 -0.019797256 0.047249695 0.20445062 -514.65712 0 302900 -514.65712 -514.65712 -0.056543551 -0.1362356 -0.22965579 0.19626074 -514.65712 0 303000 -514.65712 -514.65712 0.00078393741 -0.034212787 -0.0028868762 0.039451475 -514.65712 0 303100 -514.65712 -514.65712 -0.00014637583 -0.00075664674 0.0025972845 -0.0022797652 -514.65712 0 303182 -514.65712 -514.65712 2.4361097e-06 2.851464e-06 3.611075e-06 8.4579015e-07 -514.65712 0 Loop time of 1.15477 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 = -514.651188321 -514.657116732 -514.657116732 Force two-norm initial, final = 0.905193 7.47985e-09 Force max component initial, final = 0.837056 2.85759e-09 Final line search alpha, max atom move = 1 2.85759e-09 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98667 | 0.98667 | 0.98667 | 0.0 | 85.44 Neigh | 0.038395 | 0.038395 | 0.038395 | 0.0 | 3.32 Comm | 0.032691 | 0.032691 | 0.032691 | 0.0 | 2.83 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.08 Other | | 0.09584 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24804 ave 24804 max 24804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24804 Ave neighs/atom = 213.828 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303182 -514.50571 -514.50571 351.24255 -84.542565 102.62193 1035.6483 -514.50571 0 303200 -514.5104 -514.5104 106.86141 68.521052 156.21951 95.843665 -514.5104 0 303300 -514.51151 -514.51151 8.5386524 -10.846395 24.326025 12.136328 -514.51151 0 303400 -514.51153 -514.51153 -4.1408259 -1.5994625 -8.5897149 -2.2333002 -514.51153 0 303500 -514.51153 -514.51153 -1.2186961 -2.0091459 -1.62793 -0.019012296 -514.51153 0 303600 -514.51153 -514.51153 1.3387067 -1.3324575 1.9977932 3.3507844 -514.51153 0 303700 -514.51153 -514.51153 0.43078826 -0.25413799 1.7422736 -0.19577078 -514.51153 0 303800 -514.51153 -514.51153 0.14280642 0.14012922 0.10531777 0.18297226 -514.51153 0 303900 -514.51153 -514.51153 0.088908115 -0.16568016 0.44373223 -0.011327721 -514.51153 0 304000 -514.51153 -514.51153 -0.00048217991 -0.00049130935 -0.00048205148 -0.0004731789 -514.51153 0 304100 -514.51153 -514.51153 7.3973864e-06 3.1186214e-06 -1.2598176e-06 2.0333355e-05 -514.51153 0 304200 -514.51153 -514.51153 7.0560067e-08 1.5086108e-07 6.6310271e-08 -5.4911506e-09 -514.51153 0 304270 -514.51153 -514.51153 4.3741993e-08 9.2965692e-08 5.4889911e-08 -1.6629624e-08 -514.51153 0 Loop time of 1.27052 on 1 procs for 1088 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.505706783 -514.511531227 -514.511531227 Force two-norm initial, final = 0.872713 8.70085e-11 Force max component initial, final = 0.819613 7.36173e-11 Final line search alpha, max atom move = 1 7.36173e-11 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0881 | 1.0881 | 1.0881 | 0.0 | 85.64 Neigh | 0.041918 | 0.041918 | 0.041918 | 0.0 | 3.30 Comm | 0.035982 | 0.035982 | 0.035982 | 0.0 | 2.83 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.08 Other | | 0.1033 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304270 -514.38847 -514.38847 347.41825 12.927165 87.265112 942.06248 -514.38847 0 304300 -514.39261 -514.39261 -144.09682 -83.103428 -219.74546 -129.44156 -514.39261 0 304400 -514.39344 -514.39344 -8.6799909 -23.213231 -14.473605 11.646864 -514.39344 0 304500 -514.39344 -514.39344 0.41059772 0.50504776 0.16116053 0.56558487 -514.39344 0 304600 -514.39344 -514.39344 0.01178626 0.012728607 0.0079463933 0.01468378 -514.39344 0 304700 -514.39344 -514.39344 1.9711473e-05 1.1576594e-05 2.3577781e-05 2.3980044e-05 -514.39344 0 304800 -514.39344 -514.39344 1.0053931e-06 1.8456513e-07 6.0165137e-07 2.2299629e-06 -514.39344 0 304801 -514.39344 -514.39344 -9.398033e-08 1.0536293e-07 -2.462519e-08 -3.6267873e-07 -514.39344 0 Loop time of 0.643065 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 = -514.388473406 -514.393442857 -514.393442857 Force two-norm initial, final = 0.788708 7.75134e-10 Force max component initial, final = 0.745969 2.87199e-10 Final line search alpha, max atom move = 1 2.87199e-10 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52268 | 0.52268 | 0.52268 | 0.0 | 81.28 Neigh | 0.050708 | 0.050708 | 0.050708 | 0.0 | 7.89 Comm | 0.01954 | 0.01954 | 0.01954 | 0.0 | 3.04 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.08 Other | | 0.04951 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24780 ave 24780 max 24780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24780 Ave neighs/atom = 213.621 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304801 -514.30192 -514.30192 307.9882 76.518767 64.153784 783.29205 -514.30192 0 304900 -514.30544 -514.30544 -0.24399297 18.953985 -0.8292718 -18.856692 -514.30544 0 305000 -514.30545 -514.30545 -1.2260041 -1.7486954 -0.62283625 -1.3064807 -514.30545 0 305100 -514.30545 -514.30545 -1.2339814 -1.1242186 -1.3018543 -1.2758713 -514.30545 0 305200 -514.30545 -514.30545 -0.33499843 -0.17023931 0.49406615 -1.3288221 -514.30545 0 305300 -514.30545 -514.30545 -0.0025289539 0.010778812 -0.019332181 0.00096650684 -514.30545 0 305309 -514.30545 -514.30545 0.0052000124 0.0091030583 0.0041882147 0.0023087643 -514.30545 0 Loop time of 0.62106 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.301915405 -514.305446803 -514.305446803 Force two-norm initial, final = 0.656187 9.87678e-06 Force max component initial, final = 0.620604 7.21573e-06 Final line search alpha, max atom move = 1 7.21573e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52432 | 0.52432 | 0.52432 | 0.0 | 84.42 Neigh | 0.027441 | 0.027441 | 0.027441 | 0.0 | 4.42 Comm | 0.017927 | 0.017927 | 0.017927 | 0.0 | 2.89 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.08 Other | | 0.05077 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24776 ave 24776 max 24776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24776 Ave neighs/atom = 213.586 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305309 -514.24564 -514.24564 235.40503 93.531687 40.47521 572.2082 -514.24564 0 305400 -514.24753 -514.24753 4.8623516 4.5007247 10.331825 -0.24549533 -514.24753 0 305500 -514.24755 -514.24755 -0.16891292 0.80764649 -0.052153749 -1.2622315 -514.24755 0 305600 -514.24755 -514.24755 -0.032962926 0.07028125 -0.1265521 -0.042617931 -514.24755 0 305700 -514.24755 -514.24755 -0.0021595363 0.062532852 -0.040880756 -0.028130705 -514.24755 0 305800 -514.24755 -514.24755 -1.8828575e-05 0.00075885072 -0.00097257007 0.00015723362 -514.24755 0 305895 -514.24755 -514.24755 -7.2748665e-07 -7.3739421e-07 -4.8169837e-07 -9.6336738e-07 -514.24755 0 Loop time of 0.713406 on 1 procs for 586 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.24563582 -514.247547194 -514.247547194 Force two-norm initial, final = 0.481315 1.78962e-09 Force max component initial, final = 0.453599 7.63719e-10 Final line search alpha, max atom move = 1 7.63719e-10 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59983 | 0.59983 | 0.59983 | 0.0 | 84.08 Neigh | 0.03319 | 0.03319 | 0.03319 | 0.0 | 4.65 Comm | 0.020754 | 0.020754 | 0.020754 | 0.0 | 2.91 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.08 Other | | 0.05896 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24764 ave 24764 max 24764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24764 Ave neighs/atom = 213.483 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305895 -514.21806 -514.21806 139.33275 72.445958 18.529882 327.02242 -514.21806 0 305900 -514.21833 -514.21833 -142.82251 -121.41187 -124.81095 -182.24471 -514.21833 0 306000 -514.21867 -514.21867 9.9945837 7.6859552 6.8887435 15.409052 -514.21867 0 306100 -514.21867 -514.21867 -0.54640402 -0.46667118 -0.55720157 -0.6153393 -514.21867 0 306200 -514.21867 -514.21867 -0.0044369222 -0.0036495658 -0.020234961 0.010573761 -514.21867 0 306300 -514.21867 -514.21867 0.0030925666 0.0024943618 0.0047577679 0.0020255702 -514.21867 0 306400 -514.21867 -514.21867 2.4295944e-07 -1.1088386e-07 -2.2237055e-07 1.0621327e-06 -514.21867 0 306445 -514.21867 -514.21867 -1.3542744e-06 -1.905342e-07 -2.4584282e-06 -1.4138608e-06 -514.21867 0 Loop time of 0.674767 on 1 procs for 550 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.218058863 -514.218674015 -514.218674015 Force two-norm initial, final = 0.276484 2.26079e-09 Force max component initial, final = 0.259341 1.95011e-09 Final line search alpha, max atom move = 1 1.95011e-09 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5666 | 0.5666 | 0.5666 | 0.0 | 83.97 Neigh | 0.032534 | 0.032534 | 0.032534 | 0.0 | 4.82 Comm | 0.019702 | 0.019702 | 0.019702 | 0.0 | 2.92 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.08 Other | | 0.05525 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24739 ave 24739 max 24739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24739 Ave neighs/atom = 213.267 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306445 -514.21774 -514.21774 25.760283 18.798902 -4.7612561 63.243204 -514.21774 0 306500 -514.21778 -514.21778 -0.51150453 0.052713455 0.1332594 -1.7204864 -514.21778 0 306600 -514.21778 -514.21778 0.46127209 0.35107349 6.3047942 -5.2720514 -514.21778 0 306700 -514.21778 -514.21778 1.5346888 0.37761847 2.0053574 2.2210906 -514.21778 0 306800 -514.21778 -514.21778 0.8903972 0.93225695 0.97088589 0.76804876 -514.21778 0 306900 -514.21778 -514.21778 0.00031410937 0.0028083318 -0.0011512901 -0.00071471353 -514.21778 0 307000 -514.21778 -514.21778 9.8552691e-06 8.3052857e-05 -4.9874638e-05 -3.6124111e-06 -514.21778 0 307100 -514.21778 -514.21778 1.540346e-06 2.4935224e-06 -3.4065028e-06 5.5340183e-06 -514.21778 0 307200 -514.21778 -514.21778 -8.5508817e-09 3.2955994e-08 1.1540409e-08 -7.0149048e-08 -514.21778 0 307235 -514.21778 -514.21778 -1.7139554e-08 -1.0180937e-08 -2.0515254e-08 -2.0722471e-08 -514.21778 0 Loop time of 0.94223 on 1 procs for 790 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.217741256 -514.217783948 -514.217783948 Force two-norm initial, final = 0.0560218 2.9968e-11 Force max component initial, final = 0.0501661 1.64376e-11 Final line search alpha, max atom move = 1 1.64376e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82736 | 0.82736 | 0.82736 | 0.0 | 87.81 Neigh | 0.0060611 | 0.0060611 | 0.0060611 | 0.0 | 0.64 Comm | 0.025895 | 0.025895 | 0.025895 | 0.0 | 2.75 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.08 Other | | 0.08194 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24727 ave 24727 max 24727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24727 Ave neighs/atom = 213.164 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 : 307235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307235 -514.24417 -514.24417 -90.054067 -42.483545 -27.767484 -199.91117 -514.24417 0 307300 -514.24451 -514.24451 17.593261 3.8059942 16.52876 32.445028 -514.24451 0 307400 -514.24453 -514.24453 -4.4744569 3.7477321 -7.1547402 -10.016362 -514.24453 0 307500 -514.24453 -514.24453 4.1687709 1.6185383 8.6675585 2.2202158 -514.24453 0 307600 -514.24454 -514.24454 -1.0080347 -1.4139721 -0.75351993 -0.85661198 -514.24454 0 307700 -514.24454 -514.24454 0.020252838 0.027363438 0.0071335874 0.026261489 -514.24454 0 307734 -514.24454 -514.24454 0.019311112 -0.024654812 0.052890325 0.029697825 -514.24454 0 Loop time of 0.624908 on 1 procs for 499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.244167561 -514.244536199 -514.244536199 Force two-norm initial, final = 0.176256 5.55449e-05 Force max component initial, final = 0.15858 4.19485e-05 Final line search alpha, max atom move = 1 4.19485e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50594 | 0.50594 | 0.50594 | 0.0 | 80.96 Neigh | 0.049725 | 0.049725 | 0.049725 | 0.0 | 7.96 Comm | 0.019225 | 0.019225 | 0.019225 | 0.0 | 3.08 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.08 Other | | 0.04943 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24723 ave 24723 max 24723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24723 Ave neighs/atom = 213.129 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307734 -514.29791 -514.29791 -194.09057 -84.608168 -48.631656 -449.0319 -514.29791 0 307800 -514.29934 -514.29934 -6.6405087 9.7105241 -13.314187 -16.317863 -514.29934 0 307900 -514.29938 -514.29938 0.20971724 -0.22502671 0.24864155 0.60553689 -514.29938 0 308000 -514.29938 -514.29938 0.0054162305 0.053296592 0.0935892 -0.1306371 -514.29938 0 308100 -514.29938 -514.29938 0.00013788254 -0.0017202225 -0.0014540286 0.0035878988 -514.29938 0 308123 -514.29938 -514.29938 -0.0073165613 -0.0099472765 -0.0050713531 -0.0069310541 -514.29938 0 Loop time of 0.466715 on 1 procs for 389 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 = -514.297911417 -514.299377262 -514.299377262 Force two-norm initial, final = 0.38634 1.10974e-05 Force max component initial, final = 0.356136 7.88716e-06 Final line search alpha, max atom move = 1 7.88716e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38157 | 0.38157 | 0.38157 | 0.0 | 81.76 Neigh | 0.033592 | 0.033592 | 0.033592 | 0.0 | 7.20 Comm | 0.014214 | 0.014214 | 0.014214 | 0.0 | 3.05 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.08 Other | | 0.0369 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24731 ave 24731 max 24731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24731 Ave neighs/atom = 213.198 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308123 -514.38012 -514.38012 -283.52236 -97.990533 -70.052321 -682.52421 -514.38012 0 308200 -514.38308 -514.38308 -20.33434 21.012567 -132.53738 50.521798 -514.38308 0 308300 -514.38318 -514.38318 -1.4091064 -5.067758 4.864391 -4.0239523 -514.38318 0 308400 -514.38318 -514.38318 0.20367676 -2.507833 -1.2353995 4.3542627 -514.38318 0 308500 -514.38318 -514.38318 -0.24312098 0.89059276 2.3457196 -3.9656753 -514.38318 0 308600 -514.38318 -514.38318 0.085648124 0.09912141 0.10574389 0.052079075 -514.38318 0 308697 -514.38318 -514.38318 0.045339285 -0.015160208 0.011303104 0.13987496 -514.38318 0 Loop time of 0.693401 on 1 procs for 574 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 = -514.380122723 -514.383179181 -514.383179181 Force two-norm initial, final = 0.580327 0.000115167 Force max component initial, final = 0.541142 0.000110893 Final line search alpha, max atom move = 1 0.000110893 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56543 | 0.56543 | 0.56543 | 0.0 | 81.55 Neigh | 0.050784 | 0.050784 | 0.050784 | 0.0 | 7.32 Comm | 0.021198 | 0.021198 | 0.021198 | 0.0 | 3.06 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.08 Other | | 0.05531 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24727 ave 24727 max 24727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24727 Ave neighs/atom = 213.164 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308697 -514.49178 -514.49178 -352.24343 -73.413326 -92.278605 -891.03835 -514.49178 0 308700 -514.49256 -514.49256 576.82737 -127.8333 -10.683587 1868.999 -514.49256 0 308800 -514.49641 -514.49641 -30.077266 -20.068056 -82.695314 12.531571 -514.49641 0 308900 -514.49652 -514.49652 -1.7556044 -1.8266657 -2.0633016 -1.3768457 -514.49652 0 309000 -514.49654 -514.49654 2.6807083 4.8751203 3.1467986 0.02020601 -514.49654 0 309100 -514.49654 -514.49654 -0.71333985 -0.72114219 -0.33679495 -1.0820824 -514.49654 0 309200 -514.49654 -514.49654 -0.26095652 -0.19912293 -0.26223542 -0.32151122 -514.49654 0 309283 -514.49654 -514.49654 -0.016538506 -0.020263207 -0.019412925 -0.0099393853 -514.49654 0 Loop time of 0.736925 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.491784123 -514.496536932 -514.496536932 Force two-norm initial, final = 0.75081 4.08431e-05 Force max component initial, final = 0.706133 1.60499e-05 Final line search alpha, max atom move = 1 1.60499e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58465 | 0.58465 | 0.58465 | 0.0 | 79.34 Neigh | 0.070466 | 0.070466 | 0.070466 | 0.0 | 9.56 Comm | 0.023454 | 0.023454 | 0.023454 | 0.0 | 3.18 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.07 Other | | 0.05768 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24755 ave 24755 max 24755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24755 Ave neighs/atom = 213.405 Neighbor list builds = 132 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309283 -514.63216 -514.63216 -392.85399 -13.176148 -109.79427 -1055.5915 -514.63216 0 309300 -514.63704 -514.63704 -22.274986 9.1038381 -88.208689 12.279892 -514.63704 0 309400 -514.63821 -514.63821 5.7744697 -15.23234 2.2383965 30.317352 -514.63821 0 309500 -514.63825 -514.63825 1.5088983 -0.31574302 2.5513056 2.2911323 -514.63825 0 309600 -514.63825 -514.63825 1.7099374 1.0847084 0.74167251 3.3034314 -514.63825 0 309700 -514.63825 -514.63825 0.21457593 0.11999091 0.14681463 0.37692226 -514.63825 0 309800 -514.63825 -514.63825 0.063134878 0.22936905 0.020005994 -0.059970411 -514.63825 0 309900 -514.63825 -514.63825 0.096282556 0.15161951 0.081605914 0.055622242 -514.63825 0 310000 -514.63825 -514.63825 0.04433715 0.11849562 -0.059998142 0.074513968 -514.63825 0 310011 -514.63825 -514.63825 0.0038182648 -0.011375546 0.023496867 -0.00066652735 -514.63825 0 Loop time of 0.857188 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 = energy tolerance Energy initial, next-to-last, final = -514.632164287 -514.638248081 -514.638248081 Force two-norm initial, final = 0.88504 2.73451e-05 Force max component initial, final = 0.836075 1.86004e-05 Final line search alpha, max atom move = 1 1.86004e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71353 | 0.71353 | 0.71353 | 0.0 | 83.24 Neigh | 0.046988 | 0.046988 | 0.046988 | 0.0 | 5.48 Comm | 0.02577 | 0.02577 | 0.02577 | 0.0 | 3.01 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.08 Other | | 0.07 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24779 ave 24779 max 24779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24779 Ave neighs/atom = 213.612 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310011 -514.79717 -514.79717 -399.36823 74.12647 -116.39632 -1155.8348 -514.79717 0 310100 -514.80358 -514.80358 -39.910141 -46.689778 -3.8203784 -69.220266 -514.80358 0 310200 -514.80384 -514.80384 0.16695319 1.9209287 0.055654916 -1.475724 -514.80384 0 310300 -514.80384 -514.80384 1.3204503 1.8696115 0.97538288 1.1163564 -514.80384 0 310400 -514.80384 -514.80384 0.98553435 1.2081318 0.62694145 1.1215298 -514.80384 0 310500 -514.80384 -514.80384 0.0057070255 -0.005049257 0.0062596694 0.015910664 -514.80384 0 310600 -514.80384 -514.80384 0.0009685677 0.0013605586 0.001071064 0.00047408056 -514.80384 0 310700 -514.80384 -514.80384 1.0010855e-06 1.6525821e-06 -6.318472e-06 7.6691464e-06 -514.80384 0 310800 -514.80384 -514.80384 -2.7264108e-08 -1.0827032e-08 -5.9148054e-08 -1.181724e-08 -514.80384 0 310801 -514.80384 -514.80384 1.1820142e-08 1.7043371e-08 -2.2510145e-09 2.066807e-08 -514.80384 0 Loop time of 0.922858 on 1 procs for 790 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.797166114 -514.803844222 -514.803844222 Force two-norm initial, final = 0.969287 2.519e-11 Force max component initial, final = 0.914941 1.63609e-11 Final line search alpha, max atom move = 1 1.63609e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76925 | 0.76925 | 0.76925 | 0.0 | 83.36 Neigh | 0.050088 | 0.050088 | 0.050088 | 0.0 | 5.43 Comm | 0.027722 | 0.027722 | 0.027722 | 0.0 | 3.00 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.08 Other | | 0.07488 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310801 -514.97868 -514.97868 -372.10944 170.79065 -107.76126 -1179.3577 -514.97868 0 310900 -514.98507 -514.98507 21.836343 27.578711 8.1908839 29.739433 -514.98507 0 311000 -514.98509 -514.98509 -6.6520209 -5.1008534 -7.7785388 -7.0766704 -514.98509 0 311100 -514.98509 -514.98509 0.030249807 0.61830976 -0.40644061 -0.12111974 -514.98509 0 311200 -514.98509 -514.98509 0.0078612421 0.0087891434 0.0075404712 0.0072541118 -514.98509 0 311300 -514.98509 -514.98509 -1.8946245e-05 -1.6669859e-05 -2.5059875e-05 -1.5109001e-05 -514.98509 0 311320 -514.98509 -514.98509 -1.8812547e-06 -6.6662321e-06 -3.0793902e-06 4.1018581e-06 -514.98509 0 Loop time of 0.631241 on 1 procs for 519 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.97867905 -514.985090284 -514.985090284 Force two-norm initial, final = 0.99507 2.60873e-08 Force max component initial, final = 0.933049 5.96954e-09 Final line search alpha, max atom move = 1 5.96954e-09 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51119 | 0.51119 | 0.51119 | 0.0 | 80.98 Neigh | 0.04958 | 0.04958 | 0.04958 | 0.0 | 7.85 Comm | 0.019601 | 0.019601 | 0.019601 | 0.0 | 3.11 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.08 Other | | 0.05027 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24812 ave 24812 max 24812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24812 Ave neighs/atom = 213.897 Neighbor list builds = 91 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311320 -515.16518 -515.16518 -323.12244 246.66085 -85.393863 -1130.6343 -515.16518 0 311400 -515.17043 -515.17043 -3.5511296 -77.672801 -26.451336 93.470749 -515.17043 0 311500 -515.17067 -515.17067 -8.1931734 -17.9185 -4.3446916 -2.3163287 -515.17067 0 311600 -515.17067 -515.17067 0.021312975 -1.70661 0.8584857 0.91206322 -515.17067 0 311700 -515.17067 -515.17067 0.19385084 0.042986995 -0.20229296 0.74085847 -515.17067 0 311800 -515.17067 -515.17067 -0.0065518554 -0.023057055 0.0070100898 -0.0036086014 -515.17067 0 311900 -515.17067 -515.17067 -0.00022269051 0.00059214792 -0.00048132785 -0.00077889159 -515.17067 0 311935 -515.17067 -515.17067 5.441672e-05 2.2089782e-06 8.5818542e-05 7.522264e-05 -515.17067 0 Loop time of 0.75024 on 1 procs for 615 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.165183971 -515.170674755 -515.170674755 Force two-norm initial, final = 0.963729 1.61325e-07 Force max component initial, final = 0.89408 6.78426e-08 Final line search alpha, max atom move = 1 6.78426e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60517 | 0.60517 | 0.60517 | 0.0 | 80.66 Neigh | 0.060878 | 0.060878 | 0.060878 | 0.0 | 8.11 Comm | 0.023291 | 0.023291 | 0.023291 | 0.0 | 3.10 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.08 Other | | 0.06019 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 113 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311935 -515.34365 -515.34365 -271.61319 270.00092 -57.278911 -1027.5616 -515.34365 0 312000 -515.34779 -515.34779 -69.878742 -144.08386 30.805308 -96.357674 -515.34779 0 312100 -515.3479 -515.3479 0.68359469 0.38149196 1.3849931 0.28429903 -515.3479 0 312200 -515.3479 -515.3479 1.467882 0.82873721 2.0772812 1.4976276 -515.3479 0 312300 -515.3479 -515.3479 0.18167391 0.55606747 -0.19234517 0.18129942 -515.3479 0 312355 -515.3479 -515.3479 -0.0060697962 0.019126057 -0.014753009 -0.022582437 -515.3479 0 Loop time of 0.506239 on 1 procs for 420 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 = -515.343647541 -515.3478991 -515.3478991 Force two-norm initial, final = 0.882496 2.64371e-05 Force max component initial, final = 0.812265 1.78536e-05 Final line search alpha, max atom move = 1 1.78536e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41455 | 0.41455 | 0.41455 | 0.0 | 81.89 Neigh | 0.035626 | 0.035626 | 0.035626 | 0.0 | 7.04 Comm | 0.015367 | 0.015367 | 0.015367 | 0.0 | 3.04 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.08 Other | | 0.04017 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24847 ave 24847 max 24847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24847 Ave neighs/atom = 214.198 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312355 -515.50143 -515.50143 -223.02755 233.50484 -23.193833 -879.39365 -515.50143 0 312400 -515.50422 -515.50422 -19.421703 66.542149 -101.96508 -22.842184 -515.50422 0 312500 -515.50435 -515.50435 1.4995758 3.0370237 0.30896222 1.1527415 -515.50435 0 312600 -515.50436 -515.50436 1.5268394 1.5374876 3.4548674 -0.41183696 -515.50436 0 312700 -515.50436 -515.50436 0.43158216 0.35430166 0.32705579 0.61338903 -515.50436 0 312800 -515.50436 -515.50436 0.22909238 0.49324723 -0.27306904 0.46709896 -515.50436 0 312900 -515.50436 -515.50436 0.097027177 -0.063775293 0.18108376 0.17377307 -515.50436 0 313000 -515.50436 -515.50436 0.031648429 0.059743711 0.016256908 0.01894467 -515.50436 0 313100 -515.50436 -515.50436 0.0068030914 0.0033507939 0.0034999398 0.013558541 -515.50436 0 313200 -515.50436 -515.50436 3.7549893e-07 3.1741798e-07 2.0231888e-07 6.0675993e-07 -515.50436 0 313300 -515.50436 -515.50436 1.9534885e-08 3.3627383e-08 -9.582387e-10 2.5935512e-08 -515.50436 0 313327 -515.50436 -515.50436 1.4363071e-08 1.3481882e-08 1.8318088e-08 1.1289242e-08 -515.50436 0 Loop time of 1.13109 on 1 procs for 972 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.501428126 -515.504355819 -515.504355819 Force two-norm initial, final = 0.754247 2.39819e-11 Force max component initial, final = 0.69494 1.44734e-11 Final line search alpha, max atom move = 1 1.44734e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96574 | 0.96574 | 0.96574 | 0.0 | 85.38 Neigh | 0.035607 | 0.035607 | 0.035607 | 0.0 | 3.15 Comm | 0.03288 | 0.03288 | 0.03288 | 0.0 | 2.91 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.09 Other | | 0.09569 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313327 -515.62756 -515.62756 -178.07443 142.71132 17.954496 -694.88911 -515.62756 0 313400 -515.6292 -515.6292 -16.698527 0.27466121 -68.75342 18.383177 -515.6292 0 313500 -515.62927 -515.62927 -1.175315 -11.833104 6.2664528 2.0407062 -515.62927 0 313600 -515.62928 -515.62928 -0.37709346 3.7099731 -0.6079105 -4.2333429 -515.62928 0 313700 -515.62928 -515.62928 -2.2579049 -2.95632 -2.9770871 -0.84030775 -515.62928 0 313800 -515.62928 -515.62928 -0.01247253 -0.044557394 -0.0036351677 0.010774972 -515.62928 0 313900 -515.62928 -515.62928 0.00090471994 0.0017590095 0.0015042664 -0.00054911613 -515.62928 0 314000 -515.62928 -515.62928 -0.0012520638 -0.0007705776 -0.0013036255 -0.0016819883 -515.62928 0 314095 -515.62928 -515.62928 -2.6464478e-08 -6.3048996e-07 -1.8065275e-06 2.3576241e-06 -515.62928 0 Loop time of 0.934854 on 1 procs for 768 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.627558053 -515.629277233 -515.629277233 Force two-norm initial, final = 0.587921 2.48723e-09 Force max component initial, final = 0.549018 1.86294e-09 Final line search alpha, max atom move = 1 1.86294e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76996 | 0.76996 | 0.76996 | 0.0 | 82.36 Neigh | 0.058696 | 0.058696 | 0.058696 | 0.0 | 6.28 Comm | 0.028529 | 0.028529 | 0.028529 | 0.0 | 3.05 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.08 Other | | 0.07678 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24876 ave 24876 max 24876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24876 Ave neighs/atom = 214.448 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314095 -515.71392 -515.71392 -137.27136 11.040817 64.625695 -487.48059 -515.71392 0 314100 -515.71442 -515.71442 34.693555 109.25217 62.457013 -67.628518 -515.71442 0 314200 -515.7147 -515.7147 -2.6899229 -19.345556 6.6876886 4.5880986 -515.7147 0 314300 -515.71471 -515.71471 3.0525409 1.870934 4.5712493 2.7154393 -515.71471 0 314400 -515.71471 -515.71471 0.72007826 0.76631026 -0.62415285 2.0180774 -515.71471 0 314500 -515.71471 -515.71471 0.16230549 0.34908372 -0.038315455 0.17614821 -515.71471 0 314600 -515.71471 -515.71471 0.002101113 0.0094299891 0.0052108128 -0.0083374629 -515.71471 0 314618 -515.71471 -515.71471 0.057930714 0.01231911 0.082334795 0.079138238 -515.71471 0 Loop time of 0.642252 on 1 procs for 523 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.713921065 -515.714709442 -515.714709442 Force two-norm initial, final = 0.406844 9.40364e-05 Force max component initial, final = 0.38509 6.50326e-05 Final line search alpha, max atom move = 1 6.50326e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52633 | 0.52633 | 0.52633 | 0.0 | 81.95 Neigh | 0.043002 | 0.043002 | 0.043002 | 0.0 | 6.70 Comm | 0.019531 | 0.019531 | 0.019531 | 0.0 | 3.04 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.08 Other | | 0.05274 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24900 ave 24900 max 24900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24900 Ave neighs/atom = 214.655 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314618 -515.75612 -515.75612 -99.612799 -141.20478 114.16475 -271.79837 -515.75612 0 314700 -515.75633 -515.75633 1.0486528 -7.3301533 4.817871 5.6582408 -515.75633 0 314800 -515.75634 -515.75634 -1.1846775 0.071768614 -0.75376856 -2.8720326 -515.75634 0 314900 -515.75634 -515.75634 -0.40225298 -1.9391518 -0.62503813 1.357431 -515.75634 0 315000 -515.75634 -515.75634 -0.079377414 -0.042180522 0.097354848 -0.29330657 -515.75634 0 315100 -515.75634 -515.75634 -0.0073388911 0.00509965 -0.010204926 -0.016911397 -515.75634 0 315112 -515.75634 -515.75634 -0.00021644929 0.002287962 -0.0045388526 0.0016015428 -515.75634 0 Loop time of 0.590482 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 = -515.756117244 -515.75634208 -515.75634208 Force two-norm initial, final = 0.265606 4.31667e-06 Force max component initial, final = 0.214687 3.58465e-06 Final line search alpha, max atom move = 1 3.58465e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49175 | 0.49175 | 0.49175 | 0.0 | 83.28 Neigh | 0.03126 | 0.03126 | 0.03126 | 0.0 | 5.29 Comm | 0.017794 | 0.017794 | 0.017794 | 0.0 | 3.01 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.08 Other | | 0.04909 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24908 ave 24908 max 24908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24908 Ave neighs/atom = 214.724 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315112 -515.75385 -515.75385 -62.136276 -289.13367 163.77941 -61.054569 -515.75385 0 315200 -515.75388 -515.75388 0.036291678 0.21718615 -0.11153596 0.0032248499 -515.75388 0 315300 -515.75388 -515.75388 0.61409468 0.16770635 0.87411387 0.80046382 -515.75388 0 315400 -515.75388 -515.75388 0.35924925 0.34216926 0.1207621 0.61481638 -515.75388 0 315500 -515.75388 -515.75388 -0.0091256221 0.19546111 0.089775751 -0.31261373 -515.75388 0 315600 -515.75388 -515.75388 0.0041604037 0.0060265548 0.0078093761 -0.0013547199 -515.75388 0 315700 -515.75388 -515.75388 3.8963068e-06 7.6554193e-06 3.0480109e-06 9.8549016e-07 -515.75388 0 315800 -515.75388 -515.75388 2.6956155e-08 -1.5255321e-07 6.8532591e-08 1.6488909e-07 -515.75388 0 315812 -515.75388 -515.75388 8.2299974e-08 -1.3303149e-06 9.0886491e-07 6.6834987e-07 -515.75388 0 Loop time of 0.772848 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 = -515.753846535 -515.753882749 -515.753882749 Force two-norm initial, final = 0.267365 1.38157e-09 Force max component initial, final = 0.228364 1.0508e-09 Final line search alpha, max atom move = 1 1.0508e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6822 | 0.6822 | 0.6822 | 0.0 | 88.27 Neigh | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.11 Comm | 0.021473 | 0.021473 | 0.021473 | 0.0 | 2.78 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.09 Other | | 0.06743 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24908 ave 24908 max 24908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24908 Ave neighs/atom = 214.724 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 : 315812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315812 -515.71079 -515.71079 -21.869199 -409.36314 209.97746 133.77809 -515.71079 0 315900 -515.71096 -515.71096 -0.11549374 -0.24259601 -0.1603349 0.056449692 -515.71096 0 316000 -515.71096 -515.71096 -0.68193963 -0.18260649 -1.0823711 -0.78084124 -515.71096 0 316100 -515.71096 -515.71096 -0.026334156 -0.078565425 0.011992292 -0.012429335 -515.71096 0 316200 -515.71096 -515.71096 -1.7374034e-05 0.0099435603 -0.011800717 0.0018050346 -515.71096 0 316300 -515.71096 -515.71096 2.6285577e-05 1.4870687e-05 3.8069555e-05 2.5916489e-05 -515.71096 0 316400 -515.71096 -515.71096 3.2984731e-09 -9.3391928e-09 1.4712884e-08 4.521728e-09 -515.71096 0 316474 -515.71096 -515.71096 -1.2961518e-09 2.2873329e-09 -4.5911904e-09 -1.5845979e-09 -515.71096 0 Loop time of 0.763284 on 1 procs for 662 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.710792475 -515.710956128 -515.710956128 Force two-norm initial, final = 0.382391 7.54024e-12 Force max component initial, final = 0.323312 3.62562e-12 Final line search alpha, max atom move = 1 3.62562e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66815 | 0.66815 | 0.66815 | 0.0 | 87.54 Neigh | 0.0051734 | 0.0051734 | 0.0051734 | 0.0 | 0.68 Comm | 0.021459 | 0.021459 | 0.021459 | 0.0 | 2.81 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.09 Other | | 0.06769 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24884 ave 24884 max 24884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24884 Ave neighs/atom = 214.517 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 : 316474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316474 -515.63399 -515.63399 19.845119 -488.12241 244.98681 302.67095 -515.63399 0 316500 -515.63445 -515.63445 5.2012616 17.741331 -14.067026 11.92948 -515.63445 0 316600 -515.63449 -515.63449 0.7572783 0.63704517 0.049560998 1.5852287 -515.63449 0 316700 -515.63449 -515.63449 -0.042714086 0.17806301 -0.21515101 -0.091054252 -515.63449 0 316800 -515.63449 -515.63449 -0.0028600967 -0.00068201851 -0.0041819729 -0.0037162989 -515.63449 0 316900 -515.63449 -515.63449 6.9285744e-09 1.6313959e-08 2.529263e-08 -2.0820865e-08 -515.63449 0 316941 -515.63449 -515.63449 6.7138333e-09 -6.5885061e-09 5.9968089e-08 -3.3238083e-08 -515.63449 0 Loop time of 0.557611 on 1 procs for 467 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 = -515.633991732 -515.634492339 -515.634492339 Force two-norm initial, final = 0.503246 6.37325e-11 Force max component initial, final = 0.385515 4.73571e-11 Final line search alpha, max atom move = 1 4.73571e-11 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4704 | 0.4704 | 0.4704 | 0.0 | 84.36 Neigh | 0.023296 | 0.023296 | 0.023296 | 0.0 | 4.18 Comm | 0.016553 | 0.016553 | 0.016553 | 0.0 | 2.97 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.08 Other | | 0.04678 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 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 : 316941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316941 -515.54945 -515.54945 136.20048 46.649923 -103.37366 465.32519 -515.54945 0 317000 -515.5502 -515.5502 2.1649949 1.5428775 1.2922215 3.6598856 -515.5502 0 317100 -515.55022 -515.55022 0.48587263 0.09861968 0.74760669 0.61139153 -515.55022 0 317200 -515.55022 -515.55022 0.077979897 0.0218343 0.13895549 0.073149896 -515.55022 0 317300 -515.55022 -515.55022 0.10672277 0.25896156 0.35741237 -0.29620564 -515.55022 0 317400 -515.55022 -515.55022 5.3947371e-06 -2.5737214e-05 -4.6032655e-06 4.6524691e-05 -515.55022 0 317500 -515.55022 -515.55022 3.563585e-07 4.2671912e-07 3.1222688e-07 3.3012949e-07 -515.55022 0 317580 -515.55022 -515.55022 -2.9895046e-08 -1.5536763e-08 -4.088186e-08 -3.3266516e-08 -515.55022 0 Loop time of 0.75945 on 1 procs for 639 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.549452593 -515.550216884 -515.550216884 Force two-norm initial, final = 0.397312 4.3972e-11 Force max component initial, final = 0.367522 3.22947e-11 Final line search alpha, max atom move = 1 3.22947e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65446 | 0.65446 | 0.65446 | 0.0 | 86.18 Neigh | 0.016897 | 0.016897 | 0.016897 | 0.0 | 2.22 Comm | 0.021668 | 0.021668 | 0.021668 | 0.0 | 2.85 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.08 Other | | 0.06566 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317580 -515.43403 -515.43403 78.364562 -492.87057 215.10812 512.85614 -515.43403 0 317600 -515.43515 -515.43515 -3.4697782 -18.810987 12.812013 -4.4103605 -515.43515 0 317700 -515.43528 -515.43528 0.097781085 -4.1693212 -6.8776752 11.34034 -515.43528 0 317800 -515.43528 -515.43528 0.0083671415 -0.071747544 0.10283696 -0.0059879864 -515.43528 0 317855 -515.43528 -515.43528 0.098499971 0.081850128 0.0091541229 0.20449566 -515.43528 0 Loop time of 0.350785 on 1 procs for 275 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 = -515.43403468 -515.435284709 -515.435284709 Force two-norm initial, final = 0.608007 0.000182486 Force max component initial, final = 0.405107 0.000161513 Final line search alpha, max atom move = 1 0.000161513 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28281 | 0.28281 | 0.28281 | 0.0 | 80.62 Neigh | 0.028844 | 0.028844 | 0.028844 | 0.0 | 8.22 Comm | 0.010799 | 0.010799 | 0.010799 | 0.0 | 3.08 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.08 Other | | 0.02799 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24870 ave 24870 max 24870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24870 Ave neighs/atom = 214.397 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317855 -515.30754 -515.30754 126.19895 -458.79162 220.96613 616.42233 -515.30754 0 317900 -515.30914 -515.30914 -0.063662754 -5.3931379 -0.64485063 5.8470002 -515.30914 0 318000 -515.30924 -515.30924 -0.16913955 -0.15084034 -0.59559401 0.23901568 -515.30924 0 318100 -515.30924 -515.30924 -0.4148081 -1.2423206 0.64670653 -0.64881028 -515.30924 0 318200 -515.30924 -515.30924 -0.063155969 -0.12544217 -0.066464598 0.0024388575 -515.30924 0 318300 -515.30924 -515.30924 -0.00018858321 -0.00038715854 -0.00012048247 -5.8108614e-05 -515.30924 0 318400 -515.30924 -515.30924 -6.6410383e-05 -3.1825483e-05 -6.6310331e-05 -0.00010109534 -515.30924 0 318500 -515.30924 -515.30924 4.6489697e-09 8.3037415e-08 8.997417e-08 -1.5906468e-07 -515.30924 0 318600 -515.30924 -515.30924 1.4064298e-08 2.3095579e-08 8.538089e-09 1.0559226e-08 -515.30924 0 318614 -515.30924 -515.30924 -2.2426637e-10 -2.8112525e-09 1.0882109e-08 -8.7436559e-09 -515.30924 0 Loop time of 0.878202 on 1 procs for 759 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.307536123 -515.309238761 -515.309238761 Force two-norm initial, final = 0.657029 1.33431e-11 Force max component initial, final = 0.486961 8.59698e-12 Final line search alpha, max atom move = 1 8.59698e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75143 | 0.75143 | 0.75143 | 0.0 | 85.56 Neigh | 0.027039 | 0.027039 | 0.027039 | 0.0 | 3.08 Comm | 0.025349 | 0.025349 | 0.025349 | 0.0 | 2.89 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.08 Other | | 0.0735 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24870 ave 24870 max 24870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24870 Ave neighs/atom = 214.397 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318614 -515.18111 -515.18111 173.6938 -376.03117 211.93537 685.17721 -515.18111 0 318700 -515.1831 -515.1831 18.209566 73.358293 16.66065 -35.390243 -515.1831 0 318800 -515.18311 -515.18311 0.12610903 0.40362021 0.018227785 -0.043520916 -515.18311 0 318900 -515.18311 -515.18311 0.027731672 -0.18164179 0.094404425 0.17043238 -515.18311 0 319000 -515.18311 -515.18311 -0.014260343 -0.11814444 -0.0014146629 0.076778077 -515.18311 0 319100 -515.18311 -515.18311 -0.033104094 -0.028017099 -0.042723513 -0.02857167 -515.18311 0 319133 -515.18311 -515.18311 0.00098954803 0.0036688279 -0.002312838 0.0016126542 -515.18311 0 Loop time of 0.607527 on 1 procs for 519 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.181106913 -515.183110489 -515.183110489 Force two-norm initial, final = 0.667481 7.95034e-06 Force max component initial, final = 0.541354 2.89977e-06 Final line search alpha, max atom move = 1 2.89977e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51201 | 0.51201 | 0.51201 | 0.0 | 84.28 Neigh | 0.026911 | 0.026911 | 0.026911 | 0.0 | 4.43 Comm | 0.017863 | 0.017863 | 0.017863 | 0.0 | 2.94 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.08 Other | | 0.05014 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24858 ave 24858 max 24858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24858 Ave neighs/atom = 214.293 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 : 319133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319133 -515.06481 -515.06481 210.87093 -264.10201 189.26241 707.4524 -515.06481 0 319200 -515.06682 -515.06682 4.7269056 -12.54755 62.056094 -35.327828 -515.06682 0 319300 -515.06686 -515.06686 -1.8113127 -4.0925786 -3.5001255 2.158766 -515.06686 0 319400 -515.06686 -515.06686 -1.2613555 -2.6154069 -0.96180851 -0.2068511 -515.06686 0 319500 -515.06686 -515.06686 1.8819592 2.2503971 1.2694427 2.126038 -515.06686 0 319600 -515.06686 -515.06686 0.028424909 0.04178265 -0.083333416 0.12682549 -515.06686 0 319700 -515.06686 -515.06686 0.10133778 0.15299487 0.0486698 0.10234867 -515.06686 0 319789 -515.06686 -515.06686 -0.0032667196 -0.0029619075 -0.001638175 -0.0052000764 -515.06686 0 Loop time of 0.803009 on 1 procs for 656 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.064812126 -515.066860925 -515.066860925 Force two-norm initial, final = 0.642483 1.26814e-05 Force max component initial, final = 0.559063 4.1091e-06 Final line search alpha, max atom move = 1 4.1091e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67445 | 0.67445 | 0.67445 | 0.0 | 83.99 Neigh | 0.037143 | 0.037143 | 0.037143 | 0.0 | 4.63 Comm | 0.023805 | 0.023805 | 0.023805 | 0.0 | 2.96 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.09 Other | | 0.0668 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24845 ave 24845 max 24845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24845 Ave neighs/atom = 214.181 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319789 -514.96659 -514.96659 226.3582 -151.39039 155.94866 674.51632 -514.96659 0 319800 -514.96787 -514.96787 29.629829 7.453942 24.95848 56.477064 -514.96787 0 319900 -514.96838 -514.96838 2.71268 2.987593 3.0672649 2.083182 -514.96838 0 320000 -514.96838 -514.96838 0.043642376 1.650566 -2.0846205 0.56498165 -514.96838 0 320100 -514.96838 -514.96838 0.57101664 0.89419878 0.013744737 0.8051064 -514.96838 0 320200 -514.96838 -514.96838 0.005853631 0.023181395 -0.012266689 0.0066461873 -514.96838 0 320300 -514.96838 -514.96838 0.0001598357 0.00029462376 0.00011242655 7.2456783e-05 -514.96838 0 320400 -514.96838 -514.96838 9.6720066e-08 1.0283054e-07 -7.0284491e-08 2.5761415e-07 -514.96838 0 320496 -514.96838 -514.96838 -2.2583937e-09 1.638418e-08 5.665097e-08 -7.9810331e-08 -514.96838 0 Loop time of 0.861244 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.966591695 -514.968383102 -514.968383102 Force two-norm initial, final = 0.584232 8.42649e-11 Force max component initial, final = 0.533161 6.30826e-11 Final line search alpha, max atom move = 1 6.30826e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72504 | 0.72504 | 0.72504 | 0.0 | 84.19 Neigh | 0.04008 | 0.04008 | 0.04008 | 0.0 | 4.65 Comm | 0.025088 | 0.025088 | 0.025088 | 0.0 | 2.91 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.08 Other | | 0.07021 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320496 -514.89189 -514.89189 210.62368 -70.204106 115.67152 586.40364 -514.89189 0 320500 -514.89223 -514.89223 -457.20463 -654.80657 -912.41504 195.60772 -514.89223 0 320600 -514.89317 -514.89317 -1.4128458 -3.952815 -10.483174 10.197452 -514.89317 0 320700 -514.89317 -514.89317 -0.99663811 2.2517437 -1.1313354 -4.1103227 -514.89317 0 320800 -514.89317 -514.89317 1.5936459 -0.031976185 2.8861804 1.9267336 -514.89317 0 320900 -514.89317 -514.89317 -0.03964708 -0.10490452 -0.038548316 0.024511599 -514.89317 0 321000 -514.89317 -514.89317 -0.063579829 -0.056931088 -0.037577343 -0.096231055 -514.89317 0 321098 -514.89317 -514.89317 -0.0099059682 -0.012705635 -0.017067933 5.5662813e-05 -514.89317 0 Loop time of 0.693224 on 1 procs for 602 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.891888542 -514.893167574 -514.893167574 Force two-norm initial, final = 0.494144 1.69373e-05 Force max component initial, final = 0.463631 1.34978e-05 Final line search alpha, max atom move = 1 1.34978e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58713 | 0.58713 | 0.58713 | 0.0 | 84.70 Neigh | 0.029607 | 0.029607 | 0.029607 | 0.0 | 4.27 Comm | 0.020067 | 0.020067 | 0.020067 | 0.0 | 2.89 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.08 Other | | 0.05575 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24804 ave 24804 max 24804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24804 Ave neighs/atom = 213.828 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 : 321098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321098 -514.8438 -514.8438 167.2944 -23.596229 72.793119 452.68632 -514.8438 0 321100 -514.84383 -514.84383 5.416583 41.103255 32.398843 -57.252349 -514.84383 0 321200 -514.84448 -514.84448 -3.6574792 -1.4285905 -5.3374127 -4.2064346 -514.84448 0 321300 -514.84448 -514.84448 0.066533972 0.1509752 0.47510932 -0.4264826 -514.84448 0 321400 -514.84448 -514.84448 0.15696806 -0.13500493 0.95948954 -0.35358042 -514.84448 0 321500 -514.84448 -514.84448 0.3923982 0.28272939 0.84376287 0.050702348 -514.84448 0 321600 -514.84448 -514.84448 0.0013011735 0.0011727068 0.0012991489 0.0014316647 -514.84448 0 321700 -514.84448 -514.84448 4.9719038e-06 3.9322693e-05 -8.1127052e-05 5.6720071e-05 -514.84448 0 321800 -514.84448 -514.84448 1.1605768e-06 7.9852539e-07 1.1231653e-06 1.5600396e-06 -514.84448 0 321900 -514.84448 -514.84448 -6.665063e-09 -4.179038e-09 -1.661666e-08 8.0050921e-10 -514.84448 0 322000 -514.84448 -514.84448 -1.4598199e-08 2.1970476e-08 -1.2672141e-08 -5.3092933e-08 -514.84448 0 322025 -514.84448 -514.84448 1.1921792e-08 1.4502718e-08 2.0807751e-08 4.5490809e-10 -514.84448 0 Loop time of 1.07471 on 1 procs for 927 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.843795318 -514.844476632 -514.844476632 Force two-norm initial, final = 0.374202 2.11025e-11 Force max component initial, final = 0.357994 1.64585e-11 Final line search alpha, max atom move = 1 1.64585e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92906 | 0.92906 | 0.92906 | 0.0 | 86.45 Neigh | 0.02336 | 0.02336 | 0.02336 | 0.0 | 2.17 Comm | 0.030262 | 0.030262 | 0.030262 | 0.0 | 2.82 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.09 Other | | 0.09083 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24807 ave 24807 max 24807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24807 Ave neighs/atom = 213.853 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 : 322025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322025 -514.82349 -514.82349 107.69076 3.2138115 31.268579 288.58989 -514.82349 0 322100 -514.8237 -514.8237 -12.595111 -2.8554603 -27.396291 -7.5335807 -514.8237 0 322200 -514.8237 -514.8237 0.77619082 0.71484205 0.94069372 0.6730367 -514.8237 0 322300 -514.8237 -514.8237 0.34508153 0.12676126 1.3069425 -0.39845919 -514.8237 0 322400 -514.8237 -514.8237 0.00082956911 0.002446285 0.00098435018 -0.0009419278 -514.8237 0 322500 -514.8237 -514.8237 0.00019460304 0.00040652145 0.00014029234 3.6995316e-05 -514.8237 0 322557 -514.8237 -514.8237 -6.2238958e-07 -8.287837e-06 1.8999751e-07 6.2306708e-06 -514.8237 0 Loop time of 0.639733 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 = -514.823490502 -514.823703926 -514.823703926 Force two-norm initial, final = 0.2337 1.59867e-08 Force max component initial, final = 0.228265 6.5561e-09 Final line search alpha, max atom move = 1 6.5561e-09 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54841 | 0.54841 | 0.54841 | 0.0 | 85.72 Neigh | 0.019252 | 0.019252 | 0.019252 | 0.0 | 3.01 Comm | 0.018266 | 0.018266 | 0.018266 | 0.0 | 2.86 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.09 Other | | 0.05316 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24787 ave 24787 max 24787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24787 Ave neighs/atom = 213.681 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 : 322557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322557 -514.83096 -514.83096 39.173233 19.848143 -8.088148 105.7597 -514.83096 0 322600 -514.83098 -514.83098 0.65798589 2.2741049 0.50909252 -0.80923974 -514.83098 0 322700 -514.83099 -514.83099 0.21537699 0.54881644 -1.3172363 1.4145509 -514.83099 0 322800 -514.83099 -514.83099 1.3974256 0.91041377 1.843999 1.437864 -514.83099 0 322900 -514.83099 -514.83099 -0.17194621 -0.28088691 0.22985305 -0.46480477 -514.83099 0 323000 -514.83099 -514.83099 -0.020957657 -0.16401005 0.022216832 0.078920248 -514.83099 0 323100 -514.83099 -514.83099 -0.00043060593 -0.0053445574 0.0016590387 0.002393701 -514.83099 0 323135 -514.83099 -514.83099 0.00083913177 0.0011176108 0.00062501033 0.00077477415 -514.83099 0 Loop time of 0.682735 on 1 procs for 578 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.830955337 -514.830985984 -514.830985984 Force two-norm initial, final = 0.0885236 1.33996e-06 Force max component initial, final = 0.0836618 8.84113e-07 Final line search alpha, max atom move = 1 8.84113e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5976 | 0.5976 | 0.5976 | 0.0 | 87.53 Neigh | 0.0079839 | 0.0079839 | 0.0079839 | 0.0 | 1.17 Comm | 0.01885 | 0.01885 | 0.01885 | 0.0 | 2.76 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.08 Other | | 0.05757 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24787 ave 24787 max 24787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24787 Ave neighs/atom = 213.681 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 : 323135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323135 -514.86557 -514.86557 -35.053156 28.847191 -47.350138 -86.656521 -514.86557 0 323200 -514.86576 -514.86576 -6.8391302 -21.88689 -16.569177 17.938676 -514.86576 0 323300 -514.86576 -514.86576 1.5624685 0.10665874 2.7619358 1.818811 -514.86576 0 323400 -514.86576 -514.86576 0.7568178 -0.02169257 1.3264679 0.96567803 -514.86576 0 323500 -514.86576 -514.86576 0.39154038 -0.83686844 0.47988587 1.5316037 -514.86576 0 323600 -514.86576 -514.86576 0.039708546 0.11552627 -0.062502423 0.066101785 -514.86576 0 323700 -514.86576 -514.86576 0.13856611 -0.12883013 0.39571391 0.14881454 -514.86576 0 323800 -514.86576 -514.86576 0.029631273 0.075578186 0.051678175 -0.038362541 -514.86576 0 323900 -514.86576 -514.86576 -0.0020429068 -0.00012705859 -0.0029903425 -0.0030113192 -514.86576 0 323909 -514.86576 -514.86576 -2.0043672e-05 -0.00015920208 -0.0001067551 0.00020582617 -514.86576 0 Loop time of 0.905413 on 1 procs for 774 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.865568195 -514.865761934 -514.865761934 Force two-norm initial, final = 0.105383 3.25549e-07 Force max component initial, final = 0.0685519 1.62822e-07 Final line search alpha, max atom move = 1 1.62822e-07 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77912 | 0.77912 | 0.77912 | 0.0 | 86.05 Neigh | 0.026431 | 0.026431 | 0.026431 | 0.0 | 2.92 Comm | 0.025319 | 0.025319 | 0.025319 | 0.0 | 2.80 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.09 Other | | 0.07362 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24779 ave 24779 max 24779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24779 Ave neighs/atom = 213.612 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323909 -514.92599 -514.92599 -104.54477 45.122708 -86.841552 -271.91548 -514.92599 0 324000 -514.92664 -514.92664 -5.9713145 2.2514303 -11.976471 -8.1889032 -514.92664 0 324100 -514.92664 -514.92664 3.6456949 4.9123285 2.8853728 3.1393836 -514.92664 0 324200 -514.92664 -514.92664 -0.91904151 -0.87977599 -0.90523518 -0.97211337 -514.92664 0 324300 -514.92664 -514.92664 0.036979507 0.11649467 -0.087338274 0.081782121 -514.92664 0 324400 -514.92664 -514.92664 0.0067267956 0.07828597 0.026968047 -0.08507363 -514.92664 0 324500 -514.92664 -514.92664 0.037084663 0.05185593 0.070975196 -0.011577136 -514.92664 0 324600 -514.92664 -514.92664 0.00086962794 -0.0023257559 0.0088347532 -0.0039001134 -514.92664 0 324687 -514.92664 -514.92664 9.9357134e-06 1.1883061e-05 6.281171e-06 1.1642908e-05 -514.92664 0 Loop time of 0.880576 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.92599 -514.926640052 -514.926640052 Force two-norm initial, final = 0.25464 1.84003e-08 Force max component initial, final = 0.215092 9.39847e-09 Final line search alpha, max atom move = 1 9.39847e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76678 | 0.76678 | 0.76678 | 0.0 | 87.08 Neigh | 0.016306 | 0.016306 | 0.016306 | 0.0 | 1.85 Comm | 0.024291 | 0.024291 | 0.024291 | 0.0 | 2.76 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.09 Other | | 0.07231 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24791 ave 24791 max 24791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24791 Ave neighs/atom = 213.716 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 : 324687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324687 -515.00978 -515.00978 -152.9316 93.700075 -124.20966 -428.28521 -515.00978 0 324700 -515.01076 -515.01076 -127.74756 -258.5574 -87.344474 -37.340816 -515.01076 0 324800 -515.01099 -515.01099 5.5890688 6.0967384 -4.7444592 15.414927 -515.01099 0 324900 -515.01099 -515.01099 1.0065627 0.64384302 1.557334 0.81851104 -515.01099 0 325000 -515.01099 -515.01099 0.55848574 1.4333671 -0.53419126 0.77628133 -515.01099 0 325100 -515.01099 -515.01099 0.0059556157 -1.614598e-05 0.0060717429 0.01181125 -515.01099 0 325161 -515.01099 -515.01099 -0.026971312 -0.041008913 -0.017079518 -0.022825506 -515.01099 0 Loop time of 0.568348 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 = -515.009776661 -515.010994588 -515.010994588 Force two-norm initial, final = 0.389963 4.01155e-05 Force max component initial, final = 0.338736 3.24273e-05 Final line search alpha, max atom move = 1 3.24273e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47357 | 0.47357 | 0.47357 | 0.0 | 83.32 Neigh | 0.032143 | 0.032143 | 0.032143 | 0.0 | 5.66 Comm | 0.016783 | 0.016783 | 0.016783 | 0.0 | 2.95 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.08 Other | | 0.04525 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24799 ave 24799 max 24799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24799 Ave neighs/atom = 213.784 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325161 -515.11284 -515.11284 -172.9957 178.23989 -156.8182 -540.40878 -515.11284 0 325200 -515.1144 -515.1144 -6.2821551 -15.560959 0.56305066 -3.8485567 -515.1144 0 325300 -515.11452 -515.11452 -0.19985324 -5.3536635 3.4199331 1.3341707 -515.11452 0 325400 -515.11452 -515.11452 1.3977803 2.7371351 -0.4654 1.9216059 -515.11452 0 325500 -515.11452 -515.11452 0.9994589 0.57346795 2.0123043 0.41260447 -515.11452 0 325600 -515.11452 -515.11452 0.0066024887 -0.016534694 -0.036774749 0.073116909 -515.11452 0 325610 -515.11452 -515.11452 0.0020793402 0.0042996217 0.0021913911 -0.00025299209 -515.11452 0 Loop time of 0.550144 on 1 procs for 449 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 = -515.112836406 -515.114516859 -515.114516859 Force two-norm initial, final = 0.497959 6.267e-06 Force max component initial, final = 0.427333 3.39899e-06 Final line search alpha, max atom move = 1 3.39899e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45307 | 0.45307 | 0.45307 | 0.0 | 82.36 Neigh | 0.037494 | 0.037494 | 0.037494 | 0.0 | 6.82 Comm | 0.016277 | 0.016277 | 0.016277 | 0.0 | 2.96 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.08 Other | | 0.04274 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24836 ave 24836 max 24836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24836 Ave neighs/atom = 214.103 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325610 -515.22887 -515.22887 -172.17638 272.71451 -182.87341 -606.37025 -515.22887 0 325700 -515.23072 -515.23072 -1.8013557 9.6617723 11.776142 -26.841982 -515.23072 0 325800 -515.23078 -515.23078 -1.4435827 3.1836874 -5.4433683 -2.0710671 -515.23078 0 325900 -515.23078 -515.23078 2.7704928 3.069387 4.7056359 0.53645562 -515.23078 0 326000 -515.23078 -515.23078 0.06811044 -0.30314801 -0.23748525 0.74496458 -515.23078 0 326083 -515.23078 -515.23078 -0.07199857 0.018591802 -0.096858056 -0.13772946 -515.23078 0 Loop time of 0.628718 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 = -515.228870454 -515.230780401 -515.230780401 Force two-norm initial, final = 0.575595 0.000195609 Force max component initial, final = 0.479389 0.000108894 Final line search alpha, max atom move = 1 0.000108894 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49967 | 0.49967 | 0.49967 | 0.0 | 79.47 Neigh | 0.060358 | 0.060358 | 0.060358 | 0.0 | 9.60 Comm | 0.019564 | 0.019564 | 0.019564 | 0.0 | 3.11 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.08 Other | | 0.04856 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24877 ave 24877 max 24877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24877 Ave neighs/atom = 214.457 Neighbor list builds = 114 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326083 -515.34941 -515.34941 -156.01913 357.43478 -200.21176 -625.28041 -515.34941 0 326100 -515.35095 -515.35095 -9.3317553 34.80948 49.579255 -112.384 -515.35095 0 326200 -515.35126 -515.35126 15.08471 2.6987311 21.815232 20.740167 -515.35126 0 326300 -515.35126 -515.35126 0.622309 0.317628 0.8737921 0.67550689 -515.35126 0 326400 -515.35126 -515.35126 -0.070404284 -0.18163097 -0.0057997296 -0.023782149 -515.35126 0 326500 -515.35126 -515.35126 -1.7429653e-07 3.9262108e-08 -1.0935237e-06 5.3137206e-07 -515.35126 0 326600 -515.35126 -515.35126 -3.7398727e-08 1.1001731e-07 -8.1533597e-08 -1.406799e-07 -515.35126 0 326645 -515.35126 -515.35126 -1.6731229e-08 -3.5648497e-08 -1.7992448e-08 3.4472601e-09 -515.35126 0 Loop time of 0.674457 on 1 procs for 562 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.349409257 -515.351263546 -515.351263546 Force two-norm initial, final = 0.61815 3.3886e-11 Force max component initial, final = 0.494235 2.8167e-11 Final line search alpha, max atom move = 1 2.8167e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56205 | 0.56205 | 0.56205 | 0.0 | 83.33 Neigh | 0.038845 | 0.038845 | 0.038845 | 0.0 | 5.76 Comm | 0.019647 | 0.019647 | 0.019647 | 0.0 | 2.91 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.08 Other | | 0.05325 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24890 ave 24890 max 24890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24890 Ave neighs/atom = 214.569 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326645 -515.46434 -515.46434 -127.26359 416.24449 -205.45067 -592.58458 -515.46434 0 326700 -515.46581 -515.46581 0.41725032 -12.59956 17.246695 -3.3953841 -515.46581 0 326800 -515.46588 -515.46588 -0.40005341 0.30992822 -0.13064869 -1.3794397 -515.46588 0 326900 -515.46588 -515.46588 -1.6023504 -1.4072138 -1.8071974 -1.5926398 -515.46588 0 327000 -515.46588 -515.46588 0.23788507 0.18840848 0.35884791 0.16639881 -515.46588 0 327100 -515.46588 -515.46588 -0.011624843 -0.017189956 0.00407698 -0.021761553 -515.46588 0 327200 -515.46588 -515.46588 6.2663356e-08 8.563852e-06 1.1461349e-05 -1.9837211e-05 -515.46588 0 327300 -515.46588 -515.46588 6.6782346e-07 2.2686741e-06 -2.1075727e-07 -5.4446445e-08 -515.46588 0 327400 -515.46588 -515.46588 -1.2799843e-07 -4.0843844e-07 -1.2625965e-07 1.507028e-07 -515.46588 0 327441 -515.46588 -515.46588 -1.3238868e-08 -1.862726e-09 1.3213346e-08 -5.1067225e-08 -515.46588 0 Loop time of 0.960614 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.464344739 -515.465882069 -515.465882069 Force two-norm initial, final = 0.617118 4.22212e-11 Force max component initial, final = 0.468304 4.03616e-11 Final line search alpha, max atom move = 1 4.03616e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82351 | 0.82351 | 0.82351 | 0.0 | 85.73 Neigh | 0.030366 | 0.030366 | 0.030366 | 0.0 | 3.16 Comm | 0.027028 | 0.027028 | 0.027028 | 0.0 | 2.81 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.08 Other | | 0.07873 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327441 -515.56283 -515.56283 -90.780405 434.66145 -197.68265 -509.32002 -515.56283 0 327500 -515.56384 -515.56384 2.694757 -0.50721255 8.5482545 0.043229027 -515.56384 0 327600 -515.56388 -515.56388 0.018716321 0.058729241 -0.053457802 0.050877524 -515.56388 0 327700 -515.56388 -515.56388 1.1014001 1.1923183 0.12918465 1.9826974 -515.56388 0 327800 -515.56388 -515.56388 0.0029053693 0.022343841 0.03268232 -0.046310053 -515.56388 0 327900 -515.56388 -515.56388 0.0020550473 0.0018594371 0.002452909 0.0018527959 -515.56388 0 327970 -515.56388 -515.56388 9.4878526e-07 0.00011133368 4.0537354e-05 -0.00014902468 -515.56388 0 Loop time of 0.670968 on 1 procs for 529 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.562828477 -515.563876995 -515.563876995 Force two-norm initial, final = 0.56754 1.63813e-07 Force max component initial, final = 0.402442 1.17766e-07 Final line search alpha, max atom move = 1 1.17766e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56691 | 0.56691 | 0.56691 | 0.0 | 84.49 Neigh | 0.029182 | 0.029182 | 0.029182 | 0.0 | 4.35 Comm | 0.019257 | 0.019257 | 0.019257 | 0.0 | 2.87 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.08 Other | | 0.055 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24882 ave 24882 max 24882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24882 Ave neighs/atom = 214.5 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327970 -515.63443 -515.63443 -51.50003 403.41946 -176.45943 -381.46011 -515.63443 0 328000 -515.63492 -515.63492 -3.4977422 2.4569442 -1.9799108 -10.97026 -515.63492 0 328100 -515.63497 -515.63497 0.13042504 -0.43650506 -0.041741961 0.86952215 -515.63497 0 328200 -515.63497 -515.63497 -0.50388921 -0.72156567 0.05844432 -0.84854627 -515.63497 0 328300 -515.63497 -515.63497 -0.091993305 0.012335049 0.1340868 -0.42240177 -515.63497 0 328400 -515.63497 -515.63497 0.0026365995 0.044265517 -0.022988849 -0.013366869 -515.63497 0 328450 -515.63497 -515.63497 0.00030102613 -0.0016659753 -0.0040916969 0.0066607505 -515.63497 0 Loop time of 0.571085 on 1 procs for 480 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.634434711 -515.634970553 -515.634970553 Force two-norm initial, final = 0.469259 6.57772e-06 Force max component initial, final = 0.31873 5.26301e-06 Final line search alpha, max atom move = 1 5.26301e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4784 | 0.4784 | 0.4784 | 0.0 | 83.77 Neigh | 0.03088 | 0.03088 | 0.03088 | 0.0 | 5.41 Comm | 0.016624 | 0.016624 | 0.016624 | 0.0 | 2.91 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.08 Other | | 0.04462 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328450 -515.67046 -515.67046 -15.768939 318.60068 -145.8281 -220.0794 -515.67046 0 328500 -515.67061 -515.67061 -5.2639117 -16.977052 3.2226304 -2.0373139 -515.67061 0 328600 -515.67062 -515.67062 -0.60236008 1.0407549 -1.6377395 -1.2100956 -515.67062 0 328700 -515.67062 -515.67062 0.48430189 2.1484689 -0.6746614 -0.02090186 -515.67062 0 328800 -515.67062 -515.67062 -0.38724092 -0.49992675 -0.19686053 -0.46493547 -515.67062 0 328900 -515.67062 -515.67062 -0.065741072 -0.035246897 0.11773942 -0.27971574 -515.67062 0 328937 -515.67062 -515.67062 0.00061049953 0.0027756523 0.0026751035 -0.0036192572 -515.67062 0 Loop time of 0.598826 on 1 procs for 487 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.670464873 -515.670620232 -515.670620232 Force two-norm initial, final = 0.329638 9.78189e-06 Force max component initial, final = 0.251701 2.85949e-06 Final line search alpha, max atom move = 1 2.85949e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51051 | 0.51051 | 0.51051 | 0.0 | 85.25 Neigh | 0.021618 | 0.021618 | 0.021618 | 0.0 | 3.61 Comm | 0.017016 | 0.017016 | 0.017016 | 0.0 | 2.84 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.08 Other | | 0.04909 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24887 ave 24887 max 24887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24887 Ave neighs/atom = 214.543 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328937 -515.66515 -515.66515 12.961701 187.44247 -110.9823 -37.575061 -515.66515 0 329000 -515.66518 -515.66518 0.18630724 1.7953033 0.45470125 -1.6910829 -515.66518 0 329100 -515.66518 -515.66518 0.019070646 -0.31345167 0.19628991 0.17437369 -515.66518 0 329200 -515.66518 -515.66518 0.010615224 0.058750231 -0.036082555 0.0091779961 -515.66518 0 329230 -515.66518 -515.66518 -0.026332856 -0.04615017 -0.019671366 -0.013177032 -515.66518 0 Loop time of 0.336693 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 = -515.665151883 -515.665180897 -515.665180897 Force two-norm initial, final = 0.176311 5.90132e-05 Force max component initial, final = 0.148079 3.64558e-05 Final line search alpha, max atom move = 1 3.64558e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29559 | 0.29559 | 0.29559 | 0.0 | 87.79 Neigh | 0.0041311 | 0.0041311 | 0.0041311 | 0.0 | 1.23 Comm | 0.0091262 | 0.0091262 | 0.0091262 | 0.0 | 2.71 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.08 Other | | 0.02749 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24873 ave 24873 max 24873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24873 Ave neighs/atom = 214.422 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 : 329230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329230 -515.61642 -515.61642 38.519982 31.680928 -72.727265 156.60628 -515.61642 0 329300 -515.61665 -515.61665 -1.2201807 0.016215722 8.9780876 -12.654845 -515.61665 0 329400 -515.61665 -515.61665 0.11051811 0.5286116 -0.38392667 0.18686942 -515.61665 0 329500 -515.61665 -515.61665 0.59586147 -0.052633418 0.83602318 1.0041946 -515.61665 0 329600 -515.61665 -515.61665 0.15914823 0.32012813 0.24785273 -0.090536164 -515.61665 0 329700 -515.61665 -515.61665 0.024091254 0.013616728 0.019750982 0.038906051 -515.61665 0 329800 -515.61665 -515.61665 0.00057267269 0.0013667793 0.00011752515 0.00023371363 -515.61665 0 Loop time of 0.666106 on 1 procs for 570 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.616422132 -515.616647401 -515.616647401 Force two-norm initial, final = 0.158383 1.11378e-06 Force max component initial, final = 0.12372 1.07981e-06 Final line search alpha, max atom move = 1 1.07981e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5828 | 0.5828 | 0.5828 | 0.0 | 87.49 Neigh | 0.0094051 | 0.0094051 | 0.0094051 | 0.0 | 1.41 Comm | 0.018075 | 0.018075 | 0.018075 | 0.0 | 2.71 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.08 Other | | 0.05521 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24857 ave 24857 max 24857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24857 Ave neighs/atom = 214.284 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 : 329800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329800 -515.52619 -515.52619 65.475981 -123.09426 -32.636389 352.1586 -515.52619 0 329900 -515.52694 -515.52694 -1.5792977 -3.8772793 -8.0128551 7.1522411 -515.52694 0 330000 -515.52695 -515.52695 -0.82296637 -1.3412643 -0.56609415 -0.56154063 -515.52695 0 330100 -515.52695 -515.52695 -0.017400425 -0.015566514 -0.0022837704 -0.03435099 -515.52695 0 330132 -515.52695 -515.52695 -0.0045321855 0.010133462 -0.029455392 0.0057253739 -515.52695 0 Loop time of 0.400699 on 1 procs for 332 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.526190993 -515.526946422 -515.526946422 Force two-norm initial, final = 0.323793 4.05055e-05 Force max component initial, final = 0.278218 2.32722e-05 Final line search alpha, max atom move = 1 2.32722e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34022 | 0.34022 | 0.34022 | 0.0 | 84.91 Neigh | 0.016243 | 0.016243 | 0.016243 | 0.0 | 4.05 Comm | 0.011449 | 0.011449 | 0.011449 | 0.0 | 2.86 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.08 Other | | 0.03242 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24844 ave 24844 max 24844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24844 Ave neighs/atom = 214.172 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 : 330132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330132 -515.40019 -515.40019 95.892967 -253.67751 6.1403912 535.21602 -515.40019 0 330200 -515.40173 -515.40173 -7.7687515 1.4836212 -1.1773315 -23.612544 -515.40173 0 330300 -515.40175 -515.40175 0.0081517409 0.59680219 -2.1435261 1.5711792 -515.40175 0 330400 -515.40175 -515.40175 -0.033441392 0.016170825 -0.041829953 -0.07466505 -515.40175 0 330466 -515.40175 -515.40175 -0.00042178362 0.012517089 -0.0026973621 -0.011085078 -515.40175 0 Loop time of 0.406283 on 1 procs for 334 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 = -515.400190602 -515.401751286 -515.401751286 Force two-norm initial, final = 0.502175 1.72367e-05 Force max component initial, final = 0.422872 9.8925e-06 Final line search alpha, max atom move = 1 9.8925e-06 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34244 | 0.34244 | 0.34244 | 0.0 | 84.29 Neigh | 0.019022 | 0.019022 | 0.019022 | 0.0 | 4.68 Comm | 0.011843 | 0.011843 | 0.011843 | 0.0 | 2.91 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.08 Other | | 0.0326 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 214.207 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 : 330466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330466 -515.24732 -515.24732 131.87669 -340.03366 41.119142 694.54459 -515.24732 0 330500 -515.2497 -515.2497 -26.053432 112.63629 -104.17069 -86.625896 -515.2497 0 330600 -515.24985 -515.24985 1.1677277 -9.1617148 5.5614206 7.1034774 -515.24985 0 330700 -515.24985 -515.24985 0.57331858 0.75442881 1.5102205 -0.54469356 -515.24985 0 330800 -515.24985 -515.24985 -0.020097031 -0.024857309 -0.022689742 -0.012744043 -515.24985 0 330878 -515.24985 -515.24985 -0.0055007202 -0.002313276 -0.008694364 -0.0054945207 -515.24985 0 Loop time of 0.507462 on 1 procs for 412 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.247323076 -515.249848011 -515.249848011 Force two-norm initial, final = 0.651818 8.50988e-06 Force max component initial, final = 0.548824 6.87094e-06 Final line search alpha, max atom move = 1 6.87094e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42191 | 0.42191 | 0.42191 | 0.0 | 83.14 Neigh | 0.029522 | 0.029522 | 0.029522 | 0.0 | 5.82 Comm | 0.015032 | 0.015032 | 0.015032 | 0.0 | 2.96 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.08 Other | | 0.0405 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24860 ave 24860 max 24860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24860 Ave neighs/atom = 214.31 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330878 -515.07874 -515.07874 178.05825 -365.16594 71.841391 827.49931 -515.07874 0 330900 -515.08181 -515.08181 -183.80342 19.617091 -344.22822 -226.79912 -515.08181 0 331000 -515.08226 -515.08226 1.6915146 4.8799654 -15.20569 15.400268 -515.08226 0 331100 -515.08226 -515.08226 -2.5593517 0.57291248 -3.1385779 -5.1123896 -515.08226 0 331200 -515.08226 -515.08226 -0.8667477 -1.5172103 -0.48330412 -0.5997287 -515.08226 0 331300 -515.08226 -515.08226 -0.089686215 -0.11549708 -0.083518115 -0.070043452 -515.08226 0 331400 -515.08226 -515.08226 -8.0302142e-05 -0.00073760248 -0.00052810698 0.001024803 -515.08226 0 331500 -515.08226 -515.08226 -7.4840566e-06 -7.9400016e-06 -6.5867639e-06 -7.9254045e-06 -515.08226 0 331591 -515.08226 -515.08226 3.220784e-07 5.4282292e-07 3.6411101e-07 5.9301251e-08 -515.08226 0 Loop time of 0.848878 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 = energy tolerance Energy initial, next-to-last, final = -515.07873701 -515.082261809 -515.082261809 Force two-norm initial, final = 0.761551 5.22009e-10 Force max component initial, final = 0.654001 4.29208e-10 Final line search alpha, max atom move = 1 4.29208e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73364 | 0.73364 | 0.73364 | 0.0 | 86.42 Neigh | 0.02148 | 0.02148 | 0.02148 | 0.0 | 2.53 Comm | 0.023522 | 0.023522 | 0.023522 | 0.0 | 2.77 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.09 Other | | 0.06937 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24849 ave 24849 max 24849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24849 Ave neighs/atom = 214.216 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331591 -514.90682 -514.90682 234.74217 -323.53794 96.259554 931.50488 -514.90682 0 331600 -514.91008 -514.91008 -169.22843 -381.1345 -24.476147 -102.07466 -514.91008 0 331700 -514.91122 -514.91122 -15.126359 -6.6966294 22.355962 -61.038408 -514.91122 0 331800 -514.91124 -514.91124 -1.0382701 -0.031625967 -2.0475378 -1.0356464 -514.91124 0 331900 -514.91124 -514.91124 -0.35639296 -0.60846347 -0.12672632 -0.33398911 -514.91124 0 332000 -514.91124 -514.91124 0.00094507264 0.002496426 -0.00032055485 0.00065934678 -514.91124 0 332100 -514.91124 -514.91124 -3.0516618e-07 -2.5432209e-07 -3.2459376e-07 -3.3658268e-07 -514.91124 0 332144 -514.91124 -514.91124 1.0159331e-10 2.397625e-09 1.8021927e-10 -2.2730644e-09 -514.91124 0 Loop time of 0.717947 on 1 procs for 553 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.906820465 -514.911243598 -514.911243598 Force two-norm initial, final = 0.830303 1.13956e-11 Force max component initial, final = 0.736385 2.44627e-12 Final line search alpha, max atom move = 1 2.44627e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5851 | 0.5851 | 0.5851 | 0.0 | 81.50 Neigh | 0.053404 | 0.053404 | 0.053404 | 0.0 | 7.44 Comm | 0.021809 | 0.021809 | 0.021809 | 0.0 | 3.04 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.08 Other | | 0.05695 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24820 ave 24820 max 24820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24820 Ave neighs/atom = 213.966 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332144 -514.74379 -514.74379 286.36239 -236.01759 107.06588 988.03888 -514.74379 0 332200 -514.74841 -514.74841 10.425631 25.892516 -58.628338 64.012715 -514.74841 0 332300 -514.74875 -514.74875 -3.4687044 4.0048684 -5.1195389 -9.2914428 -514.74875 0 332400 -514.74877 -514.74877 0.42701038 0.60138471 0.20549576 0.47415068 -514.74877 0 332500 -514.74877 -514.74877 0.14908753 -0.21601616 0.26771823 0.39556051 -514.74877 0 332545 -514.74877 -514.74877 -0.0053006785 -0.0026422059 -0.00095121152 -0.012308618 -514.74877 0 Loop time of 0.524447 on 1 procs for 401 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.743788779 -514.748767941 -514.748767941 Force two-norm initial, final = 0.854616 3.36721e-05 Force max component initial, final = 0.781343 9.73318e-06 Final line search alpha, max atom move = 1 9.73318e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42664 | 0.42664 | 0.42664 | 0.0 | 81.35 Neigh | 0.039836 | 0.039836 | 0.039836 | 0.0 | 7.60 Comm | 0.015893 | 0.015893 | 0.015893 | 0.0 | 3.03 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.07 Other | | 0.04161 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24808 ave 24808 max 24808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24808 Ave neighs/atom = 213.862 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332545 -514.59987 -514.59987 317.44978 -129.90154 103.09932 979.15156 -514.59987 0 332600 -514.60464 -514.60464 2.9168783 10.702826 -5.969617 4.0174256 -514.60464 0 332700 -514.60482 -514.60482 1.3935907 -2.0988724 -3.3647701 9.6444148 -514.60482 0 332800 -514.60482 -514.60482 -3.8656545 -3.8927482 -6.5976848 -1.1065306 -514.60482 0 332900 -514.60483 -514.60483 -1.519747 -6.3583825 3.302996 -1.5038546 -514.60483 0 333000 -514.60483 -514.60483 -0.042411663 -0.58302671 -0.11406322 0.56985494 -514.60483 0 333078 -514.60483 -514.60483 -0.0070482112 -0.0084437653 -0.0055268918 -0.0071739766 -514.60483 0 Loop time of 0.711328 on 1 procs for 533 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.599866446 -514.604825815 -514.604825815 Force two-norm initial, final = 0.829255 9.92183e-06 Force max component initial, final = 0.774644 6.68379e-06 Final line search alpha, max atom move = 1 6.68379e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58418 | 0.58418 | 0.58418 | 0.0 | 82.13 Neigh | 0.046712 | 0.046712 | 0.046712 | 0.0 | 6.57 Comm | 0.021424 | 0.021424 | 0.021424 | 0.0 | 3.01 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.08 Other | | 0.05831 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24804 ave 24804 max 24804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24804 Ave neighs/atom = 213.828 Neighbor list builds = 79 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333078 -514.48201 -514.48201 320.1335 -29.266163 87.478325 902.18834 -514.48201 0 333100 -514.48553 -514.48553 11.891133 334.67926 -218.80396 -80.2019 -514.48553 0 333200 -514.4863 -514.4863 0.046186333 0.39680248 -4.9613602 4.7031167 -514.4863 0 333300 -514.4863 -514.4863 -1.8597774 -4.0933199 0.77431919 -2.2603315 -514.4863 0 333400 -514.4863 -514.4863 -0.4667102 -0.99587167 -0.21454206 -0.18971687 -514.4863 0 333500 -514.48631 -514.48631 -1.0043948 0.12826389 -0.57077524 -2.5706731 -514.48631 0 333600 -514.48631 -514.48631 -0.073223644 -0.11657128 -0.13572997 0.032630316 -514.48631 0 333700 -514.48631 -514.48631 -0.068030309 -0.07576416 0.14231781 -0.27064458 -514.48631 0 333800 -514.48631 -514.48631 -0.0039730665 -0.0045221917 -0.0035849019 -0.0038121058 -514.48631 0 333900 -514.48631 -514.48631 -1.4523303e-05 -1.6861265e-05 -1.0042451e-05 -1.6666193e-05 -514.48631 0 334000 -514.48631 -514.48631 9.5142413e-08 9.5394917e-08 6.1086883e-08 1.2894544e-07 -514.48631 0 334021 -514.48631 -514.48631 -7.5751643e-09 -8.1655079e-09 -1.1230472e-08 -3.3295132e-09 -514.48631 0 Loop time of 1.1408 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 = -514.482011144 -514.486305076 -514.486305076 Force two-norm initial, final = 0.75532 1.35103e-11 Force max component initial, final = 0.714103 8.89352e-12 Final line search alpha, max atom move = 1 8.89352e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97585 | 0.97585 | 0.97585 | 0.0 | 85.54 Neigh | 0.037605 | 0.037605 | 0.037605 | 0.0 | 3.30 Comm | 0.032385 | 0.032385 | 0.032385 | 0.0 | 2.84 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.08 Other | | 0.09378 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24804 ave 24804 max 24804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24804 Ave neighs/atom = 213.828 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334021 -514.39365 -514.39365 288.65008 39.470553 65.550498 760.9292 -514.39365 0 334100 -514.39663 -514.39663 -30.781387 -5.8249393 -19.58501 -66.934211 -514.39663 0 334200 -514.39675 -514.39675 1.662402 2.0731154 2.5335383 0.38055233 -514.39675 0 334300 -514.39675 -514.39675 0.82884262 1.2755686 1.4645389 -0.2535796 -514.39675 0 334400 -514.39675 -514.39675 0.00022945355 -0.0023914911 -0.00016432092 0.0032441726 -514.39675 0 334500 -514.39675 -514.39675 0.00010447707 6.7139437e-05 0.00021473797 3.1553792e-05 -514.39675 0 334600 -514.39675 -514.39675 1.0158999e-06 1.3362416e-06 2.0676374e-06 -3.5617918e-07 -514.39675 0 334644 -514.39675 -514.39675 -1.2569833e-09 8.099568e-09 9.3166734e-09 -2.1187191e-08 -514.39675 0 Loop time of 0.783405 on 1 procs for 623 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.393649308 -514.396750503 -514.396750503 Force two-norm initial, final = 0.634857 4.80271e-11 Force max component initial, final = 0.602597 1.67793e-11 Final line search alpha, max atom move = 1 1.67793e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62026 | 0.62026 | 0.62026 | 0.0 | 79.17 Neigh | 0.077474 | 0.077474 | 0.077474 | 0.0 | 9.89 Comm | 0.024521 | 0.024521 | 0.024521 | 0.0 | 3.13 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.07 Other | | 0.06047 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24792 ave 24792 max 24792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24792 Ave neighs/atom = 213.724 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334644 -514.33541 -514.33541 223.43497 61.97241 42.501962 565.83054 -514.33541 0 334700 -514.33703 -514.33703 8.3066737 3.7083523 5.9492443 15.262424 -514.33703 0 334800 -514.33711 -514.33711 -1.3152598 2.9785767 -4.4120168 -2.5123392 -514.33711 0 334900 -514.33712 -514.33712 4.7236578 8.3475737 3.7535355 2.0698643 -514.33712 0 335000 -514.33712 -514.33712 0.679596 -1.6534305 1.9909085 1.70131 -514.33712 0 335100 -514.33712 -514.33712 -0.61025703 -0.20474443 -0.87632255 -0.74970411 -514.33712 0 335200 -514.33712 -514.33712 -0.019879743 -0.007187367 -0.027732266 -0.024719596 -514.33712 0 335300 -514.33712 -514.33712 -0.0014196349 -0.0037289379 -0.00058384059 5.3873831e-05 -514.33712 0 335400 -514.33712 -514.33712 0.00027228215 0.00010423216 0.00012809867 0.00058451561 -514.33712 0 335499 -514.33712 -514.33712 1.5927842e-09 7.2442244e-09 2.5932848e-09 -5.0591565e-09 -514.33712 0 Loop time of 0.975584 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.335409822 -514.337118454 -514.337118454 Force two-norm initial, final = 0.471907 9.70745e-12 Force max component initial, final = 0.448302 5.74132e-12 Final line search alpha, max atom move = 1 5.74132e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83566 | 0.83566 | 0.83566 | 0.0 | 85.66 Neigh | 0.03008 | 0.03008 | 0.03008 | 0.0 | 3.08 Comm | 0.028011 | 0.028011 | 0.028011 | 0.0 | 2.87 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.08 Other | | 0.08088 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24776 ave 24776 max 24776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24776 Ave neighs/atom = 213.586 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335499 -514.30648 -514.30648 136.25292 52.553123 20.641144 335.56448 -514.30648 0 335500 -514.3065 -514.3065 -73.967389 -94.141546 -108.71715 -19.043466 -514.3065 0 335600 -514.30705 -514.30705 0.41020029 -0.39635698 0.31080603 1.3161518 -514.30705 0 335700 -514.30705 -514.30705 1.1991412 -0.44865452 2.2448272 1.8012509 -514.30705 0 335800 -514.30705 -514.30705 0.3487865 0.34580793 0.85813087 -0.15757932 -514.30705 0 335900 -514.30705 -514.30705 0.40650848 0.94776441 0.34942358 -0.077662542 -514.30705 0 336000 -514.30705 -514.30705 0.0039590717 0.0012591703 0.028561448 -0.017943403 -514.30705 0 336022 -514.30705 -514.30705 -0.0073206621 0.030540385 -0.017512075 -0.034990295 -514.30705 0 Loop time of 0.639041 on 1 procs for 523 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.306482231 -514.307052219 -514.307052219 Force two-norm initial, final = 0.279531 3.98045e-05 Force max component initial, final = 0.265961 2.77332e-05 Final line search alpha, max atom move = 1 2.77332e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53674 | 0.53674 | 0.53674 | 0.0 | 83.99 Neigh | 0.023549 | 0.023549 | 0.023549 | 0.0 | 3.68 Comm | 0.01755 | 0.01755 | 0.01755 | 0.0 | 2.75 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.07 Other | | 0.06059 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24743 ave 24743 max 24743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24743 Ave neighs/atom = 213.302 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336022 -514.30588 -514.30588 34.837438 18.781829 -0.93417327 86.664659 -514.30588 0 336100 -514.30592 -514.30592 -1.3166346 -1.7363529 0.070894869 -2.2844457 -514.30592 0 336200 -514.30593 -514.30593 1.1216733 1.8792996 0.54934477 0.93637541 -514.30593 0 336300 -514.30593 -514.30593 0.016268888 0.02569334 -0.0018605689 0.024973892 -514.30593 0 336372 -514.30593 -514.30593 0.0058899011 -0.01714211 0.015273899 0.019537914 -514.30593 0 Loop time of 0.428978 on 1 procs for 350 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.305881565 -514.305925937 -514.305925937 Force two-norm initial, final = 0.0729904 2.92663e-05 Force max component initial, final = 0.0687034 1.54887e-05 Final line search alpha, max atom move = 1 1.54887e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36114 | 0.36114 | 0.36114 | 0.0 | 84.19 Neigh | 0.019112 | 0.019112 | 0.019112 | 0.0 | 4.46 Comm | 0.012498 | 0.012498 | 0.012498 | 0.0 | 2.91 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.08 Other | | 0.03581 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24735 ave 24735 max 24735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24735 Ave neighs/atom = 213.233 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 : 336372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336372 -514.33306 -514.33306 -69.533137 -22.918024 -22.094199 -163.58719 -514.33306 0 336400 -514.33331 -514.33331 -6.7575585 -10.625118 -7.0161775 -2.6313798 -514.33331 0 336500 -514.33335 -514.33335 0.73920144 4.2170159 -2.2396791 0.24026756 -514.33335 0 336600 -514.33335 -514.33335 0.99639243 1.0692469 0.5674744 1.352456 -514.33335 0 336700 -514.33335 -514.33335 -0.04008387 -0.10223223 -0.44972367 0.43170429 -514.33335 0 336800 -514.33335 -514.33335 -0.00046429593 -0.00063860346 -3.9417336e-05 -0.00071486699 -514.33335 0 336847 -514.33335 -514.33335 5.7501219e-05 2.9526141e-05 9.0900796e-05 5.2076721e-05 -514.33335 0 Loop time of 0.585394 on 1 procs for 475 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 = -514.333059791 -514.333347706 -514.333347706 Force two-norm initial, final = 0.146139 8.64183e-08 Force max component initial, final = 0.129689 7.20553e-08 Final line search alpha, max atom move = 1 7.20553e-08 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49042 | 0.49042 | 0.49042 | 0.0 | 83.78 Neigh | 0.027751 | 0.027751 | 0.027751 | 0.0 | 4.74 Comm | 0.017428 | 0.017428 | 0.017428 | 0.0 | 2.98 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.08 Other | | 0.04922 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24727 ave 24727 max 24727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24727 Ave neighs/atom = 213.164 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336847 -514.38808 -514.38808 -167.20147 -53.843582 -42.764321 -404.9965 -514.38808 0 336900 -514.38919 -514.38919 -11.166537 -23.16617 16.391294 -26.724736 -514.38919 0 337000 -514.38927 -514.38927 -11.180959 -16.264171 -16.737492 -0.54121356 -514.38927 0 337100 -514.38929 -514.38929 -7.7899652 -8.8747913 -11.22466 -3.2704447 -514.38929 0 337200 -514.3893 -514.3893 14.78368 8.5888179 14.611291 21.15093 -514.3893 0 337300 -514.3893 -514.3893 0.87475433 0.15950879 0.91621545 1.5485387 -514.3893 0 337400 -514.3893 -514.3893 0.025690409 0.087121414 -0.022345224 0.012295038 -514.3893 0 337454 -514.3893 -514.3893 0.0077011953 0.0070949568 -0.028548385 0.044557014 -514.3893 0 Loop time of 0.779533 on 1 procs for 607 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.388084646 -514.389300743 -514.389300743 Force two-norm initial, final = 0.34809 4.27258e-05 Force max component initial, final = 0.321033 3.5318e-05 Final line search alpha, max atom move = 1 3.5318e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61572 | 0.61572 | 0.61572 | 0.0 | 78.99 Neigh | 0.07724 | 0.07724 | 0.07724 | 0.0 | 9.91 Comm | 0.025138 | 0.025138 | 0.025138 | 0.0 | 3.22 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.08 Other | | 0.06067 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24723 ave 24723 max 24723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24723 Ave neighs/atom = 213.129 Neighbor list builds = 144 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337454 -514.47141 -514.47141 -253.35387 -63.370953 -64.343347 -632.34731 -514.47141 0 337500 -514.47381 -514.47381 96.342806 151.9592 172.22096 -35.151742 -514.47381 0 337600 -514.474 -514.474 -0.21093107 0.97898084 -0.43750977 -1.1742643 -514.474 0 337700 -514.474 -514.474 0.20153494 -0.035949144 -0.011856077 0.65241004 -514.474 0 337800 -514.474 -514.474 -0.00077866023 0.0077479651 -0.0026422598 -0.0074416859 -514.474 0 337900 -514.474 -514.474 0.00038693249 6.9342201e-05 0.0013993338 -0.00030787855 -514.474 0 337997 -514.474 -514.474 1.2558817e-08 2.340848e-08 2.4653106e-08 -1.0385136e-08 -514.474 0 Loop time of 0.654246 on 1 procs for 543 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 = -514.471410425 -514.473999453 -514.473999453 Force two-norm initial, final = 0.536958 7.48287e-11 Force max component initial, final = 0.501106 1.95285e-11 Final line search alpha, max atom move = 1 1.95285e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53958 | 0.53958 | 0.53958 | 0.0 | 82.47 Neigh | 0.040497 | 0.040497 | 0.040497 | 0.0 | 6.19 Comm | 0.020002 | 0.020002 | 0.020002 | 0.0 | 3.06 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.08 Other | | 0.05354 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24735 ave 24735 max 24735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24735 Ave neighs/atom = 213.233 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337997 -514.58312 -514.58312 -315.84983 -32.567944 -85.429484 -829.55207 -514.58312 0 338000 -514.58384 -514.58384 497.84483 -289.44326 42.122183 1740.8556 -514.58384 0 338100 -514.58711 -514.58711 -3.3025113 17.677624 -3.1404797 -24.444678 -514.58711 0 338200 -514.58714 -514.58714 1.0790445 2.0676113 -0.27142768 1.4409498 -514.58714 0 338300 -514.58714 -514.58714 -0.38724479 -2.0169392 -1.9246979 2.7799027 -514.58714 0 338400 -514.58714 -514.58714 -1.1756022 -1.7205155 -1.1334495 -0.67284163 -514.58714 0 338500 -514.58714 -514.58714 0.021788717 -0.084709529 0.013566859 0.13650882 -514.58714 0 338600 -514.58714 -514.58714 0.0012486559 -0.018418036 0.013889536 0.0082744671 -514.58714 0 338700 -514.58714 -514.58714 0.00011035917 0.00021607359 0.00019254956 -7.7545639e-05 -514.58714 0 338739 -514.58714 -514.58714 0.00013366941 0.00012258724 0.00012489247 0.00015352853 -514.58714 0 Loop time of 0.887367 on 1 procs for 742 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.583120581 -514.587144006 -514.587144006 Force two-norm initial, final = 0.698823 1.85516e-07 Force max component initial, final = 0.657115 1.21611e-07 Final line search alpha, max atom move = 1 1.21611e-07 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73845 | 0.73845 | 0.73845 | 0.0 | 83.22 Neigh | 0.048435 | 0.048435 | 0.048435 | 0.0 | 5.46 Comm | 0.026737 | 0.026737 | 0.026737 | 0.0 | 3.01 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.08 Other | | 0.07286 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24759 ave 24759 max 24759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24759 Ave neighs/atom = 213.44 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338739 -514.72142 -514.72142 -349.51932 33.319316 -102.80678 -979.07051 -514.72142 0 338800 -514.72631 -514.72631 -9.8369415 -14.214768 -2.2748792 -13.021177 -514.72631 0 338900 -514.72652 -514.72652 1.8627213 9.7123362 -1.7126627 -2.4115097 -514.72652 0 339000 -514.72653 -514.72653 -0.21259052 0.15126928 -0.2683388 -0.52070205 -514.72653 0 339100 -514.72653 -514.72653 0.14838492 0.24963015 -0.22602491 0.42154951 -514.72653 0 339105 -514.72653 -514.72653 -0.015019962 -0.018936454 -0.014011496 -0.012111937 -514.72653 0 Loop time of 0.480257 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 = energy tolerance Energy initial, next-to-last, final = -514.721422673 -514.726534674 -514.726534674 Force two-norm initial, final = 0.822635 4.61683e-05 Force max component initial, final = 0.775181 1.49851e-05 Final line search alpha, max atom move = 1 1.49851e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36977 | 0.36977 | 0.36977 | 0.0 | 76.99 Neigh | 0.057419 | 0.057419 | 0.057419 | 0.0 | 11.96 Comm | 0.015805 | 0.015805 | 0.015805 | 0.0 | 3.29 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.08 Other | | 0.0368 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339105 -514.88131 -514.88131 -351.25502 121.96305 -111.14762 -1064.5805 -514.88131 0 339200 -514.88684 -514.88684 44.201609 59.500816 19.059099 54.044913 -514.88684 0 339300 -514.88687 -514.88687 -0.91254454 -0.46419848 -0.50551676 -1.7679184 -514.88687 0 339400 -514.88687 -514.88687 0.24164821 -0.19983825 0.040087393 0.88469549 -514.88687 0 339500 -514.88687 -514.88687 0.001766579 0.0067880442 0.0049028623 -0.0063911695 -514.88687 0 339600 -514.88687 -514.88687 3.2462076e-07 7.0121322e-07 1.120029e-05 -1.0927641e-05 -514.88687 0 339618 -514.88687 -514.88687 8.8924402e-07 2.6486173e-06 3.7491098e-06 -3.729995e-06 -514.88687 0 Loop time of 0.592345 on 1 procs for 513 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.88131466 -514.886868555 -514.886868555 Force two-norm initial, final = 0.897794 5.01917e-09 Force max component initial, final = 0.842463 2.96563e-09 Final line search alpha, max atom move = 1 2.96563e-09 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49207 | 0.49207 | 0.49207 | 0.0 | 83.07 Neigh | 0.03419 | 0.03419 | 0.03419 | 0.0 | 5.77 Comm | 0.017934 | 0.017934 | 0.017934 | 0.0 | 3.03 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.08 Other | | 0.04757 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339618 -515.05419 -515.05419 -323.06174 214.74722 -106.44638 -1077.486 -515.05419 0 339700 -515.05936 -515.05936 -30.345359 -75.636163 11.094385 -26.494297 -515.05936 0 339800 -515.05946 -515.05946 2.8468723 4.6798021 1.0313872 2.8294277 -515.05946 0 339900 -515.05946 -515.05946 -1.5484298 2.048955 -6.7171044 0.022859952 -515.05946 0 340000 -515.05946 -515.05946 -0.10244367 -0.19856802 -0.11103094 0.002267946 -515.05946 0 340100 -515.05946 -515.05946 0.0018770567 -0.0073486747 0.0027503246 0.01022952 -515.05946 0 340200 -515.05946 -515.05946 -0.00023120029 -0.00027092104 0.00029559007 -0.00071826989 -515.05946 0 340300 -515.05946 -515.05946 2.7728391e-06 -1.7239676e-06 -3.9839971e-05 4.9882456e-05 -515.05946 0 340400 -515.05946 -515.05946 2.5989802e-07 2.9304267e-07 2.1758823e-07 2.6906316e-07 -515.05946 0 340415 -515.05946 -515.05946 3.3895726e-09 1.1901349e-07 6.5239101e-08 -1.7408387e-07 -515.05946 0 Loop time of 0.959185 on 1 procs for 797 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.054188664 -515.059462742 -515.059462742 Force two-norm initial, final = 0.918049 1.8269e-10 Force max component initial, final = 0.852275 1.3771e-10 Final line search alpha, max atom move = 1 1.3771e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79212 | 0.79212 | 0.79212 | 0.0 | 82.58 Neigh | 0.057712 | 0.057712 | 0.057712 | 0.0 | 6.02 Comm | 0.029161 | 0.029161 | 0.029161 | 0.0 | 3.04 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.08 Other | | 0.07926 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24812 ave 24812 max 24812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24812 Ave neighs/atom = 213.897 Neighbor list builds = 108 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340415 -515.22857 -515.22857 -277.01873 284.25242 -89.303616 -1026.005 -515.22857 0 340500 -515.23301 -515.23301 27.704645 59.195381 33.074494 -9.1559408 -515.23301 0 340600 -515.23303 -515.23303 0.14648525 -0.015004657 0.96916711 -0.5147067 -515.23303 0 340700 -515.23303 -515.23303 -0.55622837 -1.476728 -1.0718945 0.87993743 -515.23303 0 340800 -515.23303 -515.23303 0.13929318 0.19038911 0.16641727 0.061073169 -515.23303 0 340900 -515.23303 -515.23303 -0.00093476196 0.022176569 -0.038602907 0.013622053 -515.23303 0 341000 -515.23303 -515.23303 0.00010737182 8.2578424e-05 0.00011495799 0.00012457903 -515.23303 0 341100 -515.23303 -515.23303 3.9416849e-08 7.8695292e-06 9.4574405e-06 -1.7208719e-05 -515.23303 0 341174 -515.23303 -515.23303 -3.3111537e-08 -1.0592447e-08 -4.550666e-08 -4.3235503e-08 -515.23303 0 Loop time of 0.889104 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.228568624 -515.233033067 -515.233033067 Force two-norm initial, final = 0.886508 9.44481e-11 Force max component initial, final = 0.811228 3.59715e-11 Final line search alpha, max atom move = 1 3.59715e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74636 | 0.74636 | 0.74636 | 0.0 | 83.95 Neigh | 0.042187 | 0.042187 | 0.042187 | 0.0 | 4.74 Comm | 0.0265 | 0.0265 | 0.0265 | 0.0 | 2.98 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.08 Other | | 0.0732 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341174 -515.39183 -515.39183 -229.43683 301.86278 -66.219077 -923.95419 -515.39183 0 341200 -515.39483 -515.39483 30.060811 29.469015 10.704935 50.008484 -515.39483 0 341300 -515.39519 -515.39519 -1.7530406 -0.56158568 -4.9859391 0.288403 -515.39519 0 341400 -515.39521 -515.39521 4.5287491 7.9980891 1.6870637 3.9010946 -515.39521 0 341500 -515.39521 -515.39521 -0.56514255 -0.83503209 -3.1790308 2.3186352 -515.39521 0 341600 -515.39521 -515.39521 -0.011923348 0.15722727 -0.062832586 -0.13016473 -515.39521 0 341700 -515.39521 -515.39521 -0.0032955456 -0.0093235044 -0.0076337583 0.0070706258 -515.39521 0 341800 -515.39521 -515.39521 0.024615175 0.018886181 0.047006252 0.0079530926 -515.39521 0 341854 -515.39521 -515.39521 0.0043312777 0.01000868 0.0057905906 -0.0028054372 -515.39521 0 Loop time of 0.828259 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 = -515.39182774 -515.395214346 -515.395214346 Force two-norm initial, final = 0.806478 9.68406e-06 Force max component initial, final = 0.730305 7.90736e-06 Final line search alpha, max atom move = 1 7.90736e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68402 | 0.68402 | 0.68402 | 0.0 | 82.59 Neigh | 0.049781 | 0.049781 | 0.049781 | 0.0 | 6.01 Comm | 0.025301 | 0.025301 | 0.025301 | 0.0 | 3.05 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.08 Other | | 0.06835 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24863 ave 24863 max 24863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24863 Ave neighs/atom = 214.336 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341854 -515.53189 -515.53189 -185.77645 258.86736 -38.24995 -777.94677 -515.53189 0 341900 -515.53399 -515.53399 11.550366 38.212832 66.768871 -70.330606 -515.53399 0 342000 -515.53414 -515.53414 2.0151032 1.9066626 -0.57119737 4.7098443 -515.53414 0 342100 -515.53414 -515.53414 0.31080273 -0.6679219 0.59482856 1.0055015 -515.53414 0 342200 -515.53414 -515.53414 -0.025995438 -0.22439892 0.70694957 -0.56053696 -515.53414 0 342300 -515.53414 -515.53414 0.003399347 -0.036063778 0.023680333 0.022581485 -515.53414 0 342400 -515.53414 -515.53414 -0.015947912 -0.047701216 0.058962411 -0.059104931 -515.53414 0 342500 -515.53414 -515.53414 0.0033777785 0.0019073853 0.01140208 -0.0031761303 -515.53414 0 342511 -515.53414 -515.53414 0.0086178239 0.030643541 0.024094998 -0.028885067 -515.53414 0 Loop time of 0.780676 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 = -515.531891788 -515.534138036 -515.534138036 Force two-norm initial, final = 0.678215 3.9871e-05 Force max component initial, final = 0.614748 2.42062e-05 Final line search alpha, max atom move = 1 2.42062e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64798 | 0.64798 | 0.64798 | 0.0 | 83.00 Neigh | 0.043518 | 0.043518 | 0.043518 | 0.0 | 5.57 Comm | 0.023891 | 0.023891 | 0.023891 | 0.0 | 3.06 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.08 Other | | 0.06452 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24847 ave 24847 max 24847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24847 Ave neighs/atom = 214.198 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342511 -515.63851 -515.63851 -146.08209 162.06579 -3.9190872 -596.39297 -515.63851 0 342600 -515.63973 -515.63973 5.3262916 -2.4519071 5.369435 13.061347 -515.63973 0 342700 -515.63974 -515.63974 1.0460843 2.4502979 1.4107683 -0.72281336 -515.63974 0 342800 -515.63974 -515.63974 0.43892399 -0.23491163 0.92869568 0.62298792 -515.63974 0 342900 -515.63974 -515.63974 -0.087818869 -0.067256665 -0.065981601 -0.13021834 -515.63974 0 343000 -515.63974 -515.63974 6.2268035e-07 0.00023019289 -0.00014228176 -8.604309e-05 -515.63974 0 343100 -515.63974 -515.63974 2.0017627e-06 2.1867971e-06 1.870302e-06 1.9481889e-06 -515.63974 0 343187 -515.63974 -515.63974 -1.0445494e-07 -7.9278957e-08 -1.1538989e-08 -2.2254686e-07 -515.63974 0 Loop time of 0.748671 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 = -515.638508805 -515.639736814 -515.639736814 Force two-norm initial, final = 0.51016 2.02733e-10 Force max component initial, final = 0.471196 1.75849e-10 Final line search alpha, max atom move = 1 1.75849e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63876 | 0.63876 | 0.63876 | 0.0 | 85.32 Neigh | 0.024704 | 0.024704 | 0.024704 | 0.0 | 3.30 Comm | 0.021846 | 0.021846 | 0.021846 | 0.0 | 2.92 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.08 Other | | 0.06261 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24876 ave 24876 max 24876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24876 Ave neighs/atom = 214.448 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343187 -515.70437 -515.70437 -110.19765 25.776513 35.729322 -392.09878 -515.70437 0 343200 -515.70477 -515.70477 1.0242165 2.7682498 54.934542 -54.630142 -515.70477 0 343300 -515.70485 -515.70485 6.7993467 5.0017419 9.740686 5.6556123 -515.70485 0 343400 -515.70485 -515.70485 -1.7450523 -4.7160037 -4.9539354 4.4347823 -515.70485 0 343500 -515.70485 -515.70485 -0.19557739 -0.25921101 -0.082169501 -0.24535165 -515.70485 0 343600 -515.70485 -515.70485 0.010133296 -0.0014049999 0.0078231011 0.023981787 -515.70485 0 343700 -515.70485 -515.70485 1.4383943e-05 1.5337032e-05 1.3478296e-05 1.4336502e-05 -515.70485 0 343800 -515.70485 -515.70485 -1.0943429e-07 -1.1377288e-07 -1.3161604e-07 -8.2913957e-08 -515.70485 0 343837 -515.70485 -515.70485 4.9189138e-09 3.8356265e-09 7.1499995e-09 3.7711153e-09 -515.70485 0 Loop time of 0.712348 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 = -515.704367554 -515.704848721 -515.704848721 Force two-norm initial, final = 0.324923 1.10343e-11 Force max component initial, final = 0.309749 5.64778e-12 Final line search alpha, max atom move = 1 5.64778e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60687 | 0.60687 | 0.60687 | 0.0 | 85.19 Neigh | 0.025239 | 0.025239 | 0.025239 | 0.0 | 3.54 Comm | 0.020775 | 0.020775 | 0.020775 | 0.0 | 2.92 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.08 Other | | 0.0587 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 343837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343837 -515.72589 -515.72589 -77.092685 -129.38654 78.216143 -180.10765 -515.72589 0 343900 -515.72597 -515.72597 2.6969862 -6.5952146 -8.4578704 23.144044 -515.72597 0 344000 -515.72598 -515.72598 0.41589629 -2.110117 0.13894562 3.2188602 -515.72598 0 344100 -515.72598 -515.72598 0.18736349 0.27165126 0.16677986 0.12365934 -515.72598 0 344200 -515.72598 -515.72598 0.0038406505 -0.014230865 -0.02010487 0.045857686 -515.72598 0 344300 -515.72598 -515.72598 -0.00091005758 0.0021866353 -0.00085559887 -0.0040612092 -515.72598 0 344400 -515.72598 -515.72598 -3.7067432e-06 -1.1983224e-06 -8.9362108e-06 -9.8569633e-07 -515.72598 0 344494 -515.72598 -515.72598 -4.6670894e-09 7.2108316e-09 -2.1077705e-08 -1.3439483e-10 -515.72598 0 Loop time of 0.707185 on 1 procs for 657 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.725888952 -515.725977054 -515.725977054 Force two-norm initial, final = 0.189153 3.47246e-11 Force max component initial, final = 0.142269 1.66478e-11 Final line search alpha, max atom move = 1 1.66478e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6035 | 0.6035 | 0.6035 | 0.0 | 85.34 Neigh | 0.024529 | 0.024529 | 0.024529 | 0.0 | 3.47 Comm | 0.020755 | 0.020755 | 0.020755 | 0.0 | 2.93 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.08 Other | | 0.0577 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24904 ave 24904 max 24904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24904 Ave neighs/atom = 214.69 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344494 -515.70354 -515.70354 -44.00051 -278.99574 120.92651 26.067699 -515.70354 0 344500 -515.70359 -515.70359 -8.2224703 -9.7645097 -7.5351294 -7.3677719 -515.70359 0 344600 -515.7036 -515.7036 0.014248042 0.1172683 0.16324319 -0.23776736 -515.7036 0 344700 -515.7036 -515.7036 0.11801283 0.10597877 0.015523582 0.23253615 -515.7036 0 344800 -515.7036 -515.7036 0.31188386 0.25077662 0.39378395 0.29109102 -515.7036 0 344900 -515.7036 -515.7036 -0.020535513 -0.038881076 -0.014472706 -0.0082527561 -515.7036 0 344963 -515.7036 -515.7036 -3.2126099e-05 1.0636957e-05 -3.6432001e-06 -0.00010337205 -515.7036 0 Loop time of 0.495527 on 1 procs for 469 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 = -515.70354396 -515.703595625 -515.703595625 Force two-norm initial, final = 0.243044 3.21154e-07 Force max component initial, final = 0.22037 8.16469e-08 Final line search alpha, max atom move = 1 8.16469e-08 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43424 | 0.43424 | 0.43424 | 0.0 | 87.63 Neigh | 0.0053852 | 0.0053852 | 0.0053852 | 0.0 | 1.09 Comm | 0.013853 | 0.013853 | 0.013853 | 0.0 | 2.80 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.09 Other | | 0.04153 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24888 ave 24888 max 24888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24888 Ave neighs/atom = 214.552 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 : 344963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344963 -515.64169 -515.64169 -6.7897992 -398.28609 161.87445 216.04224 -515.64169 0 345000 -515.64199 -515.64199 -1.8992527 -1.9719817 -4.8782148 1.1524384 -515.64199 0 345100 -515.642 -515.642 1.8358322 3.0459964 1.9113079 0.55019223 -515.642 0 345200 -515.642 -515.642 -1.3506308 -2.1638389 -1.4311341 -0.4569194 -515.642 0 345300 -515.642 -515.642 0.41885384 0.14854082 0.47826781 0.62975291 -515.642 0 345400 -515.642 -515.642 0.016514857 0.022446031 0.016627544 0.010470994 -515.642 0 345500 -515.642 -515.642 1.6154974e-06 3.1903261e-05 -2.5347747e-06 -2.4521994e-05 -515.642 0 345571 -515.642 -515.642 9.4744717e-07 1.0154054e-06 5.2973823e-07 1.2971979e-06 -515.642 0 Loop time of 0.663492 on 1 procs for 608 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.641694615 -515.642003949 -515.642003949 Force two-norm initial, final = 0.388466 1.51743e-09 Force max component initial, final = 0.314587 1.02451e-09 Final line search alpha, max atom move = 1 1.02451e-09 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57378 | 0.57378 | 0.57378 | 0.0 | 86.48 Neigh | 0.013969 | 0.013969 | 0.013969 | 0.0 | 2.11 Comm | 0.01913 | 0.01913 | 0.01913 | 0.0 | 2.88 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.09 Other | | 0.05587 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4908 ave 4908 max 4908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24884 ave 24884 max 24884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24884 Ave neighs/atom = 214.517 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 : 345571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345571 -515.54798 -515.54798 34.751608 -471.76682 195.27357 380.74807 -515.54798 0 345600 -515.5487 -515.5487 -26.53558 -24.114258 -17.62972 -37.862762 -515.5487 0 345700 -515.54874 -515.54874 0.84660526 1.2778231 0.22159126 1.0404015 -515.54874 0 345800 -515.54874 -515.54874 -0.96567027 -1.0063235 -1.0223859 -0.8683014 -515.54874 0 345900 -515.54874 -515.54874 -0.017401613 -0.058401458 0.20296794 -0.19677132 -515.54874 0 346000 -515.54874 -515.54874 0.0033337011 -0.00021490522 -0.010224379 0.020440387 -515.54874 0 346055 -515.54874 -515.54874 -0.0016916698 0.0020213702 -0.0046572086 -0.0024391709 -515.54874 0 Loop time of 0.521668 on 1 procs for 484 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.547983851 -515.548737388 -515.548737388 Force two-norm initial, final = 0.518309 1.76489e-05 Force max component initial, final = 0.372631 3.6783e-06 Final line search alpha, max atom move = 1 3.6783e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44412 | 0.44412 | 0.44412 | 0.0 | 85.14 Neigh | 0.019713 | 0.019713 | 0.019713 | 0.0 | 3.78 Comm | 0.01512 | 0.01512 | 0.01512 | 0.0 | 2.90 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.08 Other | | 0.04217 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346055 -515.46133 -515.46133 147.88504 51.906363 -104.63574 496.3845 -515.46133 0 346100 -515.46217 -515.46217 -15.142112 -71.823828 -7.5335619 33.931052 -515.46217 0 346200 -515.4622 -515.4622 4.7225937 6.2766545 2.034079 5.8570477 -515.4622 0 346300 -515.4622 -515.4622 -0.9324457 -1.8223726 0.31791207 -1.2928765 -515.4622 0 346400 -515.4622 -515.4622 -1.1045353 -1.4827836 -1.2045573 -0.62626501 -515.4622 0 346472 -515.4622 -515.4622 0.018244205 0.015792221 -0.011942056 0.05088245 -515.4622 0 Loop time of 0.489177 on 1 procs for 417 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.461329562 -515.462202497 -515.462202497 Force two-norm initial, final = 0.422434 4.68634e-05 Force max component initial, final = 0.392097 4.01898e-05 Final line search alpha, max atom move = 1 4.01898e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41325 | 0.41325 | 0.41325 | 0.0 | 84.48 Neigh | 0.020488 | 0.020488 | 0.020488 | 0.0 | 4.19 Comm | 0.014378 | 0.014378 | 0.014378 | 0.0 | 2.94 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.08 Other | | 0.04056 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346472 -515.33145 -515.33145 99.456239 -466.26557 172.46323 592.17106 -515.33145 0 346500 -515.333 -515.333 -77.549934 -22.806814 -76.384354 -133.45864 -515.333 0 346600 -515.33313 -515.33313 6.5094388 3.0475741 7.9030954 8.5776468 -515.33313 0 346700 -515.33313 -515.33313 0.0082910498 -0.019982659 0.072255099 -0.02739929 -515.33313 0 346800 -515.33313 -515.33313 -0.021523884 -0.36169133 0.23822612 0.058893559 -515.33313 0 346900 -515.33313 -515.33313 -0.0017682402 0.034334757 0.00066211187 -0.04030159 -515.33313 0 347000 -515.33313 -515.33313 -7.5974664e-07 -3.2186179e-06 1.1476682e-06 -2.0829018e-07 -515.33313 0 347069 -515.33313 -515.33313 3.7207358e-07 4.5702021e-07 4.2206974e-07 2.371308e-07 -515.33313 0 Loop time of 0.708492 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.331451232 -515.333132556 -515.333132556 Force two-norm initial, final = 0.637483 5.59712e-10 Force max component initial, final = 0.467818 3.61176e-10 Final line search alpha, max atom move = 1 3.61176e-10 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58925 | 0.58925 | 0.58925 | 0.0 | 83.17 Neigh | 0.039202 | 0.039202 | 0.039202 | 0.0 | 5.53 Comm | 0.021176 | 0.021176 | 0.021176 | 0.0 | 2.99 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.08 Other | | 0.05819 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24854 ave 24854 max 24854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24854 Ave neighs/atom = 214.259 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347069 -515.19368 -515.19368 148.89261 -424.70984 179.91591 691.47178 -515.19368 0 347100 -515.19575 -515.19575 -5.6769513 -51.192893 29.718166 4.4438732 -515.19575 0 347200 -515.19587 -515.19587 12.942001 18.256539 9.9483268 10.621137 -515.19587 0 347300 -515.19588 -515.19588 0.80907379 -3.2186801 1.5799092 4.0659923 -515.19588 0 347400 -515.19588 -515.19588 0.0073519302 0.0039976002 0.039773775 -0.021715584 -515.19588 0 347500 -515.19588 -515.19588 1.725854e-05 0.00011873013 -0.00010115068 3.4196167e-05 -515.19588 0 347600 -515.19588 -515.19588 -1.0267358e-07 -9.759284e-07 5.640428e-07 1.0386486e-07 -515.19588 0 347654 -515.19588 -515.19588 -1.2032329e-08 -1.6285826e-08 -2.0829253e-08 1.0180943e-09 -515.19588 0 Loop time of 0.664223 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 = -515.193684544 -515.195879097 -515.195879097 Force two-norm initial, final = 0.68725 2.22474e-11 Force max component initial, final = 0.546336 1.64588e-11 Final line search alpha, max atom move = 1 1.64588e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54919 | 0.54919 | 0.54919 | 0.0 | 82.68 Neigh | 0.04205 | 0.04205 | 0.04205 | 0.0 | 6.33 Comm | 0.019964 | 0.019964 | 0.019964 | 0.0 | 3.01 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.08 Other | | 0.05237 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24846 ave 24846 max 24846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24846 Ave neighs/atom = 214.19 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347654 -515.05909 -515.05909 196.76267 -337.24998 174.62368 752.91431 -515.05909 0 347700 -515.06153 -515.06153 9.1631426 15.887183 36.278425 -24.67618 -515.06153 0 347800 -515.06159 -515.06159 -4.26904 -8.5192183 7.4419064 -11.729808 -515.06159 0 347900 -515.0616 -515.0616 1.1610637 -5.0388309 -4.3943606 12.916383 -515.0616 0 348000 -515.0616 -515.0616 -0.040049646 -5.4276844 -2.5419198 7.8494553 -515.0616 0 348100 -515.0616 -515.0616 -1.1954292 -0.2127807 -1.787967 -1.5855398 -515.0616 0 348200 -515.0616 -515.0616 -0.0061885421 -0.0070245727 -0.011066103 -0.00047495107 -515.0616 0 348300 -515.0616 -515.0616 -0.0070980136 -0.01009683 0.002228838 -0.013426049 -515.0616 0 348400 -515.0616 -515.0616 1.6932464e-06 1.8561476e-05 -1.5117223e-05 1.6354864e-06 -515.0616 0 348439 -515.0616 -515.0616 -2.6399312e-10 1.5457806e-08 1.2331455e-08 -2.858124e-08 -515.0616 0 Loop time of 0.858073 on 1 procs for 785 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.059093947 -515.06160253 -515.06160253 Force two-norm initial, final = 0.698361 6.43388e-11 Force max component initial, final = 0.594991 2.25845e-11 Final line search alpha, max atom move = 1 2.25845e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7292 | 0.7292 | 0.7292 | 0.0 | 84.98 Neigh | 0.03351 | 0.03351 | 0.03351 | 0.0 | 3.91 Comm | 0.02519 | 0.02519 | 0.02519 | 0.0 | 2.94 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.08 Other | | 0.06928 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24834 ave 24834 max 24834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24834 Ave neighs/atom = 214.086 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348439 -514.9376 -514.9376 231.16053 -225.97016 157.16004 762.2917 -514.9376 0 348500 -514.94003 -514.94003 -31.931328 2.1403508 -22.549512 -75.384823 -514.94003 0 348600 -514.9401 -514.9401 2.8506298 0.32232898 -0.3437146 8.5732751 -514.9401 0 348700 -514.94011 -514.94011 -1.2956889 -2.4365616 -0.54864084 -0.90186417 -514.94011 0 348800 -514.94011 -514.94011 -0.7689464 0.27561823 -0.084940985 -2.4975164 -514.94011 0 348900 -514.94011 -514.94011 0.078681846 0.092065908 0.10535181 0.038627817 -514.94011 0 349000 -514.94011 -514.94011 -0.0053584545 0.00098999439 -0.020104046 0.003038688 -514.94011 0 349100 -514.94011 -514.94011 0.034906877 0.021320626 0.055993497 0.027406508 -514.94011 0 349200 -514.94011 -514.94011 -9.191933e-05 0.00065797998 -0.00078774186 -0.00014599611 -514.94011 0 349255 -514.94011 -514.94011 8.6743352e-07 -2.0356417e-06 4.1475718e-06 4.9037042e-07 -514.94011 0 Loop time of 0.923061 on 1 procs for 816 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.937603313 -514.94010554 -514.94010554 Force two-norm initial, final = 0.671219 4.22453e-09 Force max component initial, final = 0.602547 3.27922e-09 Final line search alpha, max atom move = 1 3.27922e-09 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77465 | 0.77465 | 0.77465 | 0.0 | 83.92 Neigh | 0.047192 | 0.047192 | 0.047192 | 0.0 | 5.11 Comm | 0.027043 | 0.027043 | 0.027043 | 0.0 | 2.93 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.08 Other | | 0.07325 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349255 -514.83673 -514.83673 241.42637 -118.70087 129.54783 713.43215 -514.83673 0 349300 -514.83872 -514.83872 -41.049975 -53.96694 -21.766252 -47.416733 -514.83872 0 349400 -514.83886 -514.83886 -4.028885 2.5811434 4.4199585 -19.087757 -514.83886 0 349500 -514.83886 -514.83886 0.093342123 -0.77071378 0.37917255 0.67156759 -514.83886 0 349600 -514.83886 -514.83886 0.037536574 -0.0019331085 0.0073352448 0.10720759 -514.83886 0 349700 -514.83886 -514.83886 -0.00016729338 -0.00014063009 -0.00019508535 -0.00016616472 -514.83886 0 349781 -514.83886 -514.83886 6.771024e-06 -2.057052e-06 2.3095002e-06 2.0060624e-05 -514.83886 0 Loop time of 0.591346 on 1 procs for 526 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.836726352 -514.83886147 -514.83886147 Force two-norm initial, final = 0.607337 1.60877e-08 Force max component initial, final = 0.564085 1.58608e-08 Final line search alpha, max atom move = 1 1.58608e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49162 | 0.49162 | 0.49162 | 0.0 | 83.14 Neigh | 0.03516 | 0.03516 | 0.03516 | 0.0 | 5.95 Comm | 0.017663 | 0.017663 | 0.017663 | 0.0 | 2.99 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.08 Other | | 0.04631 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349781 -514.76131 -514.76131 218.78538 -46.508597 95.467727 607.39702 -514.76131 0 349800 -514.76255 -514.76255 -40.899383 -30.148654 -31.264114 -61.285382 -514.76255 0 349900 -514.76279 -514.76279 -5.9329409 -3.6830501 -6.3301608 -7.7856118 -514.76279 0 350000 -514.76279 -514.76279 1.4161366 0.83930641 1.3439566 2.0651468 -514.76279 0 350100 -514.76279 -514.76279 -0.5306655 -1.6861111 -0.31186936 0.40598394 -514.76279 0 350200 -514.76279 -514.76279 0.47300457 0.091996971 0.67266099 0.65435575 -514.76279 0 350300 -514.76279 -514.76279 -0.0060408463 0.0017408185 0.012490741 -0.032354098 -514.76279 0 350400 -514.76279 -514.76279 -1.1625757e-05 -6.4118355e-06 -3.1863361e-05 3.3979268e-06 -514.76279 0 350500 -514.76279 -514.76279 -4.6566474e-08 4.8207892e-07 -8.2910767e-07 2.0732933e-07 -514.76279 0 350600 -514.76279 -514.76279 1.6221238e-09 4.1339097e-09 2.801845e-09 -2.0693834e-09 -514.76279 0 350648 -514.76279 -514.76279 3.8135547e-09 1.5832276e-08 3.2372498e-09 -7.6288615e-09 -514.76279 0 Loop time of 0.933822 on 1 procs for 867 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.761306473 -514.762787658 -514.762787658 Force two-norm initial, final = 0.507459 1.47079e-11 Force max component initial, final = 0.480389 1.2525e-11 Final line search alpha, max atom move = 1 1.2525e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80887 | 0.80887 | 0.80887 | 0.0 | 86.62 Neigh | 0.022588 | 0.022588 | 0.022588 | 0.0 | 2.42 Comm | 0.026582 | 0.026582 | 0.026582 | 0.0 | 2.85 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.09 Other | | 0.0748 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24808 ave 24808 max 24808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24808 Ave neighs/atom = 213.862 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350648 -514.71382 -514.71382 167.9215 -10.575152 59.35125 454.98839 -514.71382 0 350700 -514.71452 -514.71452 3.863486 41.491799 -29.934642 0.033300402 -514.71452 0 350800 -514.71458 -514.71458 -0.29352652 -2.378628 0.27745196 1.2205965 -514.71458 0 350900 -514.71458 -514.71458 -0.25036041 -0.16656895 -0.41093292 -0.17357935 -514.71458 0 351000 -514.71458 -514.71458 -0.023774628 0.015351395 -0.069422324 -0.017252954 -514.71458 0 351024 -514.71458 -514.71458 -0.017217236 -0.025681479 -0.0089898614 -0.016980368 -514.71458 0 Loop time of 0.422883 on 1 procs for 376 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.713823117 -514.714576757 -514.714576757 Force two-norm initial, final = 0.374945 2.87545e-05 Force max component initial, final = 0.359946 2.03208e-05 Final line search alpha, max atom move = 1 2.03208e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35172 | 0.35172 | 0.35172 | 0.0 | 83.17 Neigh | 0.025277 | 0.025277 | 0.025277 | 0.0 | 5.98 Comm | 0.01256 | 0.01256 | 0.01256 | 0.0 | 2.97 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.03 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.08 Other | | 0.03289 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351024 -514.69503 -514.69503 102.23684 7.661682 25.350382 273.69845 -514.69503 0 351100 -514.69524 -514.69524 14.727872 32.365884 2.9691536 8.8485786 -514.69524 0 351200 -514.69524 -514.69524 0.49704517 0.020948695 0.2979672 1.1722196 -514.69524 0 351300 -514.69524 -514.69524 -0.6601826 -1.5221405 0.040652083 -0.49905934 -514.69524 0 351400 -514.69524 -514.69524 -0.18377148 -0.19372157 -0.2020763 -0.15551657 -514.69524 0 351500 -514.69524 -514.69524 -0.00047440125 0.065196825 0.01052511 -0.077145139 -514.69524 0 351541 -514.69524 -514.69524 0.00627532 0.037369407 -0.0078199339 -0.010723514 -514.69524 0 Loop time of 0.56649 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 = -514.695026567 -514.695238518 -514.695238518 Force two-norm initial, final = 0.221773 3.15436e-05 Force max component initial, final = 0.21657 2.95725e-05 Final line search alpha, max atom move = 1 2.95725e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49156 | 0.49156 | 0.49156 | 0.0 | 86.77 Neigh | 0.011638 | 0.011638 | 0.011638 | 0.0 | 2.05 Comm | 0.016092 | 0.016092 | 0.016092 | 0.0 | 2.84 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.09 Other | | 0.0466 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24771 ave 24771 max 24771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24771 Ave neighs/atom = 213.543 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 : 351541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351541 -514.70473 -514.70473 31.040884 21.461943 -5.5394903 77.200199 -514.70473 0 351600 -514.70475 -514.70475 1.3626804 -1.4732383 4.5054534 1.0558261 -514.70475 0 351700 -514.70476 -514.70476 1.1692306 1.3618454 -0.27444609 2.4202924 -514.70476 0 351800 -514.70476 -514.70476 0.10584084 0.043516592 0.09160521 0.18240072 -514.70476 0 351900 -514.70476 -514.70476 1.3599098 1.5247491 1.7603452 0.79463506 -514.70476 0 351969 -514.70476 -514.70476 0.04861547 0.044258916 0.050061936 0.051525559 -514.70476 0 Loop time of 0.471802 on 1 procs for 428 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.704725468 -514.70475538 -514.70475538 Force two-norm initial, final = 0.0683951 8.50795e-05 Force max component initial, final = 0.0610934 4.07751e-05 Final line search alpha, max atom move = 1 4.07751e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41317 | 0.41317 | 0.41317 | 0.0 | 87.57 Neigh | 0.0068932 | 0.0068932 | 0.0068932 | 0.0 | 1.46 Comm | 0.01296 | 0.01296 | 0.01296 | 0.0 | 2.75 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.08 Other | | 0.03829 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 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 : 351969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351969 -514.74228 -514.74228 -48.135795 21.939743 -37.644046 -128.70308 -514.74228 0 352000 -514.74253 -514.74253 0.29053666 7.2542777 0.55136778 -6.9340355 -514.74253 0 352100 -514.74255 -514.74255 -1.7699575 -1.4825428 -3.767927 -0.059402689 -514.74255 0 352200 -514.74255 -514.74255 -2.4977301 -0.38215576 -3.5634193 -3.5476151 -514.74255 0 352300 -514.74255 -514.74255 -0.9324667 -0.087199761 -1.2283843 -1.481816 -514.74255 0 352400 -514.74255 -514.74255 0.19823249 0.20655869 0.078679203 0.30945957 -514.74255 0 352500 -514.74255 -514.74255 -0.049565048 -0.052209355 -0.030584515 -0.065901274 -514.74255 0 352556 -514.74255 -514.74255 -0.0012981752 -0.00036390257 -0.0010269925 -0.0025036306 -514.74255 0 Loop time of 0.657633 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.742283329 -514.74254828 -514.74254828 Force two-norm initial, final = 0.130103 2.97629e-06 Force max component initial, final = 0.101853 1.98129e-06 Final line search alpha, max atom move = 1 1.98129e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57003 | 0.57003 | 0.57003 | 0.0 | 86.68 Neigh | 0.015306 | 0.015306 | 0.015306 | 0.0 | 2.33 Comm | 0.018273 | 0.018273 | 0.018273 | 0.0 | 2.78 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.08 Other | | 0.05338 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24774 ave 24774 max 24774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24774 Ave neighs/atom = 213.569 Neighbor list builds = 33 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 : 352556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352556 -514.8066 -514.8066 -124.04158 27.340814 -71.120346 -328.34522 -514.8066 0 352600 -514.80741 -514.80741 48.188377 56.369687 72.419588 15.775857 -514.80741 0 352700 -514.80745 -514.80745 2.7739878 1.0302537 4.2883856 3.003324 -514.80745 0 352800 -514.80745 -514.80745 0.024154764 0.21909617 0.29021929 -0.43685117 -514.80745 0 352900 -514.80745 -514.80745 0.32677041 -0.2371104 0.37358039 0.84384123 -514.80745 0 353000 -514.80745 -514.80745 -0.0026337085 -0.013223934 -0.0056540009 0.01097681 -514.80745 0 353030 -514.80745 -514.80745 -0.0050981946 -0.017374148 -0.00026238039 0.0023419443 -514.80745 0 Loop time of 0.550537 on 1 procs for 474 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.806596299 -514.807448454 -514.807448454 Force two-norm initial, final = 0.293311 2.18991e-05 Force max component initial, final = 0.259822 1.3746e-05 Final line search alpha, max atom move = 1 1.3746e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46272 | 0.46272 | 0.46272 | 0.0 | 84.05 Neigh | 0.027621 | 0.027621 | 0.027621 | 0.0 | 5.02 Comm | 0.016187 | 0.016187 | 0.016187 | 0.0 | 2.94 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.08 Other | | 0.04347 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353030 -514.89571 -514.89571 -178.77166 66.028835 -103.11237 -499.23146 -514.89571 0 353100 -514.89722 -514.89722 -0.54608859 27.230354 10.650246 -39.518865 -514.89722 0 353200 -514.89728 -514.89728 -4.0534585 -15.147866 -0.86384512 3.8513357 -514.89728 0 353300 -514.89728 -514.89728 3.2552348 2.8868777 5.6950316 1.1837951 -514.89728 0 353400 -514.89728 -514.89728 -0.42859824 -0.46357993 -0.65205127 -0.17016353 -514.89728 0 353500 -514.89728 -514.89728 0.14364375 -0.37777677 1.0164654 -0.2077574 -514.89728 0 353576 -514.89728 -514.89728 0.0083561074 0.0061196757 0.0092771409 0.0096715057 -514.89728 0 Loop time of 0.64856 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.895706337 -514.897282183 -514.897282183 Force two-norm initial, final = 0.437897 1.48853e-05 Force max component initial, final = 0.394975 7.65177e-06 Final line search alpha, max atom move = 1 7.65177e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52164 | 0.52164 | 0.52164 | 0.0 | 80.43 Neigh | 0.058245 | 0.058245 | 0.058245 | 0.0 | 8.98 Comm | 0.019853 | 0.019853 | 0.019853 | 0.0 | 3.06 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.07 Other | | 0.04825 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24803 ave 24803 max 24803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24803 Ave neighs/atom = 213.819 Neighbor list builds = 112 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353576 -515.00608 -515.00608 -203.93267 143.22426 -130.6449 -624.37738 -515.00608 0 353600 -515.00797 -515.00797 129.71352 139.59419 90.189305 159.35707 -515.00797 0 353700 -515.00824 -515.00824 -0.68911328 -9.5624501 9.8234803 -2.3283701 -515.00824 0 353800 -515.00825 -515.00825 -0.053018185 0.021799559 -0.29421725 0.11336313 -515.00825 0 353900 -515.00825 -515.00825 -0.017498186 0.11277892 -0.16094766 -0.0043258187 -515.00825 0 353916 -515.00825 -515.00825 0.041017101 0.037544846 0.017661196 0.06784526 -515.00825 0 Loop time of 0.419417 on 1 procs for 340 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.006075439 -515.008248151 -515.008248151 Force two-norm initial, final = 0.551082 8.59126e-05 Force max component initial, final = 0.493866 5.36654e-05 Final line search alpha, max atom move = 1 5.36654e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34158 | 0.34158 | 0.34158 | 0.0 | 81.44 Neigh | 0.032359 | 0.032359 | 0.032359 | 0.0 | 7.72 Comm | 0.01284 | 0.01284 | 0.01284 | 0.0 | 3.06 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.08 Other | | 0.03223 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24815 ave 24815 max 24815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24815 Ave neighs/atom = 213.922 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353916 -515.1318 -515.1318 -204.45459 235.37579 -151.25441 -697.48515 -515.1318 0 354000 -515.1342 -515.1342 8.0913779 -62.497508 25.015277 61.756365 -515.1342 0 354100 -515.13427 -515.13427 -2.4823226 9.1145921 -5.0353289 -11.526231 -515.13427 0 354200 -515.13427 -515.13427 -3.1108912 -4.0851721 -2.4948334 -2.7526681 -515.13427 0 354300 -515.13427 -515.13427 -0.54083398 -0.31028395 -0.13101649 -1.1812015 -515.13427 0 354400 -515.13427 -515.13427 -0.1616006 -0.47861231 -0.57788211 0.57169262 -515.13427 0 354500 -515.13427 -515.13427 0.19123088 0.088360382 0.16191538 0.32341689 -515.13427 0 354600 -515.13427 -515.13427 -0.16732972 -0.14087291 -0.057276459 -0.30383979 -515.13427 0 354700 -515.13427 -515.13427 0.00092645766 0.0013098148 0.0011378732 0.00033168497 -515.13427 0 354800 -515.13427 -515.13427 -7.4250878e-07 2.6356922e-06 1.7132493e-07 -5.0345434e-06 -515.13427 0 354894 -515.13427 -515.13427 1.6744026e-09 -1.4062346e-09 2.6815379e-09 3.7479044e-09 -515.13427 0 Loop time of 1.20159 on 1 procs for 978 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.131803033 -515.134274962 -515.134274962 Force two-norm initial, final = 0.628512 5.57454e-12 Force max component initial, final = 0.551546 2.96389e-12 Final line search alpha, max atom move = 1 2.96389e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0044 | 1.0044 | 1.0044 | 0.0 | 83.59 Neigh | 0.064409 | 0.064409 | 0.064409 | 0.0 | 5.36 Comm | 0.035358 | 0.035358 | 0.035358 | 0.0 | 2.94 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.08 Other | | 0.09624 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24842 ave 24842 max 24842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24842 Ave neighs/atom = 214.155 Neighbor list builds = 118 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354894 -515.26453 -515.26453 -186.99926 322.02456 -163.54279 -719.47954 -515.26453 0 354900 -515.26606 -515.26606 -20.356255 -5.0381036 -135.99358 79.962915 -515.26606 0 355000 -515.26694 -515.26694 0.73794873 -14.575074 8.4548009 8.3341195 -515.26694 0 355100 -515.26695 -515.26695 -1.5178306 0.69202107 -0.77116309 -4.4743497 -515.26695 0 355200 -515.26695 -515.26695 -0.64020015 0.64018084 -0.58460812 -1.9761732 -515.26695 0 355300 -515.26695 -515.26695 -0.033385886 -0.017876841 -0.082101434 -0.00017938301 -515.26695 0 355374 -515.26695 -515.26695 -0.00073674481 0.0012879318 -0.0078611227 0.0043629565 -515.26695 0 Loop time of 0.563747 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.264528223 -515.266952392 -515.266952392 Force two-norm initial, final = 0.668348 7.43841e-06 Force max component initial, final = 0.568793 6.21374e-06 Final line search alpha, max atom move = 1 6.21374e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47129 | 0.47129 | 0.47129 | 0.0 | 83.60 Neigh | 0.031301 | 0.031301 | 0.031301 | 0.0 | 5.55 Comm | 0.01641 | 0.01641 | 0.01641 | 0.0 | 2.91 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.08 Other | | 0.0442 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24882 ave 24882 max 24882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24882 Ave neighs/atom = 214.5 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355374 -515.39404 -515.39404 -157.34649 384.81398 -166.57845 -690.27501 -515.39404 0 355400 -515.39578 -515.39578 -141.94172 -49.794054 -165.11649 -210.91461 -515.39578 0 355500 -515.39609 -515.39609 -13.453811 10.214292 -26.005973 -24.56975 -515.39609 0 355600 -515.3961 -515.3961 -1.0788194 -1.1386929 -0.81129365 -1.2864716 -515.3961 0 355700 -515.3961 -515.3961 -0.25290585 -0.09524923 -0.37995519 -0.28351312 -515.3961 0 355800 -515.3961 -515.3961 0.064373884 0.090582249 0.047272426 0.055266977 -515.3961 0 355900 -515.3961 -515.3961 3.4728086e-05 4.2769107e-05 1.2956693e-05 4.8458457e-05 -515.3961 0 356000 -515.3961 -515.3961 2.7941593e-07 2.5597993e-07 3.8707478e-07 1.9519309e-07 -515.3961 0 356079 -515.3961 -515.3961 -7.0312706e-09 3.9363805e-09 -1.7140027e-08 -7.8901652e-09 -515.3961 0 Loop time of 0.80062 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.39404001 -515.396102643 -515.396102643 Force two-norm initial, final = 0.66567 2.04152e-11 Force max component initial, final = 0.54558 1.35459e-11 Final line search alpha, max atom move = 1 1.35459e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66752 | 0.66752 | 0.66752 | 0.0 | 83.38 Neigh | 0.048152 | 0.048152 | 0.048152 | 0.0 | 6.01 Comm | 0.023511 | 0.023511 | 0.023511 | 0.0 | 2.94 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.08 Other | | 0.06063 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24887 ave 24887 max 24887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24887 Ave neighs/atom = 214.543 Neighbor list builds = 98 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356079 -515.50919 -515.50919 -119.70127 408.39311 -157.89757 -609.59936 -515.50919 0 356100 -515.51049 -515.51049 -2.1548197 39.80908 -9.7359249 -36.537614 -515.51049 0 356200 -515.51068 -515.51068 0.47027941 0.62620841 0.32846689 0.45616292 -515.51068 0 356300 -515.51068 -515.51068 0.42701889 0.5212528 -0.10293798 0.86274183 -515.51068 0 356400 -515.51068 -515.51068 -0.030414169 -0.30553201 -0.10721697 0.32150647 -515.51068 0 356500 -515.51068 -515.51068 -0.5876176 -0.29894768 -0.97979281 -0.48411232 -515.51068 0 356600 -515.51068 -515.51068 -0.024269455 -0.087838572 -0.019079606 0.034109813 -515.51068 0 356700 -515.51068 -515.51068 0.00041682119 -0.0010163013 -0.00063057461 0.0028973395 -515.51068 0 356800 -515.51068 -515.51068 1.0643354e-06 -5.6097323e-05 9.1154409e-05 -3.186408e-05 -515.51068 0 356840 -515.51068 -515.51068 -1.0160523e-05 -6.1784908e-07 -1.1705051e-05 -1.8158669e-05 -515.51068 0 Loop time of 0.840049 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.509194906 -515.51068243 -515.51068243 Force two-norm initial, final = 0.614191 1.80189e-08 Force max component initial, final = 0.481727 1.43514e-08 Final line search alpha, max atom move = 1 1.43514e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72884 | 0.72884 | 0.72884 | 0.0 | 86.76 Neigh | 0.02041 | 0.02041 | 0.02041 | 0.0 | 2.43 Comm | 0.023184 | 0.023184 | 0.023184 | 0.0 | 2.76 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.08 Other | | 0.06679 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24890 ave 24890 max 24890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24890 Ave neighs/atom = 214.569 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 : 356840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356840 -515.5991 -515.5991 -79.757754 381.34121 -137.43707 -483.17741 -515.5991 0 356900 -515.59992 -515.59992 5.4059203 10.399203 30.70289 -24.884332 -515.59992 0 357000 -515.59995 -515.59995 -3.4399173 2.1637384 -3.7049624 -8.7785279 -515.59995 0 357100 -515.59995 -515.59995 -0.14132559 0.8613128 -2.3085779 1.0232883 -515.59995 0 357200 -515.59996 -515.59996 0.77258852 0.39203136 1.096735 0.82899917 -515.59996 0 357300 -515.59996 -515.59996 -0.03878313 -0.072456478 0.1007253 -0.14461821 -515.59996 0 357400 -515.59996 -515.59996 -0.0011015386 0.0032444636 -0.0054618576 -0.0010872218 -515.59996 0 357500 -515.59996 -515.59996 3.6457715e-05 -1.8355989e-05 -5.9785462e-06 0.00013370768 -515.59996 0 357575 -515.59996 -515.59996 1.3852248e-06 3.4748388e-06 -5.8107154e-06 6.491551e-06 -515.59996 0 Loop time of 0.827028 on 1 procs for 735 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.59910039 -515.599955118 -515.599955118 Force two-norm initial, final = 0.512247 8.13666e-09 Force max component initial, final = 0.381771 5.12975e-09 Final line search alpha, max atom move = 1 5.12975e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70975 | 0.70975 | 0.70975 | 0.0 | 85.82 Neigh | 0.02833 | 0.02833 | 0.02833 | 0.0 | 3.43 Comm | 0.0231 | 0.0231 | 0.0231 | 0.0 | 2.79 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.08 Other | | 0.06504 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24884 ave 24884 max 24884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24884 Ave neighs/atom = 214.517 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357575 -515.6545 -515.6545 -45.386048 297.19119 -110.85405 -322.49529 -515.6545 0 357600 -515.65479 -515.65479 11.967787 -5.5251381 27.272592 14.155908 -515.65479 0 357700 -515.65483 -515.65483 0.21408112 8.0892921 -27.929934 20.482885 -515.65483 0 357800 -515.65483 -515.65483 0.1466962 0.079249565 0.40890527 -0.048066234 -515.65483 0 357900 -515.65483 -515.65483 0.021304747 0.015237822 0.037914244 0.010762176 -515.65483 0 358000 -515.65483 -515.65483 7.8018639e-06 8.502289e-06 8.1607942e-06 6.7425085e-06 -515.65483 0 358100 -515.65483 -515.65483 8.7729413e-08 1.5341122e-07 7.9911252e-08 2.9865773e-08 -515.65483 0 358130 -515.65483 -515.65483 3.1635159e-08 5.2400463e-08 2.8717898e-08 1.3787117e-08 -515.65483 0 Loop time of 0.621552 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.654501134 -515.654833688 -515.654833688 Force two-norm initial, final = 0.364117 5.04902e-11 Force max component initial, final = 0.254789 4.13904e-11 Final line search alpha, max atom move = 1 4.13904e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52567 | 0.52567 | 0.52567 | 0.0 | 84.57 Neigh | 0.029121 | 0.029121 | 0.029121 | 0.0 | 4.69 Comm | 0.017726 | 0.017726 | 0.017726 | 0.0 | 2.85 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.08 Other | | 0.04842 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24871 ave 24871 max 24871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24871 Ave neighs/atom = 214.405 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358130 -515.66901 -515.66901 -17.365228 166.46969 -80.108625 -138.45675 -515.66901 0 358200 -515.66905 -515.66905 -2.0789838 1.539459 -8.9555991 1.1791888 -515.66905 0 358300 -515.66906 -515.66906 2.5275643 1.1621286 2.7162669 3.7042974 -515.66906 0 358400 -515.66906 -515.66906 -1.1115641 1.7365771 -2.3668811 -2.7043881 -515.66906 0 358500 -515.66906 -515.66906 -0.055961282 -0.38709238 -0.18146103 0.40066956 -515.66906 0 358600 -515.66906 -515.66906 0.022788943 0.089460418 -0.088053733 0.066960145 -515.66906 0 358700 -515.66906 -515.66906 0.0020635579 -0.00041135445 0.0032851386 0.0033168895 -515.66906 0 358800 -515.66906 -515.66906 1.335022e-05 2.0859613e-05 1.0964871e-05 8.2261747e-06 -515.66906 0 358900 -515.66906 -515.66906 5.4412438e-07 -3.5729353e-08 1.0887537e-06 5.7934879e-07 -515.66906 0 358955 -515.66906 -515.66906 1.2423664e-09 -1.1624015e-08 1.0186148e-08 5.1649665e-09 -515.66906 0 Loop time of 0.953752 on 1 procs for 825 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.669008319 -515.669057363 -515.669057363 Force two-norm initial, final = 0.183663 1.35394e-11 Force max component initial, final = 0.131513 9.18218e-12 Final line search alpha, max atom move = 1 9.18218e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84001 | 0.84001 | 0.84001 | 0.0 | 88.07 Neigh | 0.0072658 | 0.0072658 | 0.0072658 | 0.0 | 0.76 Comm | 0.025889 | 0.025889 | 0.025889 | 0.0 | 2.71 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.08 Other | | 0.07964 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24870 ave 24870 max 24870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24870 Ave neighs/atom = 214.397 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358955 -515.63986 -515.63986 8.2387608 10.903813 -45.430978 59.243447 -515.63986 0 359000 -515.63994 -515.63994 1.1456247 1.3458913 1.3262373 0.76474557 -515.63994 0 359100 -515.63994 -515.63994 0.10102539 -0.126136 -0.11322559 0.54243777 -515.63994 0 359200 -515.63994 -515.63994 -0.002847586 0.00051253029 0.0036194538 -0.012674742 -515.63994 0 359300 -515.63994 -515.63994 -0.00041961398 -0.0040910621 0.0010448715 0.0017873486 -515.63994 0 359400 -515.63994 -515.63994 8.6538647e-09 -5.6645122e-08 1.5639932e-07 -7.3792604e-08 -515.63994 0 359477 -515.63994 -515.63994 -6.5356303e-09 -4.1235978e-09 -1.8828758e-08 3.3454649e-09 -515.63994 0 Loop time of 0.570954 on 1 procs for 522 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.639857731 -515.639939482 -515.639939482 Force two-norm initial, final = 0.0769187 1.99208e-11 Force max component initial, final = 0.0468023 1.48751e-11 Final line search alpha, max atom move = 1 1.48751e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50368 | 0.50368 | 0.50368 | 0.0 | 88.22 Neigh | 0.0055354 | 0.0055354 | 0.0055354 | 0.0 | 0.97 Comm | 0.015291 | 0.015291 | 0.015291 | 0.0 | 2.68 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.08 Other | | 0.04589 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24861 ave 24861 max 24861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24861 Ave neighs/atom = 214.319 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359477 -515.56826 -515.56826 34.666658 -145.24088 -8.8278866 258.06874 -515.56826 0 359500 -515.56867 -515.56867 2.6906115 9.1775641 21.326922 -22.432652 -515.56867 0 359600 -515.5687 -515.5687 -0.85750116 -1.3305201 0.24186839 -1.4838518 -515.5687 0 359700 -515.5687 -515.5687 -2.486707 -0.6672402 -4.8213034 -1.9715774 -515.5687 0 359800 -515.5687 -515.5687 -0.66842149 -0.50115498 0.26721925 -1.7713287 -515.5687 0 359900 -515.5687 -515.5687 0.016383699 -0.027511605 0.09120168 -0.014538977 -515.5687 0 360000 -515.5687 -515.5687 3.7675268e-06 7.6561106e-06 9.9377204e-06 -6.2912507e-06 -515.5687 0 360100 -515.5687 -515.5687 2.5023946e-08 4.0656242e-08 3.4676825e-08 -2.6122754e-10 -515.5687 0 360200 -515.5687 -515.5687 -1.2481701e-09 -1.666714e-08 4.2263192e-09 8.6963111e-09 -515.5687 0 360202 -515.5687 -515.5687 -3.775198e-08 -2.4410562e-08 -4.8866251e-08 -3.9979126e-08 -515.5687 0 Loop time of 0.851645 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 = -515.568255172 -515.568703558 -515.568703558 Force two-norm initial, final = 0.255735 5.4735e-11 Force max component initial, final = 0.203877 3.86058e-11 Final line search alpha, max atom move = 1 3.86058e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74034 | 0.74034 | 0.74034 | 0.0 | 86.93 Neigh | 0.016448 | 0.016448 | 0.016448 | 0.0 | 1.93 Comm | 0.023491 | 0.023491 | 0.023491 | 0.0 | 2.76 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.08 Other | | 0.07046 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24840 ave 24840 max 24840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24840 Ave neighs/atom = 214.138 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 : 360202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360202 -515.45924 -515.45924 63.92982 -278.72415 26.767972 443.74564 -515.45924 0 360300 -515.46034 -515.46034 5.5781673 6.0529847 10.386734 0.29478317 -515.46034 0 360400 -515.46034 -515.46034 -0.83293132 0.22212101 -2.0860546 -0.63486038 -515.46034 0 360500 -515.46034 -515.46034 -0.053785927 -0.081170575 -0.063500345 -0.016686861 -515.46034 0 360600 -515.46034 -515.46034 0.028812246 0.026646395 0.04352967 0.016260674 -515.46034 0 360700 -515.46034 -515.46034 0.00040833359 0.00033474022 0.00073586299 0.00015439755 -515.46034 0 360800 -515.46034 -515.46034 1.4173526e-08 -2.2443145e-07 4.7722139e-07 -2.1026936e-07 -515.46034 0 360882 -515.46034 -515.46034 9.9813415e-08 4.6879127e-08 1.7979895e-07 7.2762171e-08 -515.46034 0 Loop time of 0.767165 on 1 procs for 680 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.45924471 -515.46034075 -515.46034075 Force two-norm initial, final = 0.442265 1.60374e-10 Force max component initial, final = 0.35058 1.42054e-10 Final line search alpha, max atom move = 1 1.42054e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65972 | 0.65972 | 0.65972 | 0.0 | 85.99 Neigh | 0.023877 | 0.023877 | 0.023877 | 0.0 | 3.11 Comm | 0.021362 | 0.021362 | 0.021362 | 0.0 | 2.78 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.08 Other | | 0.06151 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 214.207 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360882 -515.32112 -515.32112 99.178372 -368.42642 59.440234 606.5213 -515.32112 0 360900 -515.32284 -515.32284 161.08427 119.88057 228.06006 135.31217 -515.32284 0 361000 -515.32304 -515.32304 -1.109692 2.3534378 -4.648933 -1.0335807 -515.32304 0 361100 -515.32304 -515.32304 -1.5234969 -2.4856862 -0.99586392 -1.0889405 -515.32304 0 361200 -515.32304 -515.32304 0.035066765 -0.023796254 -0.070179132 0.19917568 -515.32304 0 361300 -515.32304 -515.32304 4.4056953e-05 3.7236814e-05 9.4911011e-05 2.3033822e-08 -515.32304 0 361344 -515.32304 -515.32304 2.1881273e-06 -3.0150513e-05 -1.3287861e-05 5.0002757e-05 -515.32304 0 Loop time of 0.549464 on 1 procs for 462 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.321123605 -515.323042272 -515.323042272 Force two-norm initial, final = 0.596408 5.10875e-08 Force max component initial, final = 0.479223 3.9503e-08 Final line search alpha, max atom move = 1 3.9503e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46907 | 0.46907 | 0.46907 | 0.0 | 85.37 Neigh | 0.018914 | 0.018914 | 0.018914 | 0.0 | 3.44 Comm | 0.01607 | 0.01607 | 0.01607 | 0.0 | 2.92 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.08 Other | | 0.04485 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24852 ave 24852 max 24852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24852 Ave neighs/atom = 214.241 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 : 361344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361344 -515.16459 -515.16459 144.78268 -397.15574 88.668355 742.83543 -515.16459 0 361400 -515.16727 -515.16727 -7.5314379 7.4809013 -9.3149566 -20.760259 -515.16727 0 361500 -515.16738 -515.16738 -3.9623841 -5.5008842 -1.5651749 -4.8210931 -515.16738 0 361600 -515.16738 -515.16738 -1.4643749 -0.82515837 0.21780182 -3.7857682 -515.16738 0 361700 -515.16738 -515.16738 0.057298334 -0.28001106 0.10855212 0.34335394 -515.16738 0 361800 -515.16738 -515.16738 -0.0015580367 -0.0041590215 -0.0029167005 0.002401612 -515.16738 0 361900 -515.16738 -515.16738 -0.027228065 -0.03098978 -0.023679341 -0.027015073 -515.16738 0 361988 -515.16738 -515.16738 -0.0014463206 -0.0028291669 -0.00063275112 -0.00087704364 -515.16738 0 Loop time of 0.819341 on 1 procs for 644 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.164585762 -515.167379748 -515.167379748 Force two-norm initial, final = 0.708184 2.69388e-06 Force max component initial, final = 0.587007 2.23661e-06 Final line search alpha, max atom move = 1 2.23661e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68601 | 0.68601 | 0.68601 | 0.0 | 83.73 Neigh | 0.041209 | 0.041209 | 0.041209 | 0.0 | 5.03 Comm | 0.024184 | 0.024184 | 0.024184 | 0.0 | 2.95 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.09 Other | | 0.06712 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24853 ave 24853 max 24853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24853 Ave neighs/atom = 214.25 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361988 -515.00168 -515.00168 199.11252 -362.33236 109.64728 850.02264 -515.00168 0 362000 -515.00441 -515.00441 -211.21835 -290.33178 -293.39863 -49.92463 -515.00441 0 362100 -515.00526 -515.00526 35.735251 51.695907 53.757788 1.752057 -515.00526 0 362200 -515.00527 -515.00527 0.6103199 0.6555009 0.89036388 0.28509491 -515.00527 0 362300 -515.00527 -515.00527 0.01428739 0.0040818815 0.0045657755 0.034214513 -515.00527 0 362400 -515.00527 -515.00527 -0.0020219975 -0.0065997847 -0.0070950588 0.0076288509 -515.00527 0 362496 -515.00527 -515.00527 6.7063202e-08 4.8921674e-08 6.9580864e-08 8.2687068e-08 -515.00527 0 Loop time of 0.637502 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.001682689 -515.005270708 -515.005270708 Force two-norm initial, final = 0.777648 1.14013e-10 Force max component initial, final = 0.671845 6.53478e-11 Final line search alpha, max atom move = 1 6.53478e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5243 | 0.5243 | 0.5243 | 0.0 | 82.24 Neigh | 0.043559 | 0.043559 | 0.043559 | 0.0 | 6.83 Comm | 0.019049 | 0.019049 | 0.019049 | 0.0 | 2.99 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.08 Other | | 0.05 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24828 ave 24828 max 24828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24828 Ave neighs/atom = 214.034 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362496 -514.84446 -514.84446 250.44307 -280.24126 116.90605 914.66443 -514.84446 0 362500 -514.8464 -514.8464 -1322.6231 -1379.8557 -1790.8467 -797.16687 -514.8464 0 362600 -514.84856 -514.84856 -9.1096683 -10.108289 1.3612643 -18.581981 -514.84856 0 362700 -514.84857 -514.84857 -7.7954184 -8.4859556 -3.0760302 -11.824269 -514.84857 0 362800 -514.84857 -514.84857 1.3706963 -0.34977673 1.7749386 2.686927 -514.84857 0 362900 -514.84857 -514.84857 -0.20215082 -0.16440498 -0.25141579 -0.19063169 -514.84857 0 363000 -514.84857 -514.84857 0.011957875 0.016154677 0.0061158536 0.013603095 -514.84857 0 363100 -514.84857 -514.84857 0.010427316 0.0074632568 0.015060664 0.0087580272 -514.84857 0 363200 -514.84857 -514.84857 1.6373373e-05 -0.0026201576 -1.4803816e-05 0.0026840816 -514.84857 0 363300 -514.84857 -514.84857 -6.8840118e-08 -7.7283923e-08 -1.2024659e-07 -8.98984e-09 -514.84857 0 363378 -514.84857 -514.84857 -1.8768121e-09 -1.8361224e-09 -2.7195733e-09 -1.0747405e-09 -514.84857 0 Loop time of 1.03162 on 1 procs for 882 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.844459381 -514.848569165 -514.848569165 Force two-norm initial, final = 0.804756 6.26471e-12 Force max component initial, final = 0.723139 2.15074e-12 Final line search alpha, max atom move = 1 2.15074e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87701 | 0.87701 | 0.87701 | 0.0 | 85.01 Neigh | 0.041366 | 0.041366 | 0.041366 | 0.0 | 4.01 Comm | 0.029464 | 0.029464 | 0.029464 | 0.0 | 2.86 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.08 Other | | 0.08274 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363378 -514.70337 -514.70337 285.06336 -175.00959 110.8622 919.33746 -514.70337 0 363400 -514.70691 -514.70691 -11.523273 -103.03578 -26.145701 94.611666 -514.70691 0 363500 -514.70753 -514.70753 6.0918026 16.157814 -10.675687 12.79328 -514.70753 0 363600 -514.70753 -514.70753 -0.43886281 -3.2314663 1.949753 -0.034875158 -514.70753 0 363700 -514.70753 -514.70753 0.013082321 0.01030994 -0.0070976571 0.03603468 -514.70753 0 363800 -514.70753 -514.70753 0.00011844793 -0.0001697558 -0.00020637449 0.00073147407 -514.70753 0 363847 -514.70753 -514.70753 -6.3635608e-07 5.970057e-07 -4.9568794e-07 -2.010386e-06 -514.70753 0 Loop time of 0.538056 on 1 procs for 469 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.703370349 -514.707529762 -514.707529762 Force two-norm initial, final = 0.785772 2.88451e-09 Force max component initial, final = 0.727092 1.58994e-09 Final line search alpha, max atom move = 1 1.58994e-09 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44374 | 0.44374 | 0.44374 | 0.0 | 82.47 Neigh | 0.036261 | 0.036261 | 0.036261 | 0.0 | 6.74 Comm | 0.016187 | 0.016187 | 0.016187 | 0.0 | 3.01 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.08 Other | | 0.04135 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363847 -514.58601 -514.58601 294.35982 -70.793886 94.768249 859.10509 -514.58601 0 363900 -514.5895 -514.5895 -6.2385957 0.10005546 1.1219574 -19.9378 -514.5895 0 364000 -514.58966 -514.58966 1.5026411 5.4002209 0.37677593 -1.2690734 -514.58966 0 364100 -514.58967 -514.58967 1.553497 2.4819174 -0.17258372 2.3511575 -514.58967 0 364200 -514.58967 -514.58967 1.3419472 0.87298133 2.8893322 0.26352814 -514.58967 0 364300 -514.58967 -514.58967 0.072103153 0.0041180825 0.43697157 -0.22478019 -514.58967 0 364400 -514.58967 -514.58967 0.02434025 0.023167184 0.040582435 0.0092711302 -514.58967 0 364477 -514.58967 -514.58967 -0.00053098035 0.0013123225 -0.00054263437 -0.0023626291 -514.58967 0 Loop time of 0.699716 on 1 procs for 630 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.586006515 -514.589666102 -514.589666102 Force two-norm initial, final = 0.721381 2.39652e-06 Force max component initial, final = 0.679736 1.86935e-06 Final line search alpha, max atom move = 1 1.86935e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59082 | 0.59082 | 0.59082 | 0.0 | 84.44 Neigh | 0.033556 | 0.033556 | 0.033556 | 0.0 | 4.80 Comm | 0.020209 | 0.020209 | 0.020209 | 0.0 | 2.89 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.08 Other | | 0.05447 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24796 ave 24796 max 24796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24796 Ave neighs/atom = 213.759 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364477 -514.49671 -514.49671 270.95516 3.94212 72.978218 735.94513 -514.49671 0 364500 -514.49898 -514.49898 45.304164 73.957637 17.607712 44.347143 -514.49898 0 364600 -514.49939 -514.49939 -4.0643405 -7.4514268 -2.6133702 -2.1282246 -514.49939 0 364700 -514.4994 -514.4994 0.20087847 1.7849182 -0.7396478 -0.44263495 -514.4994 0 364800 -514.4994 -514.4994 0.012357357 0.0037974419 0.017846727 0.015427903 -514.4994 0 364900 -514.4994 -514.4994 -3.6422634e-05 -3.7809884e-05 -3.4806132e-05 -3.6651886e-05 -514.4994 0 365000 -514.4994 -514.4994 -1.5641572e-08 -1.5380299e-08 -2.631306e-08 -5.2313558e-09 -514.4994 0 365003 -514.4994 -514.4994 8.3919164e-09 2.3176749e-09 5.6463761e-09 1.7211698e-08 -514.4994 0 Loop time of 0.584334 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 = -514.49670676 -514.499397109 -514.499397109 Force two-norm initial, final = 0.61307 3.159e-11 Force max component initial, final = 0.582544 1.36244e-11 Final line search alpha, max atom move = 1 1.36244e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49816 | 0.49816 | 0.49816 | 0.0 | 85.25 Neigh | 0.022373 | 0.022373 | 0.022373 | 0.0 | 3.83 Comm | 0.01675 | 0.01675 | 0.01675 | 0.0 | 2.87 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.08 Other | | 0.04646 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24792 ave 24792 max 24792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24792 Ave neighs/atom = 213.724 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365003 -514.43706 -514.43706 213.17422 33.327333 48.14419 558.05114 -514.43706 0 365100 -514.43857 -514.43857 7.3528487 22.851568 5.5898322 -6.3828538 -514.43857 0 365200 -514.43857 -514.43857 0.0059485585 0.059605921 -0.27413467 0.23237442 -514.43857 0 365300 -514.43857 -514.43857 -0.34655164 -0.094323498 -0.63955246 -0.30577897 -514.43857 0 365400 -514.43857 -514.43857 0.091401709 0.11347404 0.066369329 0.094361755 -514.43857 0 365500 -514.43857 -514.43857 0.00032251906 0.00023835712 0.00035167833 0.00037752173 -514.43857 0 365600 -514.43857 -514.43857 1.4428825e-06 -3.6972026e-06 1.6645046e-06 6.3613455e-06 -514.43857 0 365700 -514.43857 -514.43857 4.1737188e-07 2.9876451e-07 3.3429131e-07 6.1905981e-07 -514.43857 0 365800 -514.43857 -514.43857 -8.9524068e-09 -4.97152e-09 -9.2077183e-09 -1.2677982e-08 -514.43857 0 365818 -514.43857 -514.43857 5.8162003e-09 2.0107873e-09 1.1186315e-08 4.2514985e-09 -514.43857 0 Loop time of 0.900022 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 = -514.43706052 -514.438573223 -514.438573223 Force two-norm initial, final = 0.462938 1.34947e-11 Force max component initial, final = 0.441911 8.86125e-12 Final line search alpha, max atom move = 1 8.86125e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77443 | 0.77443 | 0.77443 | 0.0 | 86.05 Neigh | 0.025713 | 0.025713 | 0.025713 | 0.0 | 2.86 Comm | 0.026043 | 0.026043 | 0.026043 | 0.0 | 2.89 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.08 Other | | 0.0729 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24784 ave 24784 max 24784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24784 Ave neighs/atom = 213.655 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365818 -514.40697 -514.40697 133.90779 33.46322 24.341045 343.9191 -514.40697 0 365900 -514.40748 -514.40748 -20.931777 -36.019165 -6.6617908 -20.114376 -514.40748 0 366000 -514.4075 -514.4075 -1.161378 -3.7031999 -1.7577701 1.9768361 -514.4075 0 366100 -514.4075 -514.4075 0.05639897 -0.32301376 -0.90206081 1.3942715 -514.4075 0 366200 -514.4075 -514.4075 2.1745633 2.3124368 2.8446282 1.366625 -514.4075 0 366300 -514.4075 -514.4075 0.019377779 0.08437498 0.041334377 -0.06757602 -514.4075 0 366400 -514.4075 -514.4075 -0.039657781 -0.02053326 -0.0099332485 -0.088506834 -514.4075 0 366500 -514.4075 -514.4075 -0.0044596572 -0.093083709 -0.015633198 0.095337935 -514.4075 0 366600 -514.4075 -514.4075 -0.0010128803 -0.0047146858 0.0047178404 -0.0030417955 -514.4075 0 366637 -514.4075 -514.4075 -0.00027649667 0.0049485821 -0.0033380097 -0.0024400624 -514.4075 0 Loop time of 0.956448 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.406971448 -514.407496779 -514.407496779 Force two-norm initial, final = 0.283549 5.15826e-06 Force max component initial, final = 0.272432 3.92063e-06 Final line search alpha, max atom move = 1 3.92063e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81836 | 0.81836 | 0.81836 | 0.0 | 85.56 Neigh | 0.029857 | 0.029857 | 0.029857 | 0.0 | 3.12 Comm | 0.027354 | 0.027354 | 0.027354 | 0.0 | 2.86 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.09 Other | | 0.07989 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24771 ave 24771 max 24771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24771 Ave neighs/atom = 213.543 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366637 -514.40585 -514.40585 44.47377 18.671623 2.790808 111.95888 -514.40585 0 366700 -514.4059 -514.4059 1.1888238 0.39991259 1.157566 2.0089928 -514.4059 0 366800 -514.4059 -514.4059 0.0063746646 0.065406897 0.011252695 -0.057535598 -514.4059 0 366900 -514.4059 -514.4059 0.077942322 0.064821512 0.1680056 0.00099985679 -514.4059 0 367000 -514.4059 -514.4059 0.027773252 0.019024377 0.088516612 -0.024221234 -514.4059 0 367094 -514.4059 -514.4059 -0.0019646229 -0.015773728 0.011055894 -0.0011760345 -514.4059 0 Loop time of 0.4911 on 1 procs for 457 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.405852958 -514.40590123 -514.40590123 Force two-norm initial, final = 0.0921135 1.54118e-05 Force max component initial, final = 0.0887046 1.2498e-05 Final line search alpha, max atom move = 1 1.2498e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43237 | 0.43237 | 0.43237 | 0.0 | 88.04 Neigh | 0.0045776 | 0.0045776 | 0.0045776 | 0.0 | 0.93 Comm | 0.013403 | 0.013403 | 0.013403 | 0.0 | 2.73 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.10 Other | | 0.04018 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24767 ave 24767 max 24767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24767 Ave neighs/atom = 213.509 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367094 -514.43315 -514.43315 -49.075744 -4.4106198 -18.26105 -124.55556 -514.43315 0 367100 -514.43328 -514.43328 6.9148324 6.7114991 -9.8978469 23.930845 -514.43328 0 367200 -514.43336 -514.43336 6.7691099 6.2583704 7.9579504 6.0910089 -514.43336 0 367300 -514.43337 -514.43337 0.37381708 0.037256657 2.5496857 -1.4654911 -514.43337 0 367400 -514.43337 -514.43337 0.28048438 0.49698273 0.10572167 0.23874875 -514.43337 0 367500 -514.43337 -514.43337 0.014356799 0.012214479 0.015045667 0.015810251 -514.43337 0 367600 -514.43337 -514.43337 2.9413317e-05 1.9092892e-05 6.0173898e-05 8.97316e-06 -514.43337 0 367700 -514.43337 -514.43337 1.2957227e-07 1.1137e-06 2.2524581e-06 -2.9774413e-06 -514.43337 0 367800 -514.43337 -514.43337 9.0345695e-07 8.1188295e-07 8.282334e-07 1.0702545e-06 -514.43337 0 367869 -514.43337 -514.43337 7.2400337e-09 -1.696661e-08 1.9389607e-08 1.9297105e-08 -514.43337 0 Loop time of 0.851571 on 1 procs for 775 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.433150062 -514.433367864 -514.433367864 Force two-norm initial, final = 0.115881 3.64134e-11 Force max component initial, final = 0.0986899 1.53616e-11 Final line search alpha, max atom move = 1 1.53616e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73129 | 0.73129 | 0.73129 | 0.0 | 85.88 Neigh | 0.026529 | 0.026529 | 0.026529 | 0.0 | 3.12 Comm | 0.024222 | 0.024222 | 0.024222 | 0.0 | 2.84 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.08 Other | | 0.06866 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24747 ave 24747 max 24747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24747 Ave neighs/atom = 213.336 Neighbor list builds = 55 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 : 367869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367869 -514.48853 -514.48853 -141.74434 -26.887442 -40.648264 -357.69733 -514.48853 0 367900 -514.4894 -514.4894 38.6779 34.8937 109.5467 -28.406696 -514.4894 0 368000 -514.48951 -514.48951 10.226281 14.141116 0.3039067 16.233819 -514.48951 0 368100 -514.48952 -514.48952 -2.1385173 -0.31028242 -3.8960981 -2.2091715 -514.48952 0 368200 -514.48952 -514.48952 -0.047611493 -0.16384953 -0.18936225 0.21037731 -514.48952 0 368300 -514.48952 -514.48952 0.0014405425 0.0058600635 0.0099529393 -0.011491375 -514.48952 0 368383 -514.48952 -514.48952 -6.9287597e-05 -0.00016456517 -1.6731191e-05 -2.6566433e-05 -514.48952 0 Loop time of 0.573801 on 1 procs for 514 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 = -514.488530383 -514.48951848 -514.48951848 Force two-norm initial, final = 0.309043 2.05762e-07 Force max component initial, final = 0.283389 1.30352e-07 Final line search alpha, max atom move = 1 1.30352e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47337 | 0.47337 | 0.47337 | 0.0 | 82.50 Neigh | 0.037936 | 0.037936 | 0.037936 | 0.0 | 6.61 Comm | 0.017343 | 0.017343 | 0.017343 | 0.0 | 3.02 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.08 Other | | 0.04461 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24739 ave 24739 max 24739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24739 Ave neighs/atom = 213.267 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368383 -514.57182 -514.57182 -223.66917 -30.340887 -64.193817 -576.47282 -514.57182 0 368400 -514.57355 -514.57355 6.9353016 163.04156 -209.72331 67.487659 -514.57355 0 368500 -514.57396 -514.57396 -6.1081566 -15.942757 6.7255134 -9.1072261 -514.57396 0 368600 -514.57397 -514.57397 -0.13891149 -1.9592344 -1.7426371 3.285137 -514.57397 0 368700 -514.57397 -514.57397 1.9919709 2.8574467 0.049928677 3.0685372 -514.57397 0 368800 -514.57397 -514.57397 -0.00735506 -0.05753485 -0.026969445 0.062439115 -514.57397 0 368875 -514.57397 -514.57397 0.0066481391 -0.0062372248 -0.039683665 0.065865307 -514.57397 0 Loop time of 0.644511 on 1 procs for 492 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.571824722 -514.57397321 -514.57397321 Force two-norm initial, final = 0.49063 6.44383e-05 Force max component initial, final = 0.456607 5.21683e-05 Final line search alpha, max atom move = 1 5.21683e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52589 | 0.52589 | 0.52589 | 0.0 | 81.60 Neigh | 0.043876 | 0.043876 | 0.043876 | 0.0 | 6.81 Comm | 0.018244 | 0.018244 | 0.018244 | 0.0 | 2.83 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.07 Other | | 0.05595 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24739 ave 24739 max 24739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24739 Ave neighs/atom = 213.267 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368875 -514.68224 -514.68224 -279.32902 8.2397596 -85.675801 -760.55102 -514.68224 0 368900 -514.68499 -514.68499 -39.04657 80.732725 -166.72816 -31.144272 -514.68499 0 369000 -514.68553 -514.68553 35.094662 54.632317 -8.8782339 59.529902 -514.68553 0 369100 -514.68557 -514.68557 1.9551544 0.47956769 1.3007529 4.0851426 -514.68557 0 369200 -514.68557 -514.68557 -0.45171737 -0.8084806 -0.6509275 0.10425599 -514.68557 0 369300 -514.68557 -514.68557 0.27034538 -0.20748313 0.79956064 0.21895863 -514.68557 0 369400 -514.68557 -514.68557 0.0018454666 0.023076346 -0.011651578 -0.0058883682 -514.68557 0 369500 -514.68557 -514.68557 0.0036480328 -0.038136103 0.011749176 0.037331026 -514.68557 0 369600 -514.68557 -514.68557 -0.002431828 0.00017567763 -0.00024686525 -0.0072242963 -514.68557 0 369700 -514.68557 -514.68557 -2.8016945e-05 -2.9449002e-05 -2.7161458e-05 -2.7440377e-05 -514.68557 0 369800 -514.68557 -514.68557 -1.6173641e-07 -1.8782428e-07 -1.7857794e-07 -1.1880702e-07 -514.68557 0 369816 -514.68557 -514.68557 -2.0018331e-08 -2.3931972e-08 -1.7852732e-08 -1.8270288e-08 -514.68557 0 Loop time of 1.06358 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 = -514.682236875 -514.685574398 -514.685574398 Force two-norm initial, final = 0.642772 3.75303e-11 Force max component initial, final = 0.602202 1.89417e-11 Final line search alpha, max atom move = 1 1.89417e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88276 | 0.88276 | 0.88276 | 0.0 | 83.00 Neigh | 0.063351 | 0.063351 | 0.063351 | 0.0 | 5.96 Comm | 0.031907 | 0.031907 | 0.031907 | 0.0 | 3.00 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.08 Other | | 0.08452 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24771 ave 24771 max 24771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24771 Ave neighs/atom = 213.543 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369816 -514.81698 -514.81698 -305.76295 80.522768 -103.06534 -894.74627 -514.81698 0 369900 -514.82111 -514.82111 32.209438 -91.165319 129.68777 58.105863 -514.82111 0 370000 -514.82119 -514.82119 -1.0428919 -0.58661946 -2.6158036 0.073747342 -514.82119 0 370100 -514.82119 -514.82119 -0.35152957 -0.078345368 -0.48432774 -0.49191559 -514.82119 0 370200 -514.82119 -514.82119 0.048552507 -0.36781317 0.26224464 0.25122605 -514.82119 0 370300 -514.82119 -514.82119 0.00020768022 -0.0059004311 0.001694983 0.0048284887 -514.82119 0 370400 -514.82119 -514.82119 -0.00034794453 0.001156408 0.0025553773 -0.0047556189 -514.82119 0 370500 -514.82119 -514.82119 5.8239745e-06 -8.5853882e-06 -2.8162524e-05 5.4219836e-05 -514.82119 0 370600 -514.82119 -514.82119 -3.6408044e-08 9.6814411e-08 -1.3672594e-07 -6.9312604e-08 -514.82119 0 370700 -514.82119 -514.82119 -2.6945212e-09 7.1458181e-09 -3.7076665e-09 -1.1521715e-08 -514.82119 0 370723 -514.82119 -514.82119 -2.6418597e-08 -3.4918696e-08 -4.1245589e-08 -3.0915071e-09 -514.82119 0 Loop time of 0.969306 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.816984286 -514.821188453 -514.821188453 Force two-norm initial, final = 0.756498 4.44679e-11 Force max component initial, final = 0.708167 3.26317e-11 Final line search alpha, max atom move = 1 3.26317e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82546 | 0.82546 | 0.82546 | 0.0 | 85.16 Neigh | 0.036505 | 0.036505 | 0.036505 | 0.0 | 3.77 Comm | 0.028852 | 0.028852 | 0.028852 | 0.0 | 2.98 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.08 Other | | 0.07751 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24775 ave 24775 max 24775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24775 Ave neighs/atom = 213.578 Neighbor list builds = 77 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370723 -514.97025 -514.97025 -302.73828 170.6731 -113.01061 -965.87734 -514.97025 0 370800 -514.97473 -514.97473 -14.949264 -10.053693 -29.023109 -5.7709892 -514.97473 0 370900 -514.97476 -514.97476 0.71306023 0.53063356 -0.30447005 1.9130172 -514.97476 0 371000 -514.97476 -514.97476 1.6464624 3.0203429 0.67536879 1.2436755 -514.97476 0 371100 -514.97476 -514.97476 0.13296243 2.4446659 -2.5821969 0.53641825 -514.97476 0 371200 -514.97476 -514.97476 0.25338134 0.29140035 0.31357489 0.15516877 -514.97476 0 371300 -514.97476 -514.97476 -0.001907165 -0.0014162392 -0.0022517726 -0.0020534832 -514.97476 0 371400 -514.97476 -514.97476 1.3905588e-05 1.8435624e-05 1.3517857e-05 9.7632843e-06 -514.97476 0 371500 -514.97476 -514.97476 4.8228668e-07 2.6440863e-07 8.2291025e-07 3.5954116e-07 -514.97476 0 371534 -514.97476 -514.97476 1.6965054e-08 2.000933e-08 1.2622026e-08 1.8263807e-08 -514.97476 0 Loop time of 0.854316 on 1 procs for 811 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.970245535 -514.974760268 -514.974760268 Force two-norm initial, final = 0.823456 3.45866e-11 Force max component initial, final = 0.764141 1.58222e-11 Final line search alpha, max atom move = 1 1.58222e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72895 | 0.72895 | 0.72895 | 0.0 | 85.33 Neigh | 0.030777 | 0.030777 | 0.030777 | 0.0 | 3.60 Comm | 0.024935 | 0.024935 | 0.024935 | 0.0 | 2.92 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.08 Other | | 0.06878 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24787 ave 24787 max 24787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24787 Ave neighs/atom = 213.681 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371534 -515.13301 -515.13301 -274.8891 258.81133 -112.36696 -971.11165 -515.13301 0 371600 -515.13713 -515.13713 -74.845463 -145.84016 41.177909 -119.87414 -515.13713 0 371700 -515.13726 -515.13726 0.79996573 -0.16823909 1.4201276 1.1480087 -515.13726 0 371800 -515.13726 -515.13726 -0.32128345 -2.9542677 1.4235217 0.56689565 -515.13726 0 371900 -515.13726 -515.13726 -0.029258236 -0.049408183 0.026735849 -0.065102375 -515.13726 0 372000 -515.13726 -515.13726 0.0082083032 -0.16380495 0.032747895 0.15568196 -515.13726 0 372100 -515.13726 -515.13726 -0.010625684 -0.037445296 0.027790216 -0.022221972 -515.13726 0 372147 -515.13726 -515.13726 0.0014069687 -0.0031665667 0.0045106907 0.002876782 -515.13726 0 Loop time of 0.693715 on 1 procs for 613 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 = -515.133013584 -515.137257867 -515.137257867 Force two-norm initial, final = 0.840783 1.14295e-05 Force max component initial, final = 0.767978 3.56618e-06 Final line search alpha, max atom move = 1 3.56618e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57283 | 0.57283 | 0.57283 | 0.0 | 82.57 Neigh | 0.044124 | 0.044124 | 0.044124 | 0.0 | 6.36 Comm | 0.021005 | 0.021005 | 0.021005 | 0.0 | 3.03 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.08 Other | | 0.05507 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24826 ave 24826 max 24826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24826 Ave neighs/atom = 214.017 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372147 -515.29396 -515.29396 -232.95127 320.52592 -100.56924 -918.81048 -515.29396 0 372200 -515.29725 -515.29725 66.737984 103.42858 32.339694 64.445673 -515.29725 0 372300 -515.29749 -515.29749 7.4512132 11.938851 -3.4423771 13.857166 -515.29749 0 372400 -515.2975 -515.2975 -0.35815168 -1.7627524 0.90576343 -0.21746607 -515.2975 0 372500 -515.2975 -515.2975 0.096304739 -0.2296356 -3.7946625 4.3132123 -515.2975 0 372600 -515.2975 -515.2975 -0.0045477334 -0.025867934 0.001858429 0.010366305 -515.2975 0 372700 -515.2975 -515.2975 1.6836769e-05 -0.0033469429 0.0015635836 0.0018338696 -515.2975 0 372800 -515.2975 -515.2975 5.1246126e-06 -3.1749589e-05 2.611949e-05 2.1003937e-05 -515.2975 0 372832 -515.2975 -515.2975 -3.6473826e-07 -4.0627222e-07 3.4017067e-07 -1.0281132e-06 -515.2975 0 Loop time of 0.757392 on 1 procs for 685 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.2939616 -515.297504823 -515.297504823 Force two-norm initial, final = 0.810441 3.70868e-09 Force max component initial, final = 0.726372 8.98196e-10 Final line search alpha, max atom move = 1 8.98196e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62232 | 0.62232 | 0.62232 | 0.0 | 82.17 Neigh | 0.052741 | 0.052741 | 0.052741 | 0.0 | 6.96 Comm | 0.023108 | 0.023108 | 0.023108 | 0.0 | 3.05 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.08 Other | | 0.05849 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372832 -515.44088 -515.44088 -188.15588 332.9139 -80.88187 -816.49966 -515.44088 0 372900 -515.44337 -515.44337 -9.5709425 -90.378954 -34.36736 96.033487 -515.44337 0 373000 -515.44349 -515.44349 0.15788256 -1.5194204 2.9010347 -0.90796669 -515.44349 0 373100 -515.44349 -515.44349 -0.0099624724 -1.0997235 -0.3397344 1.4095705 -515.44349 0 373200 -515.44349 -515.44349 -0.79195121 -0.81857361 -0.64888024 -0.90839977 -515.44349 0 373300 -515.44349 -515.44349 0.00205497 0.00094992593 0.0012520865 0.0039628977 -515.44349 0 373400 -515.44349 -515.44349 1.133294e-06 5.4491574e-05 8.4857535e-05 -0.00013594923 -515.44349 0 373500 -515.44349 -515.44349 -4.8610877e-07 -5.625208e-07 -4.4820038e-07 -4.4760514e-07 -515.44349 0 373564 -515.44349 -515.44349 -3.8040662e-09 -1.4809963e-08 -6.2317482e-09 9.6295124e-09 -515.44349 0 Loop time of 0.813674 on 1 procs for 732 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.440884199 -515.443492864 -515.443492864 Force two-norm initial, final = 0.730903 3.80784e-11 Force max component initial, final = 0.645316 1.17001e-11 Final line search alpha, max atom move = 1 1.17001e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68456 | 0.68456 | 0.68456 | 0.0 | 84.13 Neigh | 0.038458 | 0.038458 | 0.038458 | 0.0 | 4.73 Comm | 0.023892 | 0.023892 | 0.023892 | 0.0 | 2.94 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.08 Other | | 0.06593 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24855 ave 24855 max 24855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24855 Ave neighs/atom = 214.267 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373564 -515.56224 -515.56224 -148.09485 284.34048 -56.861649 -671.76337 -515.56224 0 373600 -515.56378 -515.56378 -2.3586978 21.273437 -12.100514 -16.249016 -515.56378 0 373700 -515.56388 -515.56388 -9.9028442 -13.665758 -4.8796809 -11.163094 -515.56388 0 373800 -515.56388 -515.56388 -1.0182085 -0.65586149 -1.2110179 -1.1877461 -515.56388 0 373900 -515.56388 -515.56388 -0.15782587 -0.41304055 0.013032532 -0.073469575 -515.56388 0 374000 -515.56388 -515.56388 -0.02512236 -0.22273357 -0.14200354 0.28937003 -515.56388 0 374100 -515.56388 -515.56388 0.072192576 -0.14795302 0.15586313 0.20866761 -515.56388 0 374200 -515.56388 -515.56388 0.0024130919 -0.0077304104 -0.0089857807 0.023955467 -515.56388 0 374269 -515.56388 -515.56388 0.00037346056 0.0016620939 -0.00073781964 0.00019610736 -515.56388 0 Loop time of 0.816638 on 1 procs for 705 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 = -515.562240114 -515.563879333 -515.563879333 Force two-norm initial, final = 0.602163 1.91657e-05 Force max component initial, final = 0.530817 4.04502e-06 Final line search alpha, max atom move = 1 4.04502e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69163 | 0.69163 | 0.69163 | 0.0 | 84.69 Neigh | 0.032351 | 0.032351 | 0.032351 | 0.0 | 3.96 Comm | 0.023947 | 0.023947 | 0.023947 | 0.0 | 2.93 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.08 Other | | 0.06786 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24853 ave 24853 max 24853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24853 Ave neighs/atom = 214.25 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374269 -515.64849 -515.64849 -112.7682 182.04082 -27.290927 -493.05449 -515.64849 0 374300 -515.64921 -515.64921 21.597041 34.965079 10.312709 19.513334 -515.64921 0 374400 -515.64929 -515.64929 0.93472515 -3.8971642 4.8324854 1.8688543 -515.64929 0 374500 -515.64929 -515.64929 -2.6520232 -4.22153 -2.1952319 -1.5393076 -515.64929 0 374600 -515.64929 -515.64929 -2.6670326 -1.2647791 -3.5333216 -3.2029971 -515.64929 0 374700 -515.64929 -515.64929 0.053827278 0.060279741 -0.015111027 0.11631312 -515.64929 0 374800 -515.64929 -515.64929 -0.00078953602 -0.0011801419 -0.00096915781 -0.0002193083 -515.64929 0 374900 -515.64929 -515.64929 8.0174023e-06 0.00013915234 0.00036650711 -0.00048160724 -515.64929 0 375000 -515.64929 -515.64929 -3.2813359e-05 -2.2531019e-05 -4.4540923e-05 -3.1368136e-05 -515.64929 0 375037 -515.64929 -515.64929 -1.0341142e-07 -7.7959845e-08 -8.0805989e-08 -1.5146844e-07 -515.64929 0 Loop time of 0.87507 on 1 procs for 768 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 = -515.648488227 -515.649293966 -515.649293966 Force two-norm initial, final = 0.432076 1.68871e-10 Force max component initial, final = 0.389547 1.19682e-10 Final line search alpha, max atom move = 1 1.19682e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74778 | 0.74778 | 0.74778 | 0.0 | 85.45 Neigh | 0.024967 | 0.024967 | 0.024967 | 0.0 | 2.85 Comm | 0.0253 | 0.0253 | 0.0253 | 0.0 | 2.89 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.08 Other | | 0.07616 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24872 ave 24872 max 24872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24872 Ave neighs/atom = 214.414 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375037 -515.69313 -515.69313 -80.948171 41.760145 7.4726046 -292.07726 -515.69313 0 375100 -515.69336 -515.69336 3.3940719 0.34922458 -14.3984 24.231391 -515.69336 0 375200 -515.69337 -515.69337 4.2008242 2.9885463 -1.8870856 11.501012 -515.69337 0 375300 -515.69337 -515.69337 1.2908705 0.5029204 3.588735 -0.21904394 -515.69337 0 375400 -515.69338 -515.69338 -0.085531688 1.204939 -0.76916365 -0.6923704 -515.69338 0 375500 -515.69338 -515.69338 -9.3415057e-05 0.0018949701 0.0067642544 -0.0089394696 -515.69338 0 375600 -515.69338 -515.69338 -8.9735139e-05 -0.00014650036 0.00011678581 -0.00023949087 -515.69338 0 375700 -515.69338 -515.69338 -1.8543799e-06 -3.1611737e-06 1.1435363e-07 -2.5163197e-06 -515.69338 0 375800 -515.69338 -515.69338 -3.4414909e-08 -5.8131887e-08 3.4336389e-08 -7.9449228e-08 -515.69338 0 375831 -515.69338 -515.69338 6.0745991e-08 4.5382399e-08 7.2436204e-08 6.4419372e-08 -515.69338 0 Loop time of 0.884045 on 1 procs for 794 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 = -515.693132398 -515.693375171 -515.693375171 Force two-norm initial, final = 0.241287 9.39001e-11 Force max component initial, final = 0.230738 5.72202e-11 Final line search alpha, max atom move = 1 5.72202e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74318 | 0.74318 | 0.74318 | 0.0 | 84.07 Neigh | 0.030788 | 0.030788 | 0.030788 | 0.0 | 3.48 Comm | 0.025123 | 0.025123 | 0.025123 | 0.0 | 2.84 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.08 Other | | 0.08408 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375831 -515.69344 -515.69344 -51.187049 -115.41305 45.217881 -83.365973 -515.69344 0 375900 -515.69346 -515.69346 1.7477594 1.3696777 1.325666 2.5479344 -515.69346 0 376000 -515.69346 -515.69346 0.97137604 1.6785554 -0.039135544 1.2747083 -515.69346 0 376100 -515.69346 -515.69346 0.55096728 0.36985871 0.14757956 1.1354636 -515.69346 0 376200 -515.69346 -515.69346 0.021397582 0.26194519 -0.17974901 -0.018003433 -515.69346 0 376270 -515.69346 -515.69346 0.10802094 0.115502 0.12214706 0.086413764 -515.69346 0 Loop time of 0.503087 on 1 procs for 439 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 = -515.693437665 -515.693460611 -515.693460611 Force two-norm initial, final = 0.119296 0.000149693 Force max component initial, final = 0.0911694 9.64825e-05 Final line search alpha, max atom move = 1 9.64825e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43944 | 0.43944 | 0.43944 | 0.0 | 87.35 Neigh | 0.0051587 | 0.0051587 | 0.0051587 | 0.0 | 1.03 Comm | 0.013928 | 0.013928 | 0.013928 | 0.0 | 2.77 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.09 Other | | 0.044 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 376270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376270 -515.65068 -515.65068 -21.117166 -265.41509 83.323543 118.74005 -515.65068 0 376300 -515.65082 -515.65082 -6.7541456 9.7231026 -28.308486 -1.6770531 -515.65082 0 376400 -515.65082 -515.65082 -0.26375498 -0.86648176 -1.3335015 1.4087183 -515.65082 0 376500 -515.65082 -515.65082 -0.0040993539 0.024162339 -0.020278778 -0.016181622 -515.65082 0 376600 -515.65082 -515.65082 0.032608822 0.056398648 0.065278418 -0.023850601 -515.65082 0 376700 -515.65082 -515.65082 -2.7456873e-07 1.8811974e-05 1.399096e-05 -3.362664e-05 -515.65082 0 376781 -515.65082 -515.65082 2.5076918e-08 2.8506694e-08 2.4850607e-08 2.1873452e-08 -515.65082 0 Loop time of 0.589048 on 1 procs for 511 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 = -515.650679729 -515.650823682 -515.650823682 Force two-norm initial, final = 0.245783 4.61904e-11 Force max component initial, final = 0.209656 2.25207e-11 Final line search alpha, max atom move = 1 2.25207e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51586 | 0.51586 | 0.51586 | 0.0 | 87.58 Neigh | 0.0061226 | 0.0061226 | 0.0061226 | 0.0 | 1.04 Comm | 0.016393 | 0.016393 | 0.016393 | 0.0 | 2.78 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.08 Other | | 0.05008 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24888 ave 24888 max 24888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24888 Ave neighs/atom = 214.552 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 : 376781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376781 -515.56993 -515.56993 13.08581 -384.06414 119.71541 303.60616 -515.56993 0 376800 -515.57041 -515.57041 22.642291 -89.647078 94.215975 63.357975 -515.57041 0 376900 -515.57046 -515.57046 2.1899951 0.51349648 1.8276055 4.2288834 -515.57046 0 377000 -515.57046 -515.57046 1.0665608 0.87051889 0.74219664 1.5869669 -515.57046 0 377100 -515.57046 -515.57046 0.20983853 1.0320901 0.1336661 -0.53624057 -515.57046 0 377200 -515.57046 -515.57046 0.0026133691 -0.0043727063 0.017969191 -0.0057563771 -515.57046 0 377300 -515.57046 -515.57046 4.2726227e-05 3.0636767e-05 4.7300259e-05 5.0241656e-05 -515.57046 0 377400 -515.57046 -515.57046 1.8090148e-07 6.3186461e-07 -5.0435298e-07 4.1519281e-07 -515.57046 0 377422 -515.57046 -515.57046 9.7977043e-09 1.3722308e-08 1.0223944e-08 5.4468605e-09 -515.57046 0 Loop time of 0.732596 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 = -515.569925153 -515.570463192 -515.570463192 Force two-norm initial, final = 0.412405 2.19744e-11 Force max component initial, final = 0.303378 1.08419e-11 Final line search alpha, max atom move = 1 1.08419e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62814 | 0.62814 | 0.62814 | 0.0 | 85.74 Neigh | 0.020531 | 0.020531 | 0.020531 | 0.0 | 2.80 Comm | 0.021191 | 0.021191 | 0.021191 | 0.0 | 2.89 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.08 Other | | 0.06196 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4908 ave 4908 max 4908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24873 ave 24873 max 24873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24873 Ave neighs/atom = 214.422 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377422 -515.45941 -515.45941 54.397923 -452.5763 151.879 463.89106 -515.45941 0 377500 -515.4605 -515.4605 8.8944183 5.6085321 14.451287 6.6234353 -515.4605 0 377600 -515.46051 -515.46051 2.5523913 2.5699956 1.4012835 3.6858948 -515.46051 0 377700 -515.46051 -515.46051 0.030948581 0.017708338 0.048895227 0.026242178 -515.46051 0 377800 -515.46051 -515.46051 0.037424164 0.080270185 -0.0022884787 0.034290787 -515.46051 0 377900 -515.46051 -515.46051 -0.0026144745 -0.0027376621 -0.0034899552 -0.0016158062 -515.46051 0 377983 -515.46051 -515.46051 1.0754431e-05 -2.3446535e-05 7.200615e-05 -1.6296322e-05 -515.46051 0 Loop time of 0.605748 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 = -515.45941498 -515.460511539 -515.460511539 Force two-norm initial, final = 0.546936 6.20012e-08 Force max component initial, final = 0.366448 5.68793e-08 Final line search alpha, max atom move = 1 5.68793e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52151 | 0.52151 | 0.52151 | 0.0 | 86.09 Neigh | 0.016553 | 0.016553 | 0.016553 | 0.0 | 2.73 Comm | 0.017299 | 0.017299 | 0.017299 | 0.0 | 2.86 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.08 Other | | 0.04977 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377983 -515.37236 -515.37236 155.62893 56.18524 -108.05092 518.75246 -515.37236 0 378000 -515.3732 -515.3732 107.26019 24.634951 150.05989 147.08572 -515.3732 0 378100 -515.37332 -515.37332 -1.1395232 -11.316441 -2.1045292 10.002401 -515.37332 0 378200 -515.37332 -515.37332 -0.63769382 0.71858721 1.6954537 -4.3271224 -515.37332 0 378300 -515.37332 -515.37332 1.9013751 2.3611027 0.33014018 3.0128824 -515.37332 0 378400 -515.37332 -515.37332 -0.047906343 -0.041756287 -0.1621428 0.060180055 -515.37332 0 378500 -515.37332 -515.37332 -0.35441073 -0.21302802 -0.35681734 -0.49338682 -515.37332 0 378600 -515.37332 -515.37332 -0.0016189625 0.0029312859 -0.010199153 0.0024109794 -515.37332 0 378700 -515.37332 -515.37332 -0.031183746 -0.029811032 -0.031015958 -0.032724247 -515.37332 0 378770 -515.37332 -515.37332 -2.8340311e-07 -6.426347e-06 -4.9671886e-06 1.0543326e-05 -515.37332 0 Loop time of 0.91042 on 1 procs for 787 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 = -515.37236127 -515.37332081 -515.37332081 Force two-norm initial, final = 0.440785 1.12175e-08 Force max component initial, final = 0.409817 8.32877e-09 Final line search alpha, max atom move = 1 8.32877e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76581 | 0.76581 | 0.76581 | 0.0 | 84.12 Neigh | 0.041304 | 0.041304 | 0.041304 | 0.0 | 4.54 Comm | 0.027029 | 0.027029 | 0.027029 | 0.0 | 2.97 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.08 Other | | 0.07535 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24858 ave 24858 max 24858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24858 Ave neighs/atom = 214.293 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378770 -515.22859 -515.22859 125.63523 -436.22625 137.80616 675.32579 -515.22859 0 378800 -515.23064 -515.23064 -77.735807 -121.46017 -60.353751 -51.393496 -515.23064 0 378900 -515.23081 -515.23081 0.099523535 1.4594381 -1.1357324 -0.025135122 -515.23081 0 379000 -515.23081 -515.23081 -0.81945075 -1.9827354 -0.8080076 0.33239071 -515.23081 0 379100 -515.23081 -515.23081 0.66464882 1.3614059 -0.88319108 1.5157316 -515.23081 0 379200 -515.23081 -515.23081 0.039889604 -0.02721373 0.10860182 0.038280724 -515.23081 0 379300 -515.23081 -515.23081 -0.00048190321 -7.0466861e-05 -0.00023906511 -0.0011361777 -515.23081 0 379400 -515.23081 -515.23081 -6.506736e-05 -0.00013712151 -5.290428e-05 -5.1762894e-06 -515.23081 0 379500 -515.23081 -515.23081 -1.8136673e-07 -1.4737096e-06 9.1612059e-07 1.3488776e-08 -515.23081 0 379525 -515.23081 -515.23081 2.6169809e-07 8.7760584e-07 -3.2248481e-07 2.2997324e-07 -515.23081 0 Loop time of 0.835634 on 1 procs for 755 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 = -515.228590537 -515.230810607 -515.230810607 Force two-norm initial, final = 0.676958 7.69046e-10 Force max component initial, final = 0.533586 6.93678e-10 Final line search alpha, max atom move = 1 6.93678e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70825 | 0.70825 | 0.70825 | 0.0 | 84.76 Neigh | 0.033558 | 0.033558 | 0.033558 | 0.0 | 4.02 Comm | 0.024611 | 0.024611 | 0.024611 | 0.0 | 2.95 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.09 Other | | 0.06835 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24850 ave 24850 max 24850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24850 Ave neighs/atom = 214.224 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379525 -515.08045 -515.08045 177.02296 -386.51255 147.33448 770.24697 -515.08045 0 379600 -515.08323 -515.08323 -2.8358252 -8.1249124 -1.9753575 1.5927944 -515.08323 0 379700 -515.08324 -515.08324 -0.77387143 -3.068956 0.80506498 -0.057723247 -515.08324 0 379800 -515.08325 -515.08325 0.69245678 0.5588676 2.5866239 -1.0681212 -515.08325 0 379900 -515.08325 -515.08325 -0.41720338 0.23115606 -0.75913113 -0.72363505 -515.08325 0 380000 -515.08325 -515.08325 0.085329559 0.11483375 0.061444594 0.079710328 -515.08325 0 380100 -515.08325 -515.08325 0.0034100965 0.0033770389 0.0021630309 0.0046902197 -515.08325 0 380200 -515.08325 -515.08325 0.00017377567 2.2764273e-05 0.00083498394 -0.0003364212 -515.08325 0 380300 -515.08325 -515.08325 -7.8998636e-08 -5.6227045e-07 -7.1584778e-07 1.0411223e-06 -515.08325 0 380304 -515.08325 -515.08325 1.3340375e-06 1.3375301e-06 2.196512e-06 4.6807051e-07 -515.08325 0 Loop time of 0.89331 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 = -515.080450538 -515.083248027 -515.083248027 Force two-norm initial, final = 0.726544 2.07539e-09 Force max component initial, final = 0.608687 1.73606e-09 Final line search alpha, max atom move = 1 1.73606e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76151 | 0.76151 | 0.76151 | 0.0 | 85.25 Neigh | 0.030869 | 0.030869 | 0.030869 | 0.0 | 3.46 Comm | 0.026303 | 0.026303 | 0.026303 | 0.0 | 2.94 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.08 Other | | 0.0737 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24834 ave 24834 max 24834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24834 Ave neighs/atom = 214.086 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380304 -514.93875 -514.93875 223.83968 -294.79054 144.07113 822.23845 -514.93875 0 380400 -514.94185 -514.94185 -15.501377 -10.133499 -12.008942 -24.361689 -514.94185 0 380500 -514.94186 -514.94186 -0.44250283 -0.37113845 0.69747513 -1.6538452 -514.94186 0 380600 -514.94186 -514.94186 0.073295446 0.23513987 -0.15451985 0.13926632 -514.94186 0 380700 -514.94186 -514.94186 -0.016960335 -0.035244895 -0.013912387 -0.0017237244 -514.94186 0 380800 -514.94186 -514.94186 -0.00012749257 0.00096773322 0.00039342304 -0.001743634 -514.94186 0 380900 -514.94186 -514.94186 -1.0782382e-06 -9.493157e-07 -1.429207e-06 -8.5619192e-07 -514.94186 0 380930 -514.94186 -514.94186 -1.9690347e-07 -1.745539e-07 -1.4304291e-07 -2.731136e-07 -514.94186 0 Loop time of 0.752352 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 = -514.938745586 -514.941858919 -514.941858919 Force two-norm initial, final = 0.735909 3.30685e-10 Force max component initial, final = 0.649924 2.15862e-10 Final line search alpha, max atom move = 1 2.15862e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63122 | 0.63122 | 0.63122 | 0.0 | 83.90 Neigh | 0.036094 | 0.036094 | 0.036094 | 0.0 | 4.80 Comm | 0.022249 | 0.022249 | 0.022249 | 0.0 | 2.96 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.08 Other | | 0.06205 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24812 ave 24812 max 24812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24812 Ave neighs/atom = 213.897 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380930 -514.81314 -514.81314 254.17681 -184.6743 130.20855 816.99617 -514.81314 0 381000 -514.8161 -514.8161 12.898092 31.857503 24.255005 -17.418233 -514.8161 0 381100 -514.81617 -514.81617 0.89801385 -0.90393919 3.3461561 0.25182462 -514.81617 0 381200 -514.81617 -514.81617 -1.0955741 0.55813415 -1.1803415 -2.664515 -514.81617 0 381300 -514.81617 -514.81617 0.14881342 -0.071715119 -1.0847395 1.6028949 -514.81617 0 381400 -514.81617 -514.81617 8.1614173e-05 -0.001395777 0.002156755 -0.00051613544 -514.81617 0 381500 -514.81617 -514.81617 8.243321e-06 -0.00021526331 7.0502347e-05 0.00016949093 -514.81617 0 381600 -514.81617 -514.81617 4.4545532e-05 2.9990631e-05 3.4165401e-05 6.9480564e-05 -514.81617 0 381700 -514.81617 -514.81617 -8.2369738e-08 -5.8047624e-08 -1.3410269e-07 -5.4958901e-08 -514.81617 0 381756 -514.81617 -514.81617 -5.3026933e-08 -2.5438037e-08 -8.9245263e-08 -4.4397498e-08 -514.81617 0 Loop time of 0.967141 on 1 procs for 826 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.813140174 -514.816173153 -514.816173153 Force two-norm initial, final = 0.703983 8.62617e-11 Force max component initial, final = 0.645971 7.05849e-11 Final line search alpha, max atom move = 1 7.05849e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82664 | 0.82664 | 0.82664 | 0.0 | 85.47 Neigh | 0.029212 | 0.029212 | 0.029212 | 0.0 | 3.02 Comm | 0.028505 | 0.028505 | 0.028505 | 0.0 | 2.95 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.08 Other | | 0.08181 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381756 -514.71059 -514.71059 258.43537 -83.10752 107.42888 750.98475 -514.71059 0 381800 -514.71301 -514.71301 -33.317999 -56.797066 -72.916869 29.759938 -514.71301 0 381900 -514.71312 -514.71312 -4.2548509 -3.8299764 -14.973729 6.0391523 -514.71312 0 382000 -514.71312 -514.71312 2.1150436 1.1231123 3.0578999 2.1641186 -514.71312 0 382100 -514.71312 -514.71312 0.43752775 0.48326146 0.19753927 0.63178251 -514.71312 0 382200 -514.71312 -514.71312 -0.035773832 0.0087007873 -0.072397118 -0.043625165 -514.71312 0 382289 -514.71312 -514.71312 0.01548974 0.033991275 0.0057637945 0.0067141497 -514.71312 0 Loop time of 0.619922 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.710594179 -514.713123366 -514.713123366 Force two-norm initial, final = 0.632204 2.84771e-05 Force max component initial, final = 0.593977 2.68944e-05 Final line search alpha, max atom move = 1 2.68944e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5045 | 0.5045 | 0.5045 | 0.0 | 81.38 Neigh | 0.04843 | 0.04843 | 0.04843 | 0.0 | 7.81 Comm | 0.019107 | 0.019107 | 0.019107 | 0.0 | 3.08 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.07 Other | | 0.04733 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382289 -514.63522 -514.63522 228.22424 -19.883249 78.462353 626.09362 -514.63522 0 382300 -514.63636 -514.63636 46.995455 45.270102 44.275828 51.440434 -514.63636 0 382400 -514.63693 -514.63693 -1.1221776 3.7296292 -0.95008456 -6.1460774 -514.63693 0 382500 -514.63693 -514.63693 0.24086861 0.70227743 0.19119701 -0.17086861 -514.63693 0 382600 -514.63693 -514.63693 0.04077865 0.058756341 0.022838385 0.040741224 -514.63693 0 382700 -514.63693 -514.63693 1.267411e-05 -0.00032725357 9.586765e-05 0.00026940825 -514.63693 0 382800 -514.63693 -514.63693 2.9198632e-07 1.1500494e-07 5.1508677e-07 2.4586725e-07 -514.63693 0 382886 -514.63693 -514.63693 3.650309e-10 -2.60807e-11 -4.720946e-10 1.593268e-09 -514.63693 0 Loop time of 0.673313 on 1 procs for 597 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.635224864 -514.636931006 -514.636931006 Force two-norm initial, final = 0.520659 9.07953e-12 Force max component initial, final = 0.495368 1.85838e-12 Final line search alpha, max atom move = 1 1.85838e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56792 | 0.56792 | 0.56792 | 0.0 | 84.35 Neigh | 0.030953 | 0.030953 | 0.030953 | 0.0 | 4.60 Comm | 0.019664 | 0.019664 | 0.019664 | 0.0 | 2.92 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.04 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.08 Other | | 0.05398 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24804 ave 24804 max 24804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24804 Ave neighs/atom = 213.828 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382886 -514.5888 -514.5888 169.27142 5.469459 47.846419 454.49839 -514.5888 0 382900 -514.58938 -514.58938 27.837777 29.10597 20.484141 33.923219 -514.58938 0 383000 -514.58962 -514.58962 0.68054845 0.81752295 0.54996719 0.67415521 -514.58962 0 383100 -514.58963 -514.58963 -0.88188241 -0.12262221 -2.3237732 -0.19925183 -514.58963 0 383200 -514.58963 -514.58963 -0.15088037 -0.23943432 -0.17415992 -0.039046883 -514.58963 0 383300 -514.58963 -514.58963 0.00074188121 0.012029192 -0.010371507 0.00056795824 -514.58963 0 383400 -514.58963 -514.58963 0.00020087647 0.00038365492 0.00088114628 -0.0006621718 -514.58963 0 383457 -514.58963 -514.58963 -9.3111031e-05 -3.7603894e-05 -8.2864684e-05 -0.00015886452 -514.58963 0 Loop time of 0.671453 on 1 procs for 571 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.588795978 -514.589625561 -514.589625561 Force two-norm initial, final = 0.374301 1.50304e-07 Force max component initial, final = 0.359711 1.25733e-07 Final line search alpha, max atom move = 1 1.25733e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5758 | 0.5758 | 0.5758 | 0.0 | 85.75 Neigh | 0.020196 | 0.020196 | 0.020196 | 0.0 | 3.01 Comm | 0.018973 | 0.018973 | 0.018973 | 0.0 | 2.83 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.08 Other | | 0.0558 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24791 ave 24791 max 24791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24791 Ave neighs/atom = 213.716 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 : 383457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383457 -514.57159 -514.57159 96.536004 14.22464 19.89791 255.48546 -514.57159 0 383500 -514.57178 -514.57178 9.0251447 11.960975 10.023229 5.0912302 -514.57178 0 383600 -514.5718 -514.5718 -0.11496094 -0.28712212 0.00022949427 -0.057990198 -514.5718 0 383700 -514.5718 -514.5718 -0.093211978 -0.39042717 0.11099044 -0.00019920479 -514.5718 0 383800 -514.5718 -514.5718 -0.0022857932 0.0021073766 0.0035459664 -0.012510723 -514.5718 0 383900 -514.5718 -514.5718 -0.00032445094 -0.00030952998 -0.00032209246 -0.00034173039 -514.5718 0 384000 -514.5718 -514.5718 5.3598646e-08 1.0311895e-06 -7.8310639e-07 -8.7287184e-08 -514.5718 0 384100 -514.5718 -514.5718 5.3756114e-09 6.9676832e-09 -1.4702668e-09 1.0629418e-08 -514.5718 0 384131 -514.5718 -514.5718 5.9362024e-10 2.5824045e-09 1.6884266e-09 -2.4899704e-09 -514.5718 0 Loop time of 0.845288 on 1 procs for 674 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 = -514.571591452 -514.5717994 -514.5717994 Force two-norm initial, final = 0.2075 6.45145e-12 Force max component initial, final = 0.202249 2.04452e-12 Final line search alpha, max atom move = 1 2.04452e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72361 | 0.72361 | 0.72361 | 0.0 | 85.61 Neigh | 0.024668 | 0.024668 | 0.024668 | 0.0 | 2.92 Comm | 0.024102 | 0.024102 | 0.024102 | 0.0 | 2.85 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.08 Other | | 0.07202 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24771 ave 24771 max 24771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24771 Ave neighs/atom = 213.543 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 : 384131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384131 -514.58327 -514.58327 19.319326 18.906153 -4.9717641 44.02359 -514.58327 0 384200 -514.5833 -514.5833 8.0345694 11.03895 2.5789469 10.485811 -514.5833 0 384300 -514.5833 -514.5833 -0.27259932 -0.2551624 -0.30572548 -0.25691008 -514.5833 0 384400 -514.5833 -514.5833 -0.7468229 -1.0937616 -0.46021995 -0.68648712 -514.5833 0 384500 -514.5833 -514.5833 1.4655277 1.7476907 1.1960906 1.4528018 -514.5833 0 384600 -514.5833 -514.5833 0.045265206 -0.080595526 0.088775667 0.12761548 -514.5833 0 384700 -514.5833 -514.5833 0.0090811335 0.0088022618 0.012172897 0.006268242 -514.5833 0 384800 -514.5833 -514.5833 5.0647452e-05 2.8602214e-05 0.00010072057 2.2619568e-05 -514.5833 0 384900 -514.5833 -514.5833 -1.819925e-06 -1.8030258e-06 -1.9439211e-06 -1.712828e-06 -514.5833 0 385000 -514.5833 -514.5833 -8.1689279e-09 -1.3734764e-08 -4.7667922e-09 -6.0052271e-09 -514.5833 0 385009 -514.5833 -514.5833 -1.3250458e-09 -3.1994639e-09 5.1092016e-09 -5.8848751e-09 -514.5833 0 Loop time of 1.03373 on 1 procs for 878 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.583265858 -514.583299905 -514.583299905 Force two-norm initial, final = 0.0471269 1.08233e-11 Force max component initial, final = 0.0348543 4.65914e-12 Final line search alpha, max atom move = 1 4.65914e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90794 | 0.90794 | 0.90794 | 0.0 | 87.83 Neigh | 0.0070651 | 0.0070651 | 0.0070651 | 0.0 | 0.68 Comm | 0.028637 | 0.028637 | 0.028637 | 0.0 | 2.77 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.08 Other | | 0.089 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24779 ave 24779 max 24779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24779 Ave neighs/atom = 213.612 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 : 385009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385009 -514.62319 -514.62319 -65.264518 10.314361 -31.534641 -174.57327 -514.62319 0 385100 -514.62355 -514.62355 -14.24507 -1.0062429 -23.535875 -18.193094 -514.62355 0 385200 -514.62355 -514.62355 2.2285811 4.068382 2.1001583 0.51720293 -514.62355 0 385300 -514.62355 -514.62355 0.009252139 0.053361194 -0.11808371 0.092478931 -514.62355 0 385400 -514.62355 -514.62355 -1.4280114e-05 -0.00049585759 -9.1019764e-06 0.00046211923 -514.62355 0 385500 -514.62355 -514.62355 -1.3689043e-07 2.0099769e-06 1.5207861e-06 -3.9414344e-06 -514.62355 0 385547 -514.62355 -514.62355 3.3921696e-09 1.7811867e-08 -5.7323811e-09 -1.9029773e-09 -514.62355 0 Loop time of 0.616911 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.623191809 -514.62355233 -514.62355233 Force two-norm initial, final = 0.161744 1.63618e-11 Force max component initial, final = 0.138213 1.41006e-11 Final line search alpha, max atom move = 1 1.41006e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52261 | 0.52261 | 0.52261 | 0.0 | 84.71 Neigh | 0.027317 | 0.027317 | 0.027317 | 0.0 | 4.43 Comm | 0.01779 | 0.01779 | 0.01779 | 0.0 | 2.88 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.08 Other | | 0.04861 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24779 ave 24779 max 24779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24779 Ave neighs/atom = 213.612 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 : 385547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385547 -514.69057 -514.69057 -147.15091 5.7806126 -60.051959 -387.18139 -514.69057 0 385600 -514.6916 -514.6916 -11.980648 -20.395444 -15.458351 -0.08814987 -514.6916 0 385700 -514.69167 -514.69167 -1.8686566 -0.98805708 -1.8861366 -2.7317761 -514.69167 0 385800 -514.69167 -514.69167 0.3343015 0.35933737 0.31471704 0.32885008 -514.69167 0 385887 -514.69167 -514.69167 -0.0062768277 -0.004370757 -0.004444294 -0.010015432 -514.69167 0 Loop time of 0.402452 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 = -514.690568427 -514.691671588 -514.691671588 Force two-norm initial, final = 0.337088 1.1927e-05 Force max component initial, final = 0.306504 7.92836e-06 Final line search alpha, max atom move = 1 7.92836e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32208 | 0.32208 | 0.32208 | 0.0 | 80.03 Neigh | 0.037753 | 0.037753 | 0.037753 | 0.0 | 9.38 Comm | 0.01257 | 0.01257 | 0.01257 | 0.0 | 3.12 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.07 Other | | 0.0297 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385887 -514.78402 -514.78402 -208.10289 35.201177 -87.611817 -571.89803 -514.78402 0 385900 -514.7855 -514.7855 7.3862504 -48.418945 -41.0415 111.6192 -514.7855 0 386000 -514.78601 -514.78601 -25.224192 43.522672 -29.341844 -89.853406 -514.78601 0 386100 -514.78603 -514.78603 4.456473 6.0055914 4.492112 2.8717155 -514.78603 0 386200 -514.78603 -514.78603 0.17597437 0.11631553 0.30063461 0.11097297 -514.78603 0 386300 -514.78603 -514.78603 0.0025110844 0.0065891878 0.021863361 -0.020919295 -514.78603 0 386400 -514.78603 -514.78603 1.9732231e-06 1.5199468e-05 1.2717802e-05 -2.1997601e-05 -514.78603 0 386500 -514.78603 -514.78603 9.6768054e-07 1.3630741e-06 6.3885195e-07 9.0111561e-07 -514.78603 0 386526 -514.78603 -514.78603 6.3260972e-10 1.7425007e-09 1.468262e-09 -1.3129336e-09 -514.78603 0 Loop time of 0.821214 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 = -514.784022438 -514.786032629 -514.786032629 Force two-norm initial, final = 0.491283 9.71053e-12 Force max component initial, final = 0.45263 2.92044e-12 Final line search alpha, max atom move = 1 2.92044e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67949 | 0.67949 | 0.67949 | 0.0 | 82.74 Neigh | 0.049984 | 0.049984 | 0.049984 | 0.0 | 6.09 Comm | 0.024405 | 0.024405 | 0.024405 | 0.0 | 2.97 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.08 Other | | 0.06655 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24791 ave 24791 max 24791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24791 Ave neighs/atom = 213.716 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386526 -514.90069 -514.90069 -239.03236 104.75804 -110.90733 -710.9478 -514.90069 0 386600 -514.90341 -514.90341 -5.8533862 -3.4350808 -4.5971169 -9.527961 -514.90341 0 386700 -514.90346 -514.90346 -0.099301059 -1.1690685 -1.1626162 2.0337816 -514.90346 0 386800 -514.90346 -514.90346 0.26003742 -0.03335642 0.39265706 0.42081162 -514.90346 0 386900 -514.90346 -514.90346 -0.011211656 -0.011604157 -0.012919123 -0.0091116867 -514.90346 0 387000 -514.90346 -514.90346 1.0072019e-06 2.1676953e-06 2.5988001e-06 -1.7448898e-06 -514.90346 0 387100 -514.90346 -514.90346 -7.0589311e-09 -5.4444234e-09 -6.5255225e-09 -9.2068473e-09 -514.90346 0 387116 -514.90346 -514.90346 2.0459175e-09 1.2938389e-09 -5.2071496e-10 5.3646285e-09 -514.90346 0 Loop time of 0.730267 on 1 procs for 590 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.900689184 -514.903460292 -514.903460292 Force two-norm initial, final = 0.611606 6.28026e-12 Force max component initial, final = 0.562516 4.24468e-12 Final line search alpha, max atom move = 1 4.24468e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61117 | 0.61117 | 0.61117 | 0.0 | 83.69 Neigh | 0.038166 | 0.038166 | 0.038166 | 0.0 | 5.23 Comm | 0.021293 | 0.021293 | 0.021293 | 0.0 | 2.92 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.09 Other | | 0.05883 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24815 ave 24815 max 24815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24815 Ave neighs/atom = 213.922 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387116 -515.03521 -515.03521 -242.4501 193.8934 -127.22655 -794.01715 -515.03521 0 387200 -515.0383 -515.0383 14.377791 -32.352982 35.368729 40.117625 -515.0383 0 387300 -515.03837 -515.03837 -6.2086172 -4.4599304 -3.6680117 -10.49791 -515.03837 0 387400 -515.03837 -515.03837 0.15097404 0.13453988 1.3912252 -1.0728429 -515.03837 0 387500 -515.03837 -515.03837 0.0016537042 0.038665037 0.062708397 -0.096412321 -515.03837 0 387600 -515.03837 -515.03837 0.02681114 0.062733235 -0.0156097 0.033309885 -515.03837 0 387700 -515.03837 -515.03837 -0.024061097 -0.018346584 -0.030328675 -0.023508033 -515.03837 0 387800 -515.03837 -515.03837 -1.235822e-05 -0.00081815233 0.00095571853 -0.00017464085 -515.03837 0 387845 -515.03837 -515.03837 -0.00010167852 -0.0012731958 -0.0020095576 0.0029777179 -515.03837 0 Loop time of 0.882272 on 1 procs for 729 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.035208136 -515.038373764 -515.038373764 Force two-norm initial, final = 0.6919 3.03776e-06 Force max component initial, final = 0.628039 2.3554e-06 Final line search alpha, max atom move = 1 2.3554e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73373 | 0.73373 | 0.73373 | 0.0 | 83.16 Neigh | 0.051717 | 0.051717 | 0.051717 | 0.0 | 5.86 Comm | 0.025953 | 0.025953 | 0.025953 | 0.0 | 2.94 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.08 Other | | 0.06997 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387845 -515.17944 -515.17944 -224.46875 282.82126 -136.25082 -819.9767 -515.17944 0 387900 -515.18238 -515.18238 -35.143216 -25.99328 13.854071 -93.290439 -515.18238 0 388000 -515.18257 -515.18257 3.7534174 -0.028005525 6.4395124 4.8487452 -515.18257 0 388100 -515.18257 -515.18257 3.1332537 3.1338772 4.299543 1.9663409 -515.18257 0 388200 -515.18257 -515.18257 -0.95367622 -0.89153345 -0.93632763 -1.0331676 -515.18257 0 388300 -515.18257 -515.18257 0.11104496 0.17705225 -0.065040304 0.22112294 -515.18257 0 388400 -515.18257 -515.18257 0.011384421 0.0041552258 0.016714539 0.013283497 -515.18257 0 388500 -515.18257 -515.18257 0.0001027193 0.00012148782 0.0001132983 7.3371781e-05 -515.18257 0 388600 -515.18257 -515.18257 -4.6382386e-05 -6.1571958e-05 -4.3039617e-05 -3.4535583e-05 -515.18257 0 388654 -515.18257 -515.18257 5.4118516e-08 -3.5377264e-08 5.6529024e-08 1.4120379e-07 -515.18257 0 Loop time of 0.991411 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 = -515.179444841 -515.182572225 -515.182572225 Force two-norm initial, final = 0.730499 1.27005e-10 Force max component initial, final = 0.648368 1.11662e-10 Final line search alpha, max atom move = 1 1.11662e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83888 | 0.83888 | 0.83888 | 0.0 | 84.61 Neigh | 0.042551 | 0.042551 | 0.042551 | 0.0 | 4.29 Comm | 0.028651 | 0.028651 | 0.028651 | 0.0 | 2.89 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.08 Other | | 0.08039 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24841 ave 24841 max 24841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24841 Ave neighs/atom = 214.147 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388654 -515.32309 -515.32309 -192.85869 350.64267 -136.43192 -792.78682 -515.32309 0 388700 -515.32569 -515.32569 -5.8205881 -11.615307 10.147957 -15.994414 -515.32569 0 388800 -515.32579 -515.32579 -3.6047409 -12.938673 7.3944829 -5.2700324 -515.32579 0 388900 -515.3258 -515.3258 9.3258047 3.7207919 17.804293 6.4523294 -515.3258 0 389000 -515.32581 -515.32581 -1.1560425 -0.086573563 -5.958547 2.5769929 -515.32581 0 389100 -515.32581 -515.32581 0.22401806 0.19773541 0.21920495 0.25511382 -515.32581 0 389171 -515.32581 -515.32581 -0.00073614664 -0.000302607 -0.0004126679 -0.001493165 -515.32581 0 Loop time of 0.674128 on 1 procs for 517 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 = -515.323093726 -515.325806919 -515.325806919 Force two-norm initial, final = 0.725976 1.26346e-06 Force max component initial, final = 0.626695 1.18048e-06 Final line search alpha, max atom move = 1 1.18048e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53508 | 0.53508 | 0.53508 | 0.0 | 79.37 Neigh | 0.066215 | 0.066215 | 0.066215 | 0.0 | 9.82 Comm | 0.021027 | 0.021027 | 0.021027 | 0.0 | 3.12 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.08 Other | | 0.05118 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 Neighbor list builds = 124 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389171 -515.4547 -515.4547 -152.82863 380.18623 -125.28402 -713.38809 -515.4547 0 389200 -515.45654 -515.45654 -16.658775 -16.254751 -34.015152 0.29357752 -515.45654 0 389300 -515.45672 -515.45672 -1.3434192 -11.182814 -12.77912 19.931676 -515.45672 0 389400 -515.45674 -515.45674 0.48881979 1.2761596 -0.02067185 0.21097158 -515.45674 0 389500 -515.45674 -515.45674 0.58059581 -0.2317801 1.0114078 0.96215971 -515.45674 0 389600 -515.45674 -515.45674 -0.16246022 -0.011292625 -0.20617488 -0.26991314 -515.45674 0 389700 -515.45674 -515.45674 -0.072942356 -0.14830907 -0.0044868342 -0.066031167 -515.45674 0 389800 -515.45674 -515.45674 -0.05330977 -0.11301537 -0.021382088 -0.02553185 -515.45674 0 389900 -515.45674 -515.45674 -0.00364728 -0.0036454278 -0.0038170905 -0.0034793217 -515.45674 0 390000 -515.45674 -515.45674 -8.3211765e-07 -5.1492735e-07 -1.1607939e-06 -8.2063173e-07 -515.45674 0 390054 -515.45674 -515.45674 1.0266933e-07 1.1566951e-07 1.3279857e-07 5.9539906e-08 -515.45674 0 Loop time of 1.06304 on 1 procs for 883 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.454699963 -515.456738144 -515.456738144 Force two-norm initial, final = 0.672865 1.49972e-10 Force max component initial, final = 0.563802 1.04944e-10 Final line search alpha, max atom move = 1 1.04944e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88785 | 0.88785 | 0.88785 | 0.0 | 83.52 Neigh | 0.05976 | 0.05976 | 0.05976 | 0.0 | 5.62 Comm | 0.031046 | 0.031046 | 0.031046 | 0.0 | 2.92 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.08 Other | | 0.08337 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 Neighbor list builds = 113 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390054 -515.5629 -515.5629 -112.18109 356.38751 -105.06065 -587.87013 -515.5629 0 390100 -515.5641 -515.5641 10.639817 5.3239794 7.6501482 18.945324 -515.5641 0 390200 -515.56417 -515.56417 0.037990602 0.32833104 -0.24590239 0.031543157 -515.56417 0 390300 -515.56417 -515.56417 -0.035023218 0.0049334761 -0.1722319 0.062228767 -515.56417 0 390400 -515.56417 -515.56417 -0.32166391 -0.6072316 0.14458402 -0.50234415 -515.56417 0 390492 -515.56417 -515.56417 0.0023885401 -0.0020472599 -0.007035243 0.016248123 -515.56417 0 Loop time of 0.538286 on 1 procs for 438 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.562897391 -515.564172736 -515.564172736 Force two-norm initial, final = 0.568816 1.4125e-05 Force max component initial, final = 0.464523 1.28406e-05 Final line search alpha, max atom move = 1 1.28406e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45359 | 0.45359 | 0.45359 | 0.0 | 84.27 Neigh | 0.025012 | 0.025012 | 0.025012 | 0.0 | 4.65 Comm | 0.015651 | 0.015651 | 0.015651 | 0.0 | 2.91 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.08 Other | | 0.04353 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24862 ave 24862 max 24862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24862 Ave neighs/atom = 214.328 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390492 -515.63788 -515.63788 -77.89654 273.59825 -80.406176 -426.88169 -515.63788 0 390500 -515.63826 -515.63826 -1.2523571 31.334846 16.432134 -51.524051 -515.63826 0 390600 -515.63848 -515.63848 10.221856 19.668565 2.1955296 8.8014739 -515.63848 0 390700 -515.63848 -515.63848 -2.0146048 -3.7345576 1.4752465 -3.7845032 -515.63848 0 390800 -515.63848 -515.63848 1.7402525 3.1667512 3.2786778 -1.2246714 -515.63848 0 390900 -515.63848 -515.63848 0.0061159685 -0.037355438 0.040169837 0.015533507 -515.63848 0 391000 -515.63848 -515.63848 0.016595893 0.051437777 0.019330239 -0.020980337 -515.63848 0 391100 -515.63848 -515.63848 0.088093853 0.20197286 0.0065652996 0.0557434 -515.63848 0 391200 -515.63848 -515.63848 0.0051448872 -0.035917703 0.083311429 -0.031959064 -515.63848 0 391300 -515.63848 -515.63848 3.2742812e-05 -3.7592218e-05 -0.00011252419 0.00024834484 -515.63848 0 391393 -515.63848 -515.63848 -2.2561321e-07 -3.2388058e-07 -1.5113105e-07 -2.0182801e-07 -515.63848 0 Loop time of 1.0718 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.637882061 -515.638484517 -515.638484517 Force two-norm initial, final = 0.417418 5.59619e-10 Force max component initial, final = 0.337272 2.55832e-10 Final line search alpha, max atom move = 1 2.55832e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93548 | 0.93548 | 0.93548 | 0.0 | 87.28 Neigh | 0.016272 | 0.016272 | 0.016272 | 0.0 | 1.52 Comm | 0.029679 | 0.029679 | 0.029679 | 0.0 | 2.77 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.08 Other | | 0.08929 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 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 : 391393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391393 -515.67262 -515.67262 -48.86939 144.56309 -50.969869 -240.20139 -515.67262 0 391400 -515.67271 -515.67271 16.932732 8.1311901 11.046432 31.620574 -515.67271 0 391500 -515.67277 -515.67277 -2.341173 -10.542022 -4.5817855 8.1002883 -515.67277 0 391600 -515.67277 -515.67277 -0.58862411 -2.9360665 3.7745754 -2.6043813 -515.67277 0 391700 -515.67277 -515.67277 1.3855279 2.9122351 -0.21037876 1.4547273 -515.67277 0 391800 -515.67277 -515.67277 0.0057547407 0.022651278 0.052716294 -0.058103349 -515.67277 0 391900 -515.67277 -515.67277 0.0016400041 0.0007138825 0.0028158965 0.0013902333 -515.67277 0 391942 -515.67277 -515.67277 0.00068438996 0.00072849351 0.00068913962 0.00063553676 -515.67277 0 Loop time of 0.675868 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 = -515.672615751 -515.672770652 -515.672770652 Force two-norm initial, final = 0.229727 1.23277e-06 Force max component initial, final = 0.189764 5.75451e-07 Final line search alpha, max atom move = 1 5.75451e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57033 | 0.57033 | 0.57033 | 0.0 | 84.38 Neigh | 0.030775 | 0.030775 | 0.030775 | 0.0 | 4.55 Comm | 0.019469 | 0.019469 | 0.019469 | 0.0 | 2.88 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.08 Other | | 0.05464 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24862 ave 24862 max 24862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24862 Ave neighs/atom = 214.328 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391942 -515.66362 -515.66362 -22.051919 -10.079273 -17.329438 -38.747047 -515.66362 0 392000 -515.66364 -515.66364 -0.76348712 -0.73362921 -0.69739953 -0.85943261 -515.66364 0 392100 -515.66364 -515.66364 -0.20075707 -0.64246114 0.0048469345 0.035342984 -515.66364 0 392200 -515.66364 -515.66364 0.049702531 -0.049959805 0.36184681 -0.16277942 -515.66364 0 392300 -515.66364 -515.66364 -0.39765392 -0.40121171 -0.24420289 -0.54754718 -515.66364 0 392400 -515.66364 -515.66364 0.0022118907 -0.0092698038 0.0090759396 0.0068295362 -515.66364 0 392414 -515.66364 -515.66364 0.003441002 -0.0044582097 0.0078571421 0.0069240737 -515.66364 0 Loop time of 0.559488 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 = -515.663617756 -515.663638395 -515.663638395 Force two-norm initial, final = 0.0417968 1.05741e-05 Force max component initial, final = 0.0306097 6.20698e-06 Final line search alpha, max atom move = 1 6.20698e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49315 | 0.49315 | 0.49315 | 0.0 | 88.14 Neigh | 0.0037513 | 0.0037513 | 0.0037513 | 0.0 | 0.67 Comm | 0.015116 | 0.015116 | 0.015116 | 0.0 | 2.70 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.08 Other | | 0.04691 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24861 ave 24861 max 24861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24861 Ave neighs/atom = 214.319 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 : 392414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392414 -515.61136 -515.61136 4.8958666 -166.91178 18.200832 163.39854 -515.61136 0 392500 -515.61159 -515.61159 0.529426 -1.4549036 0.90345303 2.1397286 -515.61159 0 392600 -515.61159 -515.61159 3.9566933 5.3044986 5.1960313 1.3695499 -515.61159 0 392700 -515.61159 -515.61159 -0.33743158 -0.28330017 0.21163909 -0.94063365 -515.61159 0 392800 -515.61159 -515.61159 -0.001360657 0.097496661 0.039098565 -0.1406772 -515.61159 0 392900 -515.61159 -515.61159 -0.078951797 -0.061980663 -0.0015297171 -0.17334501 -515.61159 0 393000 -515.61159 -515.61159 0.055129098 0.11929153 -0.00026250414 0.046358268 -515.61159 0 393100 -515.61159 -515.61159 -0.0015958929 -0.0014524608 -0.0018978676 -0.0014373504 -515.61159 0 393156 -515.61159 -515.61159 2.9763669e-05 3.6517906e-05 3.521496e-05 1.7558141e-05 -515.61159 0 Loop time of 0.850479 on 1 procs for 742 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.611363378 -515.611587671 -515.611587671 Force two-norm initial, final = 0.199443 1.02113e-07 Force max component initial, final = 0.131857 2.88515e-08 Final line search alpha, max atom move = 1 2.88515e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74439 | 0.74439 | 0.74439 | 0.0 | 87.53 Neigh | 0.01218 | 0.01218 | 0.01218 | 0.0 | 1.43 Comm | 0.023311 | 0.023311 | 0.023311 | 0.0 | 2.74 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.03 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.08 Other | | 0.06966 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24869 ave 24869 max 24869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24869 Ave neighs/atom = 214.388 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 : 393156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393156 -515.5202 -515.5202 34.195021 -302.39378 52.826928 352.15191 -515.5202 0 393200 -515.5209 -515.5209 18.160868 11.420806 21.001734 22.060063 -515.5209 0 393300 -515.52092 -515.52092 0.21238691 1.1312622 -2.8820337 2.3879323 -515.52092 0 393400 -515.52092 -515.52092 -0.08583157 -0.2229664 0.42723308 -0.4617614 -515.52092 0 393500 -515.52092 -515.52092 -0.089225757 0.4715775 -0.43253176 -0.30672301 -515.52092 0 393600 -515.52092 -515.52092 0.0011088676 0.012200752 -0.013353099 0.0044789495 -515.52092 0 393700 -515.52092 -515.52092 9.3071946e-06 -3.5599163e-05 0.00013920645 -7.5685703e-05 -515.52092 0 393800 -515.52092 -515.52092 3.8642781e-07 -8.4075794e-07 -4.7157512e-06 6.7157926e-06 -515.52092 0 393867 -515.52092 -515.52092 7.7289532e-09 -2.6049196e-10 1.1975252e-08 1.14721e-08 -515.52092 0 Loop time of 0.839071 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 = energy tolerance Energy initial, next-to-last, final = -515.52020041 -515.520919451 -515.520919451 Force two-norm initial, final = 0.389933 7.44697e-11 Force max component initial, final = 0.278198 1.80532e-11 Final line search alpha, max atom move = 1 1.80532e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72507 | 0.72507 | 0.72507 | 0.0 | 86.41 Neigh | 0.020915 | 0.020915 | 0.020915 | 0.0 | 2.49 Comm | 0.023579 | 0.023579 | 0.023579 | 0.0 | 2.81 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.08 Other | | 0.06865 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 214.207 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 : 393867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393867 -515.39783 -515.39783 69.848117 -394.29058 85.111171 518.72376 -515.39783 0 393900 -515.39917 -515.39917 -52.159288 -34.413999 -50.156482 -71.907382 -515.39917 0 394000 -515.39923 -515.39923 -4.3828774 -10.737535 2.9989372 -5.4100348 -515.39923 0 394100 -515.39923 -515.39923 -0.2448953 -0.10063985 -0.47057175 -0.16347431 -515.39923 0 394200 -515.39923 -515.39923 -0.042170943 -0.050404644 -0.075947626 -0.00016055984 -515.39923 0 394300 -515.39923 -515.39923 -0.0045366488 -0.0048657289 -0.0041104598 -0.0046337577 -515.39923 0 394400 -515.39923 -515.39923 -1.8841739e-05 -2.8484057e-05 -1.1488849e-05 -1.655231e-05 -515.39923 0 394500 -515.39923 -515.39923 -1.3446015e-07 -7.1191375e-07 3.6932714e-08 2.716006e-07 -515.39923 0 394600 -515.39923 -515.39923 -3.8812416e-08 -4.882626e-08 -3.7829814e-08 -2.9781173e-08 -515.39923 0 394691 -515.39923 -515.39923 4.7143012e-09 8.8345049e-09 2.4023781e-09 2.9060207e-09 -515.39923 0 Loop time of 0.945506 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.39782882 -515.399234598 -515.399234598 Force two-norm initial, final = 0.546506 7.91945e-12 Force max component initial, final = 0.409812 6.98176e-12 Final line search alpha, max atom move = 1 6.98176e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81613 | 0.81613 | 0.81613 | 0.0 | 86.32 Neigh | 0.025384 | 0.025384 | 0.025384 | 0.0 | 2.68 Comm | 0.026576 | 0.026576 | 0.026576 | 0.0 | 2.81 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.08 Other | | 0.07646 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 214.207 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 : 394691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394691 -515.25448 -515.25448 114.99403 -426.79454 113.35175 658.42489 -515.25448 0 394700 -515.25621 -515.25621 95.217506 217.95832 -30.279331 97.973532 -515.25621 0 394800 -515.25664 -515.25664 -20.387074 -7.4292378 -27.844658 -25.887327 -515.25664 0 394900 -515.25665 -515.25665 -0.28644561 -1.3358289 -0.48420766 0.96069976 -515.25665 0 395000 -515.25665 -515.25665 0.23012424 -0.37661757 0.74429438 0.32269592 -515.25665 0 395100 -515.25665 -515.25665 0.0056600786 0.0058005988 0.0094377827 0.0017418542 -515.25665 0 395200 -515.25665 -515.25665 0.0012393728 0.0013350414 0.0010914607 0.0012916164 -515.25665 0 395300 -515.25665 -515.25665 2.0861868e-06 1.8131496e-06 3.6274013e-07 4.0826706e-06 -515.25665 0 395400 -515.25665 -515.25665 6.7038935e-09 -1.0847225e-08 4.1504363e-08 -1.0545457e-08 -515.25665 0 395440 -515.25665 -515.25665 6.3646994e-09 1.0468167e-08 8.5079219e-09 1.1800874e-10 -515.25665 0 Loop time of 0.875341 on 1 procs for 749 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.254484415 -515.256646896 -515.256646896 Force two-norm initial, final = 0.659449 1.41089e-11 Force max component initial, final = 0.520234 8.27422e-12 Final line search alpha, max atom move = 1 8.27422e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75026 | 0.75026 | 0.75026 | 0.0 | 85.71 Neigh | 0.029203 | 0.029203 | 0.029203 | 0.0 | 3.34 Comm | 0.024676 | 0.024676 | 0.024676 | 0.0 | 2.82 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.08 Other | | 0.07029 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24845 ave 24845 max 24845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24845 Ave neighs/atom = 214.181 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395440 -515.10184 -515.10184 166.47872 -399.65487 130.90871 768.18234 -515.10184 0 395500 -515.10465 -515.10465 -35.009785 -38.912773 -46.546443 -19.57014 -515.10465 0 395600 -515.10469 -515.10469 2.3772403 4.0133504 3.5535286 -0.43515816 -515.10469 0 395700 -515.1047 -515.1047 1.3593703 1.3753341 0.93934103 1.7634357 -515.1047 0 395800 -515.1047 -515.1047 -3.0869085 -2.406225 -3.6627829 -3.1917175 -515.1047 0 395900 -515.1047 -515.1047 -0.0027644508 -0.00079300756 0.00072123583 -0.0082215805 -515.1047 0 396000 -515.1047 -515.1047 -0.00015763655 -0.00040414597 0.00025967575 -0.00032843944 -515.1047 0 396039 -515.1047 -515.1047 3.6032607e-05 0.00020392784 -0.00031792986 0.00022209984 -515.1047 0 Loop time of 0.741486 on 1 procs for 599 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.101842623 -515.104699827 -515.104699827 Force two-norm initial, final = 0.729079 3.57707e-07 Force max component initial, final = 0.607051 2.51277e-07 Final line search alpha, max atom move = 1 2.51277e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60053 | 0.60053 | 0.60053 | 0.0 | 80.99 Neigh | 0.061162 | 0.061162 | 0.061162 | 0.0 | 8.25 Comm | 0.022674 | 0.022674 | 0.022674 | 0.0 | 3.06 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.07 Other | | 0.05646 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24833 ave 24833 max 24833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24833 Ave neighs/atom = 214.078 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396039 -514.95174 -514.95174 217.25742 -323.12838 135.0317 839.86895 -514.95174 0 396100 -514.95496 -514.95496 -13.509171 -12.838572 -18.937102 -8.751838 -514.95496 0 396200 -514.95507 -514.95507 -2.9120714 -3.8302212 -0.26426129 -4.6417316 -514.95507 0 396300 -514.95507 -514.95507 -1.8840972 -1.2585544 -2.3967852 -1.9969521 -514.95507 0 396400 -514.95508 -514.95508 -0.098913047 -0.090361096 0.01535765 -0.22173569 -514.95508 0 396500 -514.95508 -514.95508 -0.022916745 -0.036487101 -0.028594464 -0.0036686699 -514.95508 0 396600 -514.95508 -514.95508 -3.7038851e-06 0.00034661789 -0.00018199476 -0.00017573479 -514.95508 0 396635 -514.95508 -514.95508 0.00059126038 0.00067005303 0.00059207637 0.00051165175 -514.95508 0 Loop time of 0.678474 on 1 procs for 596 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.951735573 -514.955075369 -514.955075369 Force two-norm initial, final = 0.757724 8.16713e-07 Force max component initial, final = 0.663851 5.29859e-07 Final line search alpha, max atom move = 1 5.29859e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57839 | 0.57839 | 0.57839 | 0.0 | 85.25 Neigh | 0.026536 | 0.026536 | 0.026536 | 0.0 | 3.91 Comm | 0.019414 | 0.019414 | 0.019414 | 0.0 | 2.86 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.08 Other | | 0.05347 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24812 ave 24812 max 24812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24812 Ave neighs/atom = 213.897 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396635 -514.81477 -514.81477 255.32794 -218.59514 126.98178 857.5972 -514.81477 0 396700 -514.81813 -514.81813 9.3293027 40.665243 1.493788 -14.171123 -514.81813 0 396800 -514.81821 -514.81821 -1.0041306 -2.0405349 -0.68904008 -0.28281695 -514.81821 0 396900 -514.81822 -514.81822 0.42099305 0.1774206 1.1592635 -0.073704944 -514.81822 0 397000 -514.81822 -514.81822 0.05600201 0.039706185 0.35059491 -0.22229506 -514.81822 0 397100 -514.81822 -514.81822 -0.0015392701 0.00081612157 -0.0043878446 -0.0010460873 -514.81822 0 397200 -514.81822 -514.81822 -4.6562358e-05 0.00010241617 -0.00026944124 2.7337992e-05 -514.81822 0 397300 -514.81822 -514.81822 -3.2719754e-06 -6.2399683e-06 1.0747251e-05 -1.4323209e-05 -514.81822 0 397320 -514.81822 -514.81822 -6.6615045e-07 -7.5025373e-07 -7.5780581e-07 -4.903918e-07 -514.81822 0 Loop time of 0.825942 on 1 procs for 685 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.814772253 -514.818215324 -514.818215324 Force two-norm initial, final = 0.743946 1.11343e-09 Force max component initial, final = 0.678062 5.99347e-10 Final line search alpha, max atom move = 1 5.99347e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69384 | 0.69384 | 0.69384 | 0.0 | 84.01 Neigh | 0.040913 | 0.040913 | 0.040913 | 0.0 | 4.95 Comm | 0.023992 | 0.023992 | 0.023992 | 0.0 | 2.90 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.09 Other | | 0.06635 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397320 -514.69908 -514.69908 270.94311 -110.59134 109.75983 813.66085 -514.69908 0 397400 -514.70214 -514.70214 -6.8282177 5.9891947 -22.53679 -3.9370577 -514.70214 0 397500 -514.70216 -514.70216 0.92330258 2.1332405 -0.012706748 0.64937395 -514.70216 0 397600 -514.70216 -514.70216 0.39007025 0.47771522 0.45206313 0.2404324 -514.70216 0 397700 -514.70216 -514.70216 0.00019982241 0.005530431 -0.0033453218 -0.001585642 -514.70216 0 397800 -514.70216 -514.70216 6.2255134e-06 0.00033083556 -0.00030038836 -1.1770662e-05 -514.70216 0 397900 -514.70216 -514.70216 -7.4373868e-07 -1.8981119e-06 1.1474695e-06 -1.4805736e-06 -514.70216 0 397918 -514.70216 -514.70216 -2.1198638e-07 -2.5973877e-07 -2.2750829e-07 -1.4871209e-07 -514.70216 0 Loop time of 0.716847 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.69908008 -514.70216335 -514.70216335 Force two-norm initial, final = 0.687974 4.19769e-10 Force max component initial, final = 0.643548 2.05518e-10 Final line search alpha, max atom move = 1 2.05518e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60025 | 0.60025 | 0.60025 | 0.0 | 83.74 Neigh | 0.037308 | 0.037308 | 0.037308 | 0.0 | 5.20 Comm | 0.020917 | 0.020917 | 0.020917 | 0.0 | 2.92 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.08 Other | | 0.05767 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397918 -514.60979 -514.60979 254.67314 -29.55686 85.37919 708.1971 -514.60979 0 398000 -514.61207 -514.61207 -2.1588482 8.3737194 -9.3622089 -5.4880551 -514.61207 0 398100 -514.6121 -514.6121 -1.6469289 -1.7155636 -1.8997309 -1.3254921 -514.6121 0 398200 -514.6121 -514.6121 -0.2624667 -0.56842802 -0.25589561 0.036923537 -514.6121 0 398300 -514.6121 -514.6121 0.038694488 -0.025527367 0.010844577 0.13076625 -514.6121 0 398367 -514.6121 -514.6121 -0.027449241 -0.023602416 -0.025170251 -0.033575055 -514.6121 0 Loop time of 0.595276 on 1 procs for 449 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 = -514.60978998 -514.612097597 -514.612097597 Force two-norm initial, final = 0.590797 5.085e-05 Force max component initial, final = 0.560343 2.65655e-05 Final line search alpha, max atom move = 1 2.65655e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49049 | 0.49049 | 0.49049 | 0.0 | 82.40 Neigh | 0.037295 | 0.037295 | 0.037295 | 0.0 | 6.27 Comm | 0.017784 | 0.017784 | 0.017784 | 0.0 | 2.99 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.09 Other | | 0.04906 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24804 ave 24804 max 24804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24804 Ave neighs/atom = 213.828 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398367 -514.54934 -514.54934 204.41531 7.9174395 57.097084 548.2314 -514.54934 0 398400 -514.55047 -514.55047 5.9236261 -64.252261 -16.362647 98.385787 -514.55047 0 398500 -514.55067 -514.55067 3.2044626 5.1199371 2.5111213 1.9823295 -514.55067 0 398600 -514.55067 -514.55067 3.4345828 3.962941 4.818854 1.5219535 -514.55067 0 398700 -514.55067 -514.55067 2.8476497 2.5507851 3.5455124 2.4466516 -514.55067 0 398800 -514.55067 -514.55067 -0.7550856 -0.53997126 -0.93771242 -0.78757312 -514.55067 0 398900 -514.55067 -514.55067 0.0036733605 -0.002609638 -0.034814047 0.048443767 -514.55067 0 398908 -514.55067 -514.55067 0.038363991 0.0085652095 0.075675542 0.030851222 -514.55067 0 Loop time of 0.723104 on 1 procs for 541 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.54934482 -514.550672422 -514.550672422 Force two-norm initial, final = 0.453745 6.60937e-05 Force max component initial, final = 0.433928 5.99158e-05 Final line search alpha, max atom move = 1 5.99158e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60923 | 0.60923 | 0.60923 | 0.0 | 84.25 Neigh | 0.029856 | 0.029856 | 0.029856 | 0.0 | 4.13 Comm | 0.021351 | 0.021351 | 0.021351 | 0.0 | 2.95 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.08 Other | | 0.06196 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24792 ave 24792 max 24792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24792 Ave neighs/atom = 213.724 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398908 -514.51832 -514.51832 132.77014 17.138249 29.811133 351.36103 -514.51832 0 399000 -514.51879 -514.51879 -1.5323319 -2.3435323 -4.4492766 2.1958131 -514.51879 0 399100 -514.5188 -514.5188 -0.39378127 -3.1342516 1.7191974 0.23371039 -514.5188 0 399200 -514.5188 -514.5188 0.17134204 0.37284517 0.064522164 0.076658792 -514.5188 0 399300 -514.5188 -514.5188 -0.00063532344 -0.0065041928 -0.0019786188 0.0065768413 -514.5188 0 399400 -514.5188 -514.5188 -0.00015131723 -0.0024577146 -0.0076388872 0.0096426501 -514.5188 0 399500 -514.5188 -514.5188 0.00010407724 0.00014778873 1.6865607e-05 0.00014757738 -514.5188 0 399533 -514.5188 -514.5188 3.2328602e-06 -1.3201027e-05 3.300028e-05 -1.0100672e-05 -514.5188 0 Loop time of 0.759758 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 = -514.518317118 -514.518799643 -514.518799643 Force two-norm initial, final = 0.287983 3.09651e-08 Force max component initial, final = 0.278184 2.61325e-08 Final line search alpha, max atom move = 1 2.61325e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64921 | 0.64921 | 0.64921 | 0.0 | 85.45 Neigh | 0.024464 | 0.024464 | 0.024464 | 0.0 | 3.22 Comm | 0.022055 | 0.022055 | 0.022055 | 0.0 | 2.90 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.09 Other | | 0.06325 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24771 ave 24771 max 24771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24771 Ave neighs/atom = 213.543 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399533 -514.51645 -514.51645 53.614639 18.249189 5.8777628 136.71697 -514.51645 0 399600 -514.5165 -514.5165 3.736335 2.3689524 5.5211528 3.3188999 -514.5165 0 399700 -514.5165 -514.5165 -0.29250082 -2.4366464 2.7986916 -1.2395477 -514.5165 0 399800 -514.5165 -514.5165 -0.026134232 -0.033878606 -0.025706861 -0.01881723 -514.5165 0 399900 -514.5165 -514.5165 -0.00030221936 -0.0033820702 0.0027365465 -0.00026113434 -514.5165 0 400000 -514.5165 -514.5165 8.3584017e-08 9.0762644e-07 7.8057646e-07 -1.4374508e-06 -514.5165 0 400049 -514.5165 -514.5165 5.6481597e-09 -3.5934771e-08 6.1683429e-09 4.6710908e-08 -514.5165 0 Loop time of 0.555599 on 1 procs for 516 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.516450861 -514.516504631 -514.516504631 Force two-norm initial, final = 0.111172 4.82454e-11 Force max component initial, final = 0.108263 3.69891e-11 Final line search alpha, max atom move = 1 3.69891e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48607 | 0.48607 | 0.48607 | 0.0 | 87.49 Neigh | 0.008527 | 0.008527 | 0.008527 | 0.0 | 1.53 Comm | 0.015366 | 0.015366 | 0.015366 | 0.0 | 2.77 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.08 Other | | 0.04508 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24771 ave 24771 max 24771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24771 Ave neighs/atom = 213.543 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 : 400049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400049 -514.54321 -514.54321 -30.956998 10.437382 -17.394567 -85.913808 -514.54321 0 400100 -514.54337 -514.54337 17.533569 8.46199 29.026202 15.112515 -514.54337 0 400200 -514.54337 -514.54337 -0.57822999 1.3772573 -2.271772 -0.84017524 -514.54337 0 400300 -514.54337 -514.54337 -0.76534476 -1.3260904 -2.7430805 1.7731366 -514.54337 0 400400 -514.54337 -514.54337 0.58095621 0.46499438 0.29941772 0.97845655 -514.54337 0 400500 -514.54337 -514.54337 0.042904553 0.11029569 -0.26185223 0.2802702 -514.54337 0 400600 -514.54337 -514.54337 0.00018974994 0.00093549018 0.0007078433 -0.0010740837 -514.54337 0 400700 -514.54337 -514.54337 0.00047031183 0.00035727908 0.00067999656 0.00037365985 -514.54337 0 400800 -514.54337 -514.54337 1.4423651e-05 7.7301209e-06 8.5530533e-06 2.698778e-05 -514.54337 0 400819 -514.54337 -514.54337 9.7830222e-08 8.9318506e-08 1.0413087e-07 1.0004129e-07 -514.54337 0 Loop time of 0.915082 on 1 procs for 770 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.543212118 -514.543374469 -514.543374469 Force two-norm initial, final = 0.0890629 3.16833e-10 Force max component initial, final = 0.068037 8.24578e-11 Final line search alpha, max atom move = 1 8.24578e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79867 | 0.79867 | 0.79867 | 0.0 | 87.28 Neigh | 0.011786 | 0.011786 | 0.011786 | 0.0 | 1.29 Comm | 0.025473 | 0.025473 | 0.025473 | 0.0 | 2.78 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.09 Other | | 0.07816 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24767 ave 24767 max 24767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24767 Ave neighs/atom = 213.509 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 : 400819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400819 -514.59799 -514.59799 -118.90716 -4.1931407 -43.116595 -309.41175 -514.59799 0 400900 -514.59876 -514.59876 -7.9089715 -13.485014 -7.4683366 -2.773564 -514.59876 0 401000 -514.59878 -514.59878 -1.5082323 -2.0202307 -0.98764873 -1.5168175 -514.59878 0 401100 -514.59878 -514.59878 -0.0028496015 -0.014826817 0.001799515 0.0044784978 -514.59878 0 401200 -514.59878 -514.59878 -7.6812917e-05 0.0034267649 -7.185732e-05 -0.0035853464 -514.59878 0 401257 -514.59878 -514.59878 -0.0001205397 -0.00040649473 -0.00024342417 0.00028829982 -514.59878 0 Loop time of 0.528835 on 1 procs for 438 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.597991014 -514.598779763 -514.598779763 Force two-norm initial, final = 0.270993 4.46672e-07 Force max component initial, final = 0.245012 3.21835e-07 Final line search alpha, max atom move = 1 3.21835e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43325 | 0.43325 | 0.43325 | 0.0 | 81.92 Neigh | 0.036465 | 0.036465 | 0.036465 | 0.0 | 6.90 Comm | 0.016181 | 0.016181 | 0.016181 | 0.0 | 3.06 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.08 Other | | 0.0424 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24763 ave 24763 max 24763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24763 Ave neighs/atom = 213.474 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401257 -514.68005 -514.68005 -195.22958 0.8162321 -69.690677 -516.81431 -514.68005 0 401300 -514.68157 -514.68157 2.6631633 -36.788523 72.282257 -27.504244 -514.68157 0 401400 -514.68178 -514.68178 -13.186342 -14.84258 -21.821308 -2.8951368 -514.68178 0 401500 -514.68179 -514.68179 -4.1627001 -5.5360011 -2.9490139 -4.0030853 -514.68179 0 401600 -514.68179 -514.68179 -1.2662604 -2.6139297 0.17339062 -1.3582422 -514.68179 0 401700 -514.68179 -514.68179 0.046903766 -0.027561672 0.015460427 0.15281254 -514.68179 0 401800 -514.68179 -514.68179 7.4882146e-05 0.00068130897 -0.00096490388 0.00050824135 -514.68179 0 401856 -514.68179 -514.68179 6.605995e-05 -0.00062900338 0.00024629752 0.00058088571 -514.68179 0 Loop time of 0.703368 on 1 procs for 599 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.680045033 -514.681792723 -514.681792723 Force two-norm initial, final = 0.443082 7.1103e-07 Force max component initial, final = 0.409168 4.97856e-07 Final line search alpha, max atom move = 1 4.97856e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58488 | 0.58488 | 0.58488 | 0.0 | 83.15 Neigh | 0.039344 | 0.039344 | 0.039344 | 0.0 | 5.59 Comm | 0.021266 | 0.021266 | 0.021266 | 0.0 | 3.02 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.08 Other | | 0.05717 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401856 -514.78775 -514.78775 -244.1746 48.138356 -93.727572 -686.93458 -514.78775 0 401900 -514.79025 -514.79025 18.026088 -13.910062 29.85545 38.132876 -514.79025 0 402000 -514.79046 -514.79046 7.1319956 4.3699038 6.9116988 10.114384 -514.79046 0 402100 -514.79046 -514.79046 2.9962479 4.0477682 2.0495702 2.8914052 -514.79046 0 402200 -514.79046 -514.79046 0.82663819 -0.4766017 0.21173708 2.7447792 -514.79046 0 402300 -514.79046 -514.79046 -0.25183551 -0.57135985 -0.18217731 -0.0019693551 -514.79046 0 402400 -514.79046 -514.79046 0.042057006 0.16167419 0.095006689 -0.13050986 -514.79046 0 402500 -514.79046 -514.79046 0.042839947 0.165887 -0.0072011693 -0.030165988 -514.79046 0 402504 -514.79046 -514.79046 -0.049531588 -0.005646126 -0.067645398 -0.075303239 -514.79046 0 Loop time of 0.791522 on 1 procs for 648 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.787749972 -514.790464196 -514.790464196 Force two-norm initial, final = 0.585518 8.70988e-05 Force max component initial, final = 0.543696 5.96011e-05 Final line search alpha, max atom move = 1 5.96011e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65697 | 0.65697 | 0.65697 | 0.0 | 83.00 Neigh | 0.044303 | 0.044303 | 0.044303 | 0.0 | 5.60 Comm | 0.024152 | 0.024152 | 0.024152 | 0.0 | 3.05 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.08 Other | | 0.06528 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24791 ave 24791 max 24791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24791 Ave neighs/atom = 213.716 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402504 -514.91744 -514.91744 -263.63803 127.06159 -112.30321 -805.67247 -514.91744 0 402600 -514.92081 -514.92081 -48.096315 -59.591494 -108.84739 24.149943 -514.92081 0 402700 -514.92083 -514.92083 3.0330193 5.5743639 0.2654529 3.2592411 -514.92083 0 402800 -514.92083 -514.92083 -0.66310846 0.12030609 -2.1415023 0.031870836 -514.92083 0 402900 -514.92083 -514.92083 0.24772008 0.27846735 0.3078307 0.15686219 -514.92083 0 402980 -514.92083 -514.92083 -0.012914789 -0.088644599 -0.020986803 0.070887036 -514.92083 0 Loop time of 0.65094 on 1 procs for 476 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.917441554 -514.920830769 -514.920830769 Force two-norm initial, final = 0.689959 9.21275e-05 Force max component initial, final = 0.637456 7.01075e-05 Final line search alpha, max atom move = 1 7.01075e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52541 | 0.52541 | 0.52541 | 0.0 | 80.72 Neigh | 0.049674 | 0.049674 | 0.049674 | 0.0 | 7.63 Comm | 0.020596 | 0.020596 | 0.020596 | 0.0 | 3.16 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.08 Other | | 0.05465 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24791 ave 24791 max 24791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24791 Ave neighs/atom = 213.716 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402980 -515.0626 -515.0626 -256.49993 218.30913 -123.86407 -863.94485 -515.0626 0 403000 -515.06561 -515.06561 146.85798 287.04388 -82.744083 236.27415 -515.06561 0 403100 -515.06619 -515.06619 -0.55205863 2.2086851 -2.9668167 -0.89804433 -515.06619 0 403200 -515.0662 -515.0662 1.286594 0.32937287 1.8197627 1.7106465 -515.0662 0 403300 -515.0662 -515.0662 0.300686 0.0055946979 1.4803554 -0.58389209 -515.0662 0 403400 -515.0662 -515.0662 0.002459519 0.0053909 0.045039924 -0.043052267 -515.0662 0 403500 -515.0662 -515.0662 0.0028784966 0.060682915 0.00077239945 -0.052819825 -515.0662 0 403600 -515.0662 -515.0662 0.00049042166 8.4240929e-05 0.0011882267 0.00019879741 -515.0662 0 403624 -515.0662 -515.0662 7.7059957e-05 6.7298292e-05 1.065253e-05 0.00015322905 -515.0662 0 Loop time of 0.784312 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.062597717 -515.066195539 -515.066195539 Force two-norm initial, final = 0.750609 2.47035e-07 Force max component initial, final = 0.683319 1.21202e-07 Final line search alpha, max atom move = 1 1.21202e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65848 | 0.65848 | 0.65848 | 0.0 | 83.96 Neigh | 0.036256 | 0.036256 | 0.036256 | 0.0 | 4.62 Comm | 0.023199 | 0.023199 | 0.023199 | 0.0 | 2.96 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.08 Other | | 0.06556 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403624 -515.21394 -515.21394 -229.9033 301.47045 -126.99468 -864.18568 -515.21394 0 403700 -515.21724 -515.21724 -3.9090578 -12.626884 2.7217659 -1.8220553 -515.21724 0 403800 -515.21728 -515.21728 1.0958943 2.8709992 2.2447917 -1.8281079 -515.21728 0 403900 -515.21728 -515.21728 -5.681811 -6.300257 -5.2345561 -5.5106198 -515.21728 0 404000 -515.21729 -515.21729 -0.38619067 -0.94923125 0.75358387 -0.96292463 -515.21729 0 404100 -515.21729 -515.21729 -0.039473415 0.047423197 -0.14950312 -0.01634032 -515.21729 0 404200 -515.21729 -515.21729 -0.030250712 0.047784414 -0.095345464 -0.043191087 -515.21729 0 404300 -515.21729 -515.21729 -0.049096232 -0.059298889 -0.040138361 -0.047851446 -515.21729 0 404400 -515.21729 -515.21729 0.00021425095 0.00025334087 0.0001941486 0.00019526338 -515.21729 0 404500 -515.21729 -515.21729 -4.4480851e-07 -4.7712731e-07 -4.6589613e-07 -3.9140208e-07 -515.21729 0 404516 -515.21729 -515.21729 3.0142916e-07 3.4075755e-07 2.980955e-07 2.6543442e-07 -515.21729 0 Loop time of 1.01264 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 = -515.213940106 -515.217285658 -515.217285658 Force two-norm initial, final = 0.767347 4.30942e-10 Force max component initial, final = 0.683286 2.69305e-10 Final line search alpha, max atom move = 1 2.69305e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86883 | 0.86883 | 0.86883 | 0.0 | 85.80 Neigh | 0.028252 | 0.028252 | 0.028252 | 0.0 | 2.79 Comm | 0.029368 | 0.029368 | 0.029368 | 0.0 | 2.90 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.03 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.08 Other | | 0.0851 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24852 ave 24852 max 24852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24852 Ave neighs/atom = 214.241 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404516 -515.36034 -515.36034 -191.84566 355.20032 -119.79664 -810.94067 -515.36034 0 404600 -515.36303 -515.36303 -3.4131219 -16.240726 34.002864 -28.001503 -515.36303 0 404700 -515.36308 -515.36308 -0.045740859 -0.926885 -0.67757516 1.4672376 -515.36308 0 404800 -515.36308 -515.36308 0.23758977 0.092113545 0.54739004 0.073265716 -515.36308 0 404900 -515.36308 -515.36308 0.037416281 0.032975368 0.024429417 0.054844058 -515.36308 0 405000 -515.36308 -515.36308 0.00050110813 0.00064934348 0.0003746966 0.00047928429 -515.36308 0 405072 -515.36308 -515.36308 5.9793987e-05 4.1342381e-05 -1.1403387e-05 0.00014944297 -515.36308 0 Loop time of 0.663584 on 1 procs for 556 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.360337136 -515.363076142 -515.363076142 Force two-norm initial, final = 0.738186 1.23516e-07 Force max component initial, final = 0.641008 1.18143e-07 Final line search alpha, max atom move = 1 1.18143e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54186 | 0.54186 | 0.54186 | 0.0 | 81.66 Neigh | 0.047745 | 0.047745 | 0.047745 | 0.0 | 7.19 Comm | 0.020396 | 0.020396 | 0.020396 | 0.0 | 3.07 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.08 Other | | 0.05293 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24855 ave 24855 max 24855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24855 Ave neighs/atom = 214.267 Neighbor list builds = 88 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405072 -515.49 -515.49 -149.22388 362.10675 -102.362 -707.41639 -515.49 0 405100 -515.49177 -515.49177 -11.696251 25.946167 -0.79334684 -60.241572 -515.49177 0 405200 -515.49194 -515.49194 -4.5256423 -5.5422061 0.5285507 -8.5632713 -515.49194 0 405300 -515.49194 -515.49194 -0.22132463 -0.46873274 -0.10281897 -0.092422186 -515.49194 0 405400 -515.49194 -515.49194 -0.72075961 -0.80214384 -1.7668673 0.40673226 -515.49194 0 405500 -515.49194 -515.49194 -0.041679047 -0.034115945 -0.11630923 0.025388039 -515.49194 0 405600 -515.49194 -515.49194 0.00049028782 0.00052223135 0.00064442863 0.00030420348 -515.49194 0 405700 -515.49194 -515.49194 -1.8100167e-06 -1.6967456e-06 -1.9194487e-06 -1.8138558e-06 -515.49194 0 405800 -515.49194 -515.49194 1.1785527e-08 1.0317983e-08 -4.321857e-09 2.9360455e-08 -515.49194 0 405851 -515.49194 -515.49194 -2.838758e-09 -1.8504698e-09 -2.7418471e-09 -3.9239571e-09 -515.49194 0 Loop time of 0.954786 on 1 procs for 779 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.490001463 -515.491936137 -515.491936137 Force two-norm initial, final = 0.658789 5.76946e-12 Force max component initial, final = 0.559053 3.10144e-12 Final line search alpha, max atom move = 1 3.10144e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82055 | 0.82055 | 0.82055 | 0.0 | 85.94 Neigh | 0.023187 | 0.023187 | 0.023187 | 0.0 | 2.43 Comm | 0.027367 | 0.027367 | 0.027367 | 0.0 | 2.87 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.09 Other | | 0.08266 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24871 ave 24871 max 24871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24871 Ave neighs/atom = 214.405 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405851 -515.59192 -515.59192 -111.17401 309.11287 -79.854175 -562.78072 -515.59192 0 405900 -515.59297 -515.59297 -4.7512508 -13.10617 -69.975758 68.828176 -515.59297 0 406000 -515.59305 -515.59305 6.0957868 9.1504751 2.2373469 6.8995383 -515.59305 0 406100 -515.59305 -515.59305 -1.0775474 -2.0498631 -1.7249554 0.54217622 -515.59305 0 406200 -515.59305 -515.59305 -0.21575043 0.34420216 0.94877525 -1.9402287 -515.59305 0 406300 -515.59305 -515.59305 0.0087258651 0.022359266 0.0057571099 -0.0019387803 -515.59305 0 406400 -515.59305 -515.59305 0.0019385853 0.0027675218 0.0020875445 0.00096068958 -515.59305 0 406500 -515.59305 -515.59305 5.9948298e-07 -4.8625685e-05 3.4152812e-05 1.6271322e-05 -515.59305 0 406600 -515.59305 -515.59305 1.5853114e-06 1.0641464e-06 1.4139416e-06 2.2778462e-06 -515.59305 0 406664 -515.59305 -515.59305 -6.1761396e-09 -1.9132418e-09 2.3678854e-10 -1.6851966e-08 -515.59305 0 Loop time of 1.04 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 = -515.591922473 -515.593046715 -515.593046715 Force two-norm initial, final = 0.529516 3.22045e-11 Force max component initial, final = 0.444679 1.33171e-11 Final line search alpha, max atom move = 1 1.33171e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87311 | 0.87311 | 0.87311 | 0.0 | 83.95 Neigh | 0.045339 | 0.045339 | 0.045339 | 0.0 | 4.36 Comm | 0.031083 | 0.031083 | 0.031083 | 0.0 | 2.99 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.09 Other | | 0.08936 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24858 ave 24858 max 24858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24858 Ave neighs/atom = 214.293 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406664 -515.65726 -515.65726 -78.991665 202.17718 -52.625713 -386.52646 -515.65726 0 406700 -515.65767 -515.65767 -11.089881 -27.950153 -17.697624 12.378134 -515.65767 0 406800 -515.65772 -515.65772 -2.8575668 15.162547 -12.091549 -11.643698 -515.65772 0 406900 -515.65773 -515.65773 3.1144333 1.1137512 5.8974266 2.332122 -515.65773 0 407000 -515.65773 -515.65773 -0.40180662 0.1434631 -2.8473686 1.4984857 -515.65773 0 407100 -515.65773 -515.65773 0.0084608136 0.017391689 -0.0025356698 0.010526422 -515.65773 0 407200 -515.65773 -515.65773 1.7193411e-05 -5.3889489e-05 0.00066127249 -0.00055580276 -515.65773 0 407300 -515.65773 -515.65773 2.3984833e-07 -3.1991132e-08 7.9156882e-07 -4.0032701e-08 -515.65773 0 407400 -515.65773 -515.65773 -1.4754156e-06 -1.3400907e-06 -1.6141475e-06 -1.4720084e-06 -515.65773 0 407467 -515.65773 -515.65773 3.230243e-10 7.2755511e-10 2.7216634e-09 -2.4801456e-09 -515.65773 0 Loop time of 0.954934 on 1 procs for 803 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.657258535 -515.657727211 -515.657727211 Force two-norm initial, final = 0.357784 7.00167e-12 Force max component initial, final = 0.305378 2.1502e-12 Final line search alpha, max atom move = 1 2.1502e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79849 | 0.79849 | 0.79849 | 0.0 | 83.62 Neigh | 0.046473 | 0.046473 | 0.046473 | 0.0 | 4.87 Comm | 0.028682 | 0.028682 | 0.028682 | 0.0 | 3.00 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.08 Other | | 0.08031 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 214.207 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407467 -515.68033 -515.68033 -50.293199 58.538802 -20.459592 -188.95881 -515.68033 0 407500 -515.6804 -515.6804 -24.197292 -6.0092175 -13.137734 -53.444925 -515.6804 0 407600 -515.68041 -515.68041 1.2184219 1.222078 1.3806146 1.0525732 -515.68041 0 407700 -515.68041 -515.68041 0.023882882 -0.13123844 -0.023417832 0.22630492 -515.68041 0 407740 -515.68041 -515.68041 0.00051673655 -0.00024445157 0.0075678099 -0.0057731487 -515.68041 0 Loop time of 0.327066 on 1 procs for 273 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 = -515.680326917 -515.680413908 -515.680413908 Force two-norm initial, final = 0.160623 2.13769e-05 Force max component initial, final = 0.149277 5.9784e-06 Final line search alpha, max atom move = 1 5.9784e-06 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27415 | 0.27415 | 0.27415 | 0.0 | 83.82 Neigh | 0.015464 | 0.015464 | 0.015464 | 0.0 | 4.73 Comm | 0.0096319 | 0.0096319 | 0.0096319 | 0.0 | 2.94 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.09 Other | | 0.02747 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24872 ave 24872 max 24872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24872 Ave neighs/atom = 214.414 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 : 407740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407740 -515.65924 -515.65924 -22.876981 -99.880368 14.850627 16.398799 -515.65924 0 407800 -515.65928 -515.65928 -0.5193397 -2.341874 0.76425279 0.01960205 -515.65928 0 407900 -515.65928 -515.65928 -0.30012137 -0.60448998 -0.089699858 -0.20617428 -515.65928 0 408000 -515.65928 -515.65928 -0.30940364 -0.53122583 -0.27294797 -0.1240371 -515.65928 0 408100 -515.65928 -515.65928 0.0019624553 -0.012750604 0.0071267088 0.011511261 -515.65928 0 408200 -515.65928 -515.65928 -0.047548368 0.051137215 -0.14456359 -0.049218733 -515.65928 0 408300 -515.65928 -515.65928 -0.0001938387 -0.00015775438 -0.00023883299 -0.00018492873 -515.65928 0 408400 -515.65928 -515.65928 -3.0905001e-06 -4.7277908e-06 -3.9615068e-06 -5.822028e-07 -515.65928 0 408447 -515.65928 -515.65928 -9.7517199e-11 8.6232249e-08 2.0177429e-07 -2.8829909e-07 -515.65928 0 Loop time of 0.765919 on 1 procs for 707 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 = -515.659242944 -515.659284857 -515.659284857 Force two-norm initial, final = 0.087876 3.93673e-10 Force max component initial, final = 0.0789023 2.27742e-10 Final line search alpha, max atom move = 1 2.27742e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67665 | 0.67665 | 0.67665 | 0.0 | 88.34 Neigh | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.12 Comm | 0.021432 | 0.021432 | 0.021432 | 0.0 | 2.80 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.09 Other | | 0.06609 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24852 ave 24852 max 24852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24852 Ave neighs/atom = 214.241 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 : 408447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408447 -515.59611 -515.59611 5.3218451 -249.34616 50.492268 214.81943 -515.59611 0 408500 -515.59643 -515.59643 -1.5794312 -1.1620141 -3.2313061 -0.34497336 -515.59643 0 408600 -515.59643 -515.59643 -0.41505743 0.39706665 -0.32387142 -1.3183675 -515.59643 0 408700 -515.59643 -515.59643 -0.2753974 0.85269225 -1.1776919 -0.50119252 -515.59643 0 408800 -515.59643 -515.59643 0.087075012 -0.34369216 -2.2314913 2.8364085 -515.59643 0 408900 -515.59643 -515.59643 0.00015313206 0.0019566495 0.0044104268 -0.0059076802 -515.59643 0 409000 -515.59643 -515.59643 3.0405679e-07 3.6153861e-05 0.00011314099 -0.00014838268 -515.59643 0 409100 -515.59643 -515.59643 -5.2803916e-10 -1.0825518e-07 2.2187053e-07 -1.1519947e-07 -515.59643 0 409167 -515.59643 -515.59643 -3.4586578e-09 1.1462775e-09 -8.1927513e-09 -3.3294994e-09 -515.59643 0 Loop time of 0.81963 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.596105928 -515.596430478 -515.596430478 Force two-norm initial, final = 0.276979 1.04098e-11 Force max component initial, final = 0.196974 6.47177e-12 Final line search alpha, max atom move = 1 6.47177e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7144 | 0.7144 | 0.7144 | 0.0 | 87.16 Neigh | 0.01055 | 0.01055 | 0.01055 | 0.0 | 1.29 Comm | 0.023128 | 0.023128 | 0.023128 | 0.0 | 2.82 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.09 Other | | 0.07068 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24864 ave 24864 max 24864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24864 Ave neighs/atom = 214.345 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 : 409167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409167 -515.49671 -515.49671 37.741178 -366.27674 84.435833 395.06444 -515.49671 0 409200 -515.49754 -515.49754 -15.035034 -7.951372 -31.421621 -5.7321078 -515.49754 0 409300 -515.49757 -515.49757 -0.79050652 0.093286897 -1.4413781 -1.0234283 -515.49757 0 409400 -515.49757 -515.49757 2.4502181 3.3083328 2.1015662 1.9407553 -515.49757 0 409500 -515.49757 -515.49757 0.10595106 0.28665637 0.10465533 -0.07345854 -515.49757 0 409600 -515.49757 -515.49757 -0.0065805016 -0.0094022838 -0.0065882326 -0.0037509884 -515.49757 0 409666 -515.49757 -515.49757 -0.00015433808 4.4221483e-06 -0.0001278207 -0.00033961568 -515.49757 0 Loop time of 0.552675 on 1 procs for 499 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 = -515.496709822 -515.497570412 -515.497570412 Force two-norm initial, final = 0.451706 4.28652e-07 Force max component initial, final = 0.312094 2.68261e-07 Final line search alpha, max atom move = 1 2.68261e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47303 | 0.47303 | 0.47303 | 0.0 | 85.59 Neigh | 0.017803 | 0.017803 | 0.017803 | 0.0 | 3.22 Comm | 0.015917 | 0.015917 | 0.015917 | 0.0 | 2.88 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.08 Other | | 0.04538 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24853 ave 24853 max 24853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24853 Ave neighs/atom = 214.25 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 : 409666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409666 -515.36989 -515.36989 78.524025 -430.59528 115.52215 550.64521 -515.36989 0 409700 -515.37134 -515.37134 23.649025 94.95728 -72.534156 48.523949 -515.37134 0 409800 -515.37142 -515.37142 -2.1775982 -1.8791821 -2.8883435 -1.765269 -515.37142 0 409900 -515.37142 -515.37142 0.3145902 0.32348899 0.23905414 0.38122748 -515.37142 0 410000 -515.37142 -515.37142 0.0016320114 0.0081983076 -0.0086973643 0.0053950909 -515.37142 0 410085 -515.37142 -515.37142 3.1687169e-06 1.9792818e-05 0.00010576886 -0.00011605552 -515.37142 0 Loop time of 0.498145 on 1 procs for 419 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 = -515.369885726 -515.371424686 -515.371424686 Force two-norm initial, final = 0.587082 2.1911e-07 Force max component initial, final = 0.435027 9.16758e-08 Final line search alpha, max atom move = 1 9.16758e-08 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41957 | 0.41957 | 0.41957 | 0.0 | 84.23 Neigh | 0.02276 | 0.02276 | 0.02276 | 0.0 | 4.57 Comm | 0.014585 | 0.014585 | 0.014585 | 0.0 | 2.93 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.08 Other | | 0.04072 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24858 ave 24858 max 24858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24858 Ave neighs/atom = 214.293 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410085 -515.28413 -515.28413 159.70884 59.430981 -112.2383 531.93383 -515.28413 0 410100 -515.28495 -515.28495 7.2504534 15.409768 12.316415 -5.9748223 -515.28495 0 410200 -515.28515 -515.28515 -0.58633502 -0.70732046 -1.2115857 0.15990111 -515.28515 0 410300 -515.28515 -515.28515 -0.25051732 -0.3467554 -0.030368692 -0.37442788 -515.28515 0 410400 -515.28515 -515.28515 0.04561487 0.05724923 0.021974219 0.057621161 -515.28515 0 410465 -515.28515 -515.28515 0.0012649363 -0.012719499 0.01145287 0.0050614381 -515.28515 0 Loop time of 0.497843 on 1 procs for 380 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.284128636 -515.285146409 -515.285146409 Force two-norm initial, final = 0.45175 1.47322e-05 Force max component initial, final = 0.420291 1.00515e-05 Final line search alpha, max atom move = 1 1.00515e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41514 | 0.41514 | 0.41514 | 0.0 | 83.39 Neigh | 0.024113 | 0.024113 | 0.024113 | 0.0 | 4.84 Comm | 0.01487 | 0.01487 | 0.01487 | 0.0 | 2.99 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.08 Other | | 0.04322 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24846 ave 24846 max 24846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24846 Ave neighs/atom = 214.19 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 : 410465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410465 -515.12734 -515.12734 156.40568 -403.13556 111.31673 761.03585 -515.12734 0 410500 -515.13004 -515.13004 -15.815516 20.071696 -53.415564 -14.102681 -515.13004 0 410600 -515.13021 -515.13021 1.3108522 0.59637224 3.3712965 -0.035112287 -515.13021 0 410700 -515.13021 -515.13021 -0.17403084 0.3225983 -0.70172118 -0.14296964 -515.13021 0 410800 -515.13021 -515.13021 0.047185224 -0.17721428 -0.0078235818 0.32659353 -515.13021 0 410900 -515.13021 -515.13021 2.7029232e-05 0.00050338421 -2.0092399e-05 -0.00040220412 -515.13021 0 411000 -515.13021 -515.13021 1.4129776e-07 -7.7840961e-06 -4.4702724e-07 8.6550166e-06 -515.13021 0 411004 -515.13021 -515.13021 -9.6480823e-07 -1.9079084e-05 -1.4372325e-06 1.7621892e-05 -515.13021 0 Loop time of 0.668994 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 = -515.127338256 -515.130210395 -515.130210395 Force two-norm initial, final = 0.724421 2.08604e-08 Force max component initial, final = 0.6014 1.50834e-08 Final line search alpha, max atom move = 1 1.50834e-08 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57053 | 0.57053 | 0.57053 | 0.0 | 85.28 Neigh | 0.020365 | 0.020365 | 0.020365 | 0.0 | 3.04 Comm | 0.019567 | 0.019567 | 0.019567 | 0.0 | 2.92 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.09 Other | | 0.0578 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24850 ave 24850 max 24850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24850 Ave neighs/atom = 214.224 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 : 411004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411004 -514.97 -514.97 209.84249 -344.9721 123.65405 850.84551 -514.97 0 411100 -514.9735 -514.9735 46.470674 16.505599 -13.518077 136.4245 -514.9735 0 411200 -514.97352 -514.97352 4.7599719 6.582167 5.5742055 2.1235433 -514.97352 0 411300 -514.97352 -514.97352 -0.035909696 -0.10864662 0.0072652586 -0.0063477222 -514.97352 0 411400 -514.97352 -514.97352 -0.017385674 -0.016361365 -0.015035555 -0.020760103 -514.97352 0 411500 -514.97352 -514.97352 -1.537526e-06 -1.7248067e-06 -1.5750442e-06 -1.3127272e-06 -514.97352 0 411548 -514.97352 -514.97352 -2.3378649e-08 -2.9047631e-08 -1.9490407e-08 -2.1597911e-08 -514.97352 0 Loop time of 0.6838 on 1 procs for 544 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 = -514.970000485 -514.973516726 -514.973516726 Force two-norm initial, final = 0.772816 4.53055e-11 Force max component initial, final = 0.672516 2.29701e-11 Final line search alpha, max atom move = 1 2.29701e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57242 | 0.57242 | 0.57242 | 0.0 | 83.71 Neigh | 0.03633 | 0.03633 | 0.03633 | 0.0 | 5.31 Comm | 0.019832 | 0.019832 | 0.019832 | 0.0 | 2.90 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.08 Other | | 0.05455 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24818 ave 24818 max 24818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24818 Ave neighs/atom = 213.948 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411548 -514.82247 -514.82247 254.97859 -249.26763 122.52815 891.67526 -514.82247 0 411600 -514.82612 -514.82612 243.34677 231.18689 203.04565 295.80779 -514.82612 0 411700 -514.82629 -514.82629 12.918634 19.997804 6.0410375 12.71706 -514.82629 0 411800 -514.82629 -514.82629 -0.021889127 -0.060037168 -0.078341592 0.072711379 -514.82629 0 411900 -514.82629 -514.82629 0.016456931 0.01747594 0.03371793 -0.0018230754 -514.82629 0 412000 -514.82629 -514.82629 2.5337944e-05 5.7476226e-08 3.1720129e-05 4.4236227e-05 -514.82629 0 412037 -514.82629 -514.82629 -6.4810882e-08 3.9705034e-08 -1.3282891e-07 -1.0130877e-07 -514.82629 0 Loop time of 0.611505 on 1 procs for 489 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.822466982 -514.826287872 -514.826287872 Force two-norm initial, final = 0.778512 1.3295e-09 Force max component initial, final = 0.704993 2.77629e-10 Final line search alpha, max atom move = 1 2.77629e-10 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50484 | 0.50484 | 0.50484 | 0.0 | 82.56 Neigh | 0.03765 | 0.03765 | 0.03765 | 0.0 | 6.16 Comm | 0.018485 | 0.018485 | 0.018485 | 0.0 | 3.02 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.08 Other | | 0.04995 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 75 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412037 -514.69402 -514.69402 279.90011 -140.73842 110.12178 870.31696 -514.69402 0 412100 -514.69756 -514.69756 -54.268826 -4.8048508 -92.153307 -65.848319 -514.69756 0 412200 -514.69766 -514.69766 -0.49107306 0.75685186 -1.425498 -0.80457306 -514.69766 0 412300 -514.69766 -514.69766 -0.15735429 -1.1062394 -0.52898372 1.1631602 -514.69766 0 412400 -514.69766 -514.69766 -4.1611457 -3.6096593 -7.9253965 -0.94838115 -514.69766 0 412500 -514.69766 -514.69766 -0.00030861626 0.017216998 -0.09342842 0.075285573 -514.69766 0 412600 -514.69766 -514.69766 -0.010656491 -0.0095513714 0.0014566644 -0.023874767 -514.69766 0 412700 -514.69766 -514.69766 -2.6671345e-05 -7.7108834e-06 2.4883219e-05 -9.7186371e-05 -514.69766 0 412708 -514.69766 -514.69766 -3.2347612e-05 -0.00010433494 0.00053491686 -0.00052762475 -514.69766 0 Loop time of 0.86644 on 1 procs for 671 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.694023764 -514.697663341 -514.697663341 Force two-norm initial, final = 0.739407 6.06527e-07 Force max component initial, final = 0.688351 4.23235e-07 Final line search alpha, max atom move = 1 4.23235e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74914 | 0.74914 | 0.74914 | 0.0 | 86.46 Neigh | 0.02606 | 0.02606 | 0.02606 | 0.0 | 3.01 Comm | 0.022893 | 0.022893 | 0.022893 | 0.0 | 2.64 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.08 Other | | 0.06751 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412708 -514.59093 -514.59093 277.00824 -45.152662 90.228431 785.94896 -514.59093 0 412800 -514.59389 -514.59389 4.6450097 9.8180198 -5.4677791 9.5847883 -514.59389 0 412900 -514.5939 -514.5939 -3.3953362 -5.3378755 0.47688191 -5.3250151 -514.5939 0 413000 -514.5939 -514.5939 -0.39173443 -0.25853926 0.21028344 -1.1269475 -514.5939 0 413100 -514.5939 -514.5939 0.48311738 2.0880867 -2.205342 1.5666075 -514.5939 0 413200 -514.5939 -514.5939 -0.067630129 0.0081488812 -0.17157096 -0.039468308 -514.5939 0 413300 -514.5939 -514.5939 0.038264574 0.0220896 0.071972669 0.020731454 -514.5939 0 413359 -514.5939 -514.5939 0.0019362643 0.006565516 -0.0071812135 0.0064244904 -514.5939 0 Loop time of 0.762675 on 1 procs for 651 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 = -514.590928791 -514.593896585 -514.593896585 Force two-norm initial, final = 0.657568 1.49393e-05 Force max component initial, final = 0.62187 5.68429e-06 Final line search alpha, max atom move = 1 5.68429e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64759 | 0.64759 | 0.64759 | 0.0 | 84.91 Neigh | 0.030265 | 0.030265 | 0.030265 | 0.0 | 3.97 Comm | 0.021866 | 0.021866 | 0.021866 | 0.0 | 2.87 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.08 Other | | 0.06217 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 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 : 413359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413359 -514.51644 -514.51644 238.72016 9.310647 65.137617 641.71223 -514.51644 0 413400 -514.51827 -514.51827 25.811725 79.948261 -43.471105 40.958021 -514.51827 0 413500 -514.51839 -514.51839 1.0444927 2.4600417 -0.00018819203 0.67362473 -514.51839 0 413600 -514.51839 -514.51839 -0.76488657 0.0027970447 -1.6389792 -0.65847758 -514.51839 0 413700 -514.51839 -514.51839 0.10528681 -0.015815145 0.17692666 0.15474893 -514.51839 0 413800 -514.51839 -514.51839 0.00222613 -0.0046463562 -0.019697073 0.031021819 -514.51839 0 413900 -514.51839 -514.51839 -7.9236704e-05 -0.00010868638 1.5863217e-05 -0.00014488695 -514.51839 0 413940 -514.51839 -514.51839 -0.00047024538 -0.00081499617 -0.00047460226 -0.00012113772 -514.51839 0 Loop time of 0.698912 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 = -514.51644156 -514.51839015 -514.51839015 Force two-norm initial, final = 0.533052 7.55462e-07 Force max component initial, final = 0.507948 6.45317e-07 Final line search alpha, max atom move = 1 6.45317e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59092 | 0.59092 | 0.59092 | 0.0 | 84.55 Neigh | 0.029953 | 0.029953 | 0.029953 | 0.0 | 4.29 Comm | 0.020355 | 0.020355 | 0.020355 | 0.0 | 2.91 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.08 Other | | 0.05694 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24792 ave 24792 max 24792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24792 Ave neighs/atom = 213.724 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413940 -514.47152 -514.47152 171.55688 24.827163 38.726868 451.1166 -514.47152 0 414000 -514.47236 -514.47236 -20.386415 -34.105556 -1.1388611 -25.914828 -514.47236 0 414100 -514.47243 -514.47243 -0.66409722 0.028994768 -2.4585486 0.43726221 -514.47243 0 414200 -514.47243 -514.47243 0.2714537 1.9449258 -1.9874303 0.85686558 -514.47243 0 414300 -514.47243 -514.47243 -0.0024648127 0.0008687779 -0.0053157812 -0.0029474348 -514.47243 0 414400 -514.47243 -514.47243 -4.1767693e-05 -0.00080958646 0.00054243894 0.00014184445 -514.47243 0 414500 -514.47243 -514.47243 9.8596584e-07 1.9781163e-06 3.2919386e-07 6.5058731e-07 -514.47243 0 414530 -514.47243 -514.47243 1.2306884e-07 -1.7680483e-06 -1.1584296e-06 3.2956844e-06 -514.47243 0 Loop time of 0.742452 on 1 procs for 590 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.471521912 -514.472428878 -514.472428878 Force two-norm initial, final = 0.372332 3.11452e-09 Force max component initial, final = 0.357206 2.60965e-09 Final line search alpha, max atom move = 1 2.60965e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61841 | 0.61841 | 0.61841 | 0.0 | 83.29 Neigh | 0.039864 | 0.039864 | 0.039864 | 0.0 | 5.37 Comm | 0.022206 | 0.022206 | 0.022206 | 0.0 | 2.99 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.08 Other | | 0.06123 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414530 -514.45596 -514.45596 90.745114 22.852064 15.054973 234.3283 -514.45596 0 414600 -514.45615 -514.45615 12.80822 18.028479 18.388245 2.0079361 -514.45615 0 414700 -514.45616 -514.45616 0.50981775 2.853455 -0.42013069 -0.90387108 -514.45616 0 414800 -514.45616 -514.45616 0.044119786 0.4250653 0.074927005 -0.36763294 -514.45616 0 414900 -514.45616 -514.45616 -0.01304312 0.18558499 -0.13017598 -0.094538367 -514.45616 0 415000 -514.45616 -514.45616 -0.02827775 -0.041307769 -0.020063872 -0.023461608 -514.45616 0 415082 -514.45616 -514.45616 -0.00076222135 -0.00019381591 -0.00099456102 -0.0010982871 -514.45616 0 Loop time of 0.655101 on 1 procs for 552 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.455955608 -514.456157067 -514.456157067 Force two-norm initial, final = 0.19136 1.20292e-06 Force max component initial, final = 0.185594 8.69874e-07 Final line search alpha, max atom move = 1 8.69874e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56375 | 0.56375 | 0.56375 | 0.0 | 86.05 Neigh | 0.018021 | 0.018021 | 0.018021 | 0.0 | 2.75 Comm | 0.018566 | 0.018566 | 0.018566 | 0.0 | 2.83 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.08 Other | | 0.05414 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24771 ave 24771 max 24771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24771 Ave neighs/atom = 213.543 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415082 -514.46923 -514.46923 3.8938673 11.684427 -6.693924 6.6910992 -514.46923 0 415100 -514.46927 -514.46927 -19.502876 -41.933926 2.5286075 -19.103309 -514.46927 0 415200 -514.46928 -514.46928 -2.5631881 -4.2913387 1.6713975 -5.0696232 -514.46928 0 415300 -514.46928 -514.46928 -1.7560888 -4.6354213 -0.19797278 -0.43487221 -514.46928 0 415400 -514.46928 -514.46928 1.740431 0.91025147 1.4196066 2.8914351 -514.46928 0 415500 -514.46928 -514.46928 -0.06674135 -0.06589772 -0.2545765 0.12025017 -514.46928 0 415600 -514.46928 -514.46928 -0.092764474 -0.029168463 -0.13072294 -0.11840202 -514.46928 0 415655 -514.46928 -514.46928 0.0014070236 0.0067901724 0.0023444078 -0.0049135095 -514.46928 0 Loop time of 0.640731 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 = -514.469234841 -514.469281003 -514.469281003 Force two-norm initial, final = 0.0329717 9.70957e-06 Force max component initial, final = 0.0144112 5.37857e-06 Final line search alpha, max atom move = 1 5.37857e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56567 | 0.56567 | 0.56567 | 0.0 | 88.29 Neigh | 0.0037873 | 0.0037873 | 0.0037873 | 0.0 | 0.59 Comm | 0.017411 | 0.017411 | 0.017411 | 0.0 | 2.72 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.09 Other | | 0.05317 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24767 ave 24767 max 24767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24767 Ave neighs/atom = 213.509 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 : 415655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415655 -514.51082 -514.51082 -86.427833 -6.5292758 -29.339457 -223.41477 -514.51082 0 415700 -514.51126 -514.51126 11.729649 26.048828 -11.539599 20.679718 -514.51126 0 415800 -514.5113 -514.5113 0.70372129 1.5229833 -0.23954728 0.82772788 -514.5113 0 415900 -514.5113 -514.5113 -0.15461908 -0.18715469 -0.17508171 -0.10162084 -514.5113 0 416000 -514.5113 -514.5113 -0.0028354229 -0.0027887323 0.0045027734 -0.01022031 -514.5113 0 416100 -514.5113 -514.5113 -7.6241759e-07 4.8752863e-05 -5.8086789e-05 7.0466731e-06 -514.5113 0 416200 -514.5113 -514.5113 5.4693267e-08 7.9323232e-08 1.4724101e-08 7.0032468e-08 -514.5113 0 416227 -514.5113 -514.5113 7.550913e-08 7.6440174e-08 7.6160184e-08 7.3927032e-08 -514.5113 0 Loop time of 0.736878 on 1 procs for 572 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 = -514.51081773 -514.511302765 -514.511302765 Force two-norm initial, final = 0.198403 1.16006e-10 Force max component initial, final = 0.176968 6.05409e-11 Final line search alpha, max atom move = 1 6.05409e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61641 | 0.61641 | 0.61641 | 0.0 | 83.65 Neigh | 0.037345 | 0.037345 | 0.037345 | 0.0 | 5.07 Comm | 0.021546 | 0.021546 | 0.021546 | 0.0 | 2.92 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.08 Other | | 0.06081 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24763 ave 24763 max 24763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24763 Ave neighs/atom = 213.474 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416227 -514.58028 -514.58028 -173.49623 -19.447782 -54.118838 -446.92207 -514.58028 0 416300 -514.58165 -514.58165 -3.3902328 -3.6249863 3.978455 -10.524167 -514.58165 0 416400 -514.58169 -514.58169 -0.80121323 -0.94404845 -1.3172006 -0.14239065 -514.58169 0 416500 -514.58169 -514.58169 0.17754099 0.075542078 0.30625923 0.15082166 -514.58169 0 416600 -514.58169 -514.58169 -0.0058136604 0.13175974 -0.11372786 -0.035472866 -514.58169 0 416700 -514.58169 -514.58169 -0.0002853582 -0.0004977616 1.735543e-05 -0.00037566842 -514.58169 0 416800 -514.58169 -514.58169 -0.00017803862 -0.00024572199 -4.6937062e-05 -0.00024145683 -514.58169 0 416899 -514.58169 -514.58169 1.5179303e-06 3.0847349e-06 -2.2635439e-06 3.7325999e-06 -514.58169 0 Loop time of 0.797562 on 1 procs for 672 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.580284956 -514.581690127 -514.581690127 Force two-norm initial, final = 0.383935 5.6856e-09 Force max component initial, final = 0.353956 2.95608e-09 Final line search alpha, max atom move = 1 2.95608e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67417 | 0.67417 | 0.67417 | 0.0 | 84.53 Neigh | 0.035188 | 0.035188 | 0.035188 | 0.0 | 4.41 Comm | 0.02293 | 0.02293 | 0.02293 | 0.0 | 2.88 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.08 Other | | 0.06451 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24751 ave 24751 max 24751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24751 Ave neighs/atom = 213.371 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416899 -514.67693 -514.67693 -240.23338 1.7470524 -78.226886 -644.2203 -514.67693 0 416900 -514.67699 -514.67699 141.96696 206.79161 177.75824 41.351023 -514.67699 0 417000 -514.67944 -514.67944 2.0377843 35.452812 -26.957973 -2.3814858 -514.67944 0 417100 -514.67945 -514.67945 -0.99724282 0.17348123 3.6432392 -6.8084489 -514.67945 0 417200 -514.67945 -514.67945 0.011606556 0.051867726 0.016061657 -0.033109715 -514.67945 0 417292 -514.67945 -514.67945 2.58359e-05 -0.00046918167 5.3198714e-05 0.00049349065 -514.67945 0 Loop time of 0.497653 on 1 procs for 393 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.676933585 -514.67945335 -514.67945335 Force two-norm initial, final = 0.547411 9.96258e-07 Force max component initial, final = 0.510074 3.90724e-07 Final line search alpha, max atom move = 1 3.90724e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41151 | 0.41151 | 0.41151 | 0.0 | 82.69 Neigh | 0.031061 | 0.031061 | 0.031061 | 0.0 | 6.24 Comm | 0.014753 | 0.014753 | 0.014753 | 0.0 | 2.96 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.08 Other | | 0.03987 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24763 ave 24763 max 24763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24763 Ave neighs/atom = 213.474 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417292 -514.79868 -514.79868 -277.16941 63.906295 -98.41969 -796.99482 -514.79868 0 417300 -514.8008 -514.8008 94.038364 595.14964 -168.36034 -144.67421 -514.8008 0 417400 -514.80201 -514.80201 49.733793 98.465784 10.171554 40.564041 -514.80201 0 417500 -514.80214 -514.80214 -1.443632 2.6744927 -0.021621469 -6.9837674 -514.80214 0 417600 -514.80215 -514.80215 1.0680834 -5.1403884 3.722933 4.6217057 -514.80215 0 417700 -514.80215 -514.80215 -0.49134492 -0.41833468 -1.2552873 0.19958716 -514.80215 0 417800 -514.80215 -514.80215 -0.00080719995 0.00905001 -0.0041739097 -0.0072977002 -514.80215 0 417834 -514.80215 -514.80215 -0.0043347514 0.0052388416 -0.0052110055 -0.01303209 -514.80215 0 Loop time of 0.728773 on 1 procs for 542 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 = -514.798678239 -514.802150333 -514.802150333 Force two-norm initial, final = 0.675897 1.19368e-05 Force max component initial, final = 0.630813 1.03148e-05 Final line search alpha, max atom move = 1 1.03148e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56385 | 0.56385 | 0.56385 | 0.0 | 77.37 Neigh | 0.08586 | 0.08586 | 0.08586 | 0.0 | 11.78 Comm | 0.023447 | 0.023447 | 0.023447 | 0.0 | 3.22 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.08 Other | | 0.05488 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 156 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417834 -514.94083 -514.94083 -285.48552 149.2953 -112.97439 -892.77747 -514.94083 0 417900 -514.94471 -514.94471 -1.1053647 0.051717194 4.376892 -7.7447033 -514.94471 0 418000 -514.94483 -514.94483 -1.4358664 -1.0621571 0.8076583 -4.0531003 -514.94483 0 418100 -514.94483 -514.94483 0.42435117 -0.49560597 1.8980977 -0.12943821 -514.94483 0 418200 -514.94483 -514.94483 -0.0060566834 0.068276319 -0.099175623 0.012729254 -514.94483 0 418300 -514.94483 -514.94483 -0.0078407581 -0.0082439142 -0.0076943344 -0.0075840256 -514.94483 0 418324 -514.94483 -514.94483 -0.012365956 -0.011486973 -0.012450501 -0.013160394 -514.94483 0 Loop time of 0.580831 on 1 procs for 490 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 = -514.94083437 -514.944827339 -514.944827339 Force two-norm initial, final = 0.762325 1.98495e-05 Force max component initial, final = 0.706349 1.04127e-05 Final line search alpha, max atom move = 1 1.04127e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48289 | 0.48289 | 0.48289 | 0.0 | 83.14 Neigh | 0.035642 | 0.035642 | 0.035642 | 0.0 | 6.14 Comm | 0.016968 | 0.016968 | 0.016968 | 0.0 | 2.92 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.08 Other | | 0.04475 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24775 ave 24775 max 24775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24775 Ave neighs/atom = 213.578 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418324 -515.09563 -515.09563 -267.77393 240.40853 -119.05256 -924.67777 -515.09563 0 418400 -515.09953 -515.09953 16.66365 32.155569 -28.126902 45.962283 -515.09953 0 418500 -515.0996 -515.0996 -5.4435666 -2.8415149 -5.8760294 -7.6131556 -515.0996 0 418600 -515.09961 -515.09961 -1.6104364 -3.0953356 2.0499941 -3.7859678 -515.09961 0 418700 -515.09961 -515.09961 0.39927426 0.58027522 0.32046737 0.2970802 -515.09961 0 418800 -515.09961 -515.09961 -0.011621145 -0.15528255 -0.061134436 0.18155355 -515.09961 0 418900 -515.09961 -515.09961 -0.0010696375 -0.0040447362 0.00071495496 0.00012086886 -515.09961 0 419000 -515.09961 -515.09961 -8.3669762e-05 -0.00011960779 -8.6431854e-05 -4.4969637e-05 -515.09961 0 419029 -515.09961 -515.09961 5.3798116e-07 1.0958688e-06 1.2934277e-07 3.8873194e-07 -515.09961 0 Loop time of 0.873141 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.095634428 -515.099607039 -515.099607039 Force two-norm initial, final = 0.801675 7.08583e-09 Force max component initial, final = 0.731311 1.68997e-09 Final line search alpha, max atom move = 1 1.68997e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73433 | 0.73433 | 0.73433 | 0.0 | 84.10 Neigh | 0.041458 | 0.041458 | 0.041458 | 0.0 | 4.75 Comm | 0.025441 | 0.025441 | 0.025441 | 0.0 | 2.91 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.08 Other | | 0.07105 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24804 ave 24804 max 24804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24804 Ave neighs/atom = 213.828 Neighbor list builds = 83 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419029 -515.2527 -515.2527 -232.90302 314.37317 -114.96309 -898.11912 -515.2527 0 419100 -515.25605 -515.25605 38.576931 60.601257 4.7394511 50.390085 -515.25605 0 419200 -515.25619 -515.25619 0.15217998 -1.3866846 2.6948154 -0.85159087 -515.25619 0 419300 -515.25619 -515.25619 0.54698868 2.4838668 -0.9297498 0.086849041 -515.25619 0 419400 -515.25619 -515.25619 0.1424342 -1.6806032 3.8254305 -1.7175247 -515.25619 0 419500 -515.25619 -515.25619 0.011438091 0.082947366 0.0031764131 -0.051809506 -515.25619 0 419600 -515.25619 -515.25619 0.011007026 -0.029413559 0.058878398 0.0035562384 -515.25619 0 419700 -515.25619 -515.25619 0.0033756626 0.0061574835 0.00053118323 0.0034383209 -515.25619 0 419800 -515.25619 -515.25619 -1.9128648e-08 -4.4307215e-06 -2.4653556e-06 6.8386912e-06 -515.25619 0 419900 -515.25619 -515.25619 1.9353003e-08 3.6605747e-08 3.1075416e-08 -9.6221522e-09 -515.25619 0 419959 -515.25619 -515.25619 2.9275912e-08 3.5451846e-08 7.4704991e-08 -2.2329101e-08 -515.25619 0 Loop time of 1.20796 on 1 procs for 930 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.252703417 -515.25619379 -515.25619379 Force two-norm initial, final = 0.794809 6.82479e-11 Force max component initial, final = 0.710068 5.90508e-11 Final line search alpha, max atom move = 1 5.90508e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0299 | 1.0299 | 1.0299 | 0.0 | 85.26 Neigh | 0.040729 | 0.040729 | 0.040729 | 0.0 | 3.37 Comm | 0.034471 | 0.034471 | 0.034471 | 0.0 | 2.85 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.08 Other | | 0.1017 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24847 ave 24847 max 24847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24847 Ave neighs/atom = 214.198 Neighbor list builds = 78 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419959 -515.40024 -515.40024 -189.69585 350.02833 -100.22358 -818.8923 -515.40024 0 420000 -515.40281 -515.40281 -15.014554 -1.3885816 -13.731775 -29.923306 -515.40281 0 420100 -515.40294 -515.40294 0.10698875 0.06665882 0.093742224 0.16056521 -515.40294 0 420200 -515.40294 -515.40294 -0.3401548 -0.037948356 0.10048839 -1.0830044 -515.40294 0 420300 -515.40294 -515.40294 -0.018990414 -0.087631983 -0.16440727 0.19506801 -515.40294 0 420400 -515.40294 -515.40294 -0.0010235556 0.0019929346 -0.0014703164 -0.0035932848 -515.40294 0 420500 -515.40294 -515.40294 -9.1846437e-06 -2.6569541e-05 -1.8279286e-05 1.7294896e-05 -515.40294 0 420600 -515.40294 -515.40294 -7.1174226e-07 1.6842657e-07 1.4921314e-06 -3.7957847e-06 -515.40294 0 420700 -515.40294 -515.40294 -4.6557896e-08 9.7772203e-09 -1.5073681e-07 1.285899e-09 -515.40294 0 420751 -515.40294 -515.40294 1.5120467e-09 1.4755628e-08 -5.7221173e-09 -4.4973703e-09 -515.40294 0 Loop time of 0.953156 on 1 procs for 792 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.400239941 -515.402941802 -515.402941802 Force two-norm initial, final = 0.73993 1.68491e-11 Force max component initial, final = 0.647251 1.16578e-11 Final line search alpha, max atom move = 1 1.16578e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81111 | 0.81111 | 0.81111 | 0.0 | 85.10 Neigh | 0.037041 | 0.037041 | 0.037041 | 0.0 | 3.89 Comm | 0.027312 | 0.027312 | 0.027312 | 0.0 | 2.87 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.08 Other | | 0.07673 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24862 ave 24862 max 24862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24862 Ave neighs/atom = 214.328 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420751 -515.52642 -515.52642 -147.98702 328.87381 -79.274728 -693.56015 -515.52642 0 420800 -515.52815 -515.52815 7.5216084 -8.6721892 21.697316 9.5396987 -515.52815 0 420900 -515.52822 -515.52822 -1.1596053 -0.49982669 -1.6862036 -1.2927856 -515.52822 0 421000 -515.52822 -515.52822 -2.1090272 -3.8351173 -2.2433482 -0.24861605 -515.52822 0 421100 -515.52822 -515.52822 0.0687259 -0.079593677 0.30880844 -0.023037065 -515.52822 0 421200 -515.52822 -515.52822 0.00018849025 -0.0027296125 9.9236533e-05 0.0031958467 -515.52822 0 421204 -515.52822 -515.52822 3.9571567e-05 0.00099933947 0.00038962726 -0.001270252 -515.52822 0 Loop time of 0.499321 on 1 procs for 453 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 = -515.526421018 -515.52821994 -515.52821994 Force two-norm initial, final = 0.63458 1.47767e-06 Force max component initial, final = 0.548072 1.00393e-06 Final line search alpha, max atom move = 1 1.00393e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42829 | 0.42829 | 0.42829 | 0.0 | 85.78 Neigh | 0.01788 | 0.01788 | 0.01788 | 0.0 | 3.58 Comm | 0.013879 | 0.013879 | 0.013879 | 0.0 | 2.78 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.08 Other | | 0.03876 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24854 ave 24854 max 24854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24854 Ave neighs/atom = 214.259 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421204 -515.62089 -515.62089 -112.01804 248.71817 -53.803836 -530.96845 -515.62089 0 421300 -515.62185 -515.62185 -0.23991893 -0.8504277 -3.08505 3.2157209 -515.62185 0 421400 -515.62185 -515.62185 0.00036093416 -0.95293174 -1.4810328 2.4350473 -515.62185 0 421500 -515.62185 -515.62185 -0.12220611 0.20826857 -0.44822248 -0.12666442 -515.62185 0 421600 -515.62185 -515.62185 -0.22773594 -0.59094971 0.45788741 -0.55014554 -515.62185 0 421700 -515.62185 -515.62185 -0.00061176703 -0.00075585778 -0.00071226671 -0.00036717661 -515.62185 0 421800 -515.62185 -515.62185 -4.2805046e-06 -6.2328404e-06 -1.5714451e-06 -5.0372282e-06 -515.62185 0 421900 -515.62185 -515.62185 -6.2976942e-07 -3.8912754e-07 -9.1231517e-07 -5.8786556e-07 -515.62185 0 421920 -515.62185 -515.62185 1.0696071e-10 -3.0206315e-09 -3.5031662e-09 6.8446799e-09 -515.62185 0 Loop time of 0.82175 on 1 procs for 716 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.620889197 -515.621853874 -515.621853874 Force two-norm initial, final = 0.482499 1.75436e-11 Force max component initial, final = 0.419523 5.40865e-12 Final line search alpha, max atom move = 1 5.40865e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71116 | 0.71116 | 0.71116 | 0.0 | 86.54 Neigh | 0.01968 | 0.01968 | 0.01968 | 0.0 | 2.39 Comm | 0.022888 | 0.022888 | 0.022888 | 0.0 | 2.79 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.08 Other | | 0.06718 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421920 -515.67593 -515.67593 -80.401109 122.43097 -22.937172 -340.69712 -515.67593 0 422000 -515.67626 -515.67626 -10.207834 -13.875874 -25.496044 8.748418 -515.67626 0 422100 -515.67628 -515.67628 2.8898534 1.0303421 9.7619971 -2.1227788 -515.67628 0 422200 -515.67628 -515.67628 -0.048950356 -0.046069272 -0.15628408 0.055502279 -515.67628 0 422300 -515.67628 -515.67628 0.0057899391 0.01786353 -0.0074818427 0.0069881301 -515.67628 0 422400 -515.67628 -515.67628 2.8512313e-07 -3.0975561e-07 7.0475553e-07 4.6036946e-07 -515.67628 0 422500 -515.67628 -515.67628 2.0482225e-09 -5.1393854e-10 -4.6470115e-09 1.1305617e-08 -515.67628 0 422514 -515.67628 -515.67628 1.2064631e-08 1.4957259e-08 1.2147419e-08 9.0892143e-09 -515.67628 0 Loop time of 0.718964 on 1 procs for 594 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.675930929 -515.676277043 -515.676277043 Force two-norm initial, final = 0.296068 2.37811e-11 Force max component initial, final = 0.269159 1.18147e-11 Final line search alpha, max atom move = 1 1.18147e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60035 | 0.60035 | 0.60035 | 0.0 | 83.50 Neigh | 0.039988 | 0.039988 | 0.039988 | 0.0 | 5.56 Comm | 0.021004 | 0.021004 | 0.021004 | 0.0 | 2.92 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.08 Other | | 0.0569 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24881 ave 24881 max 24881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24881 Ave neighs/atom = 214.491 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422514 -515.68733 -515.68733 -51.329261 -30.621083 12.157929 -135.52463 -515.68733 0 422600 -515.68737 -515.68737 0.047822748 -0.29416225 -0.55487841 0.9925089 -515.68737 0 422700 -515.68737 -515.68737 -0.48309434 -0.70540283 -0.36454812 -0.37933207 -515.68737 0 422756 -515.68737 -515.68737 -0.032662412 -0.022147109 -0.031488854 -0.044351274 -515.68737 0 Loop time of 0.295997 on 1 procs for 242 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.687331491 -515.687374173 -515.687374173 Force two-norm initial, final = 0.112524 6.20517e-05 Force max component initial, final = 0.10706 3.50367e-05 Final line search alpha, max atom move = 1 3.50367e-05 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25484 | 0.25484 | 0.25484 | 0.0 | 86.09 Neigh | 0.0085366 | 0.0085366 | 0.0085366 | 0.0 | 2.88 Comm | 0.0082831 | 0.0082831 | 0.0082831 | 0.0 | 2.80 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.09 Other | | 0.02403 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422756 -515.65483 -515.65483 -22.987605 -187.47817 48.853186 69.662169 -515.65483 0 422800 -515.65491 -515.65491 -3.3608406 -1.1746316 -4.295412 -4.612478 -515.65491 0 422900 -515.65491 -515.65491 -0.0012000724 0.17270841 0.41399083 -0.59029946 -515.65491 0 422985 -515.65491 -515.65491 0.047976938 -0.02216467 -0.01246097 0.17855646 -515.65491 0 Loop time of 0.291965 on 1 procs for 229 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.654828279 -515.654913508 -515.654913508 Force two-norm initial, final = 0.169116 0.00017881 Force max component initial, final = 0.148097 0.000141044 Final line search alpha, max atom move = 1 0.000141044 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25214 | 0.25214 | 0.25214 | 0.0 | 86.36 Neigh | 0.0070772 | 0.0070772 | 0.0070772 | 0.0 | 2.42 Comm | 0.0080361 | 0.0080361 | 0.0080361 | 0.0 | 2.75 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.08 Other | | 0.02443 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24893 ave 24893 max 24893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24893 Ave neighs/atom = 214.595 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 : 422985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422985 -515.58208 -515.58208 7.6403091 -323.88759 84.741653 262.06686 -515.58208 0 423000 -515.58246 -515.58246 -21.41001 -48.060759 -24.256771 8.0874997 -515.58246 0 423100 -515.58251 -515.58251 -0.20616568 -1.4405766 -1.1295875 1.9516671 -515.58251 0 423200 -515.58251 -515.58251 2.3937052 1.368327 2.2103249 3.6024639 -515.58251 0 423300 -515.58251 -515.58251 0.10975008 0.17253005 0.14690486 0.0098153403 -515.58251 0 423400 -515.58251 -515.58251 0.13018589 0.045732755 0.085542521 0.2592824 -515.58251 0 423429 -515.58251 -515.58251 0.0013042704 -0.043913455 0.013744388 0.034081878 -515.58251 0 Loop time of 0.517729 on 1 procs for 444 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.582078746 -515.582510563 -515.582510563 Force two-norm initial, final = 0.34984 4.71445e-05 Force max component initial, final = 0.255852 3.46956e-05 Final line search alpha, max atom move = 1 3.46956e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44509 | 0.44509 | 0.44509 | 0.0 | 85.97 Neigh | 0.016077 | 0.016077 | 0.016077 | 0.0 | 3.11 Comm | 0.0143 | 0.0143 | 0.0143 | 0.0 | 2.76 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.08 Other | | 0.04176 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24868 ave 24868 max 24868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24868 Ave neighs/atom = 214.379 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423429 -515.4762 -515.4762 44.724154 -417.01418 118.51904 432.6676 -515.4762 0 423500 -515.47718 -515.47718 0.78381588 4.5103125 4.3109076 -6.4697725 -515.47718 0 423600 -515.47719 -515.47719 0.76641467 0.51535016 1.9335138 -0.14961995 -515.47719 0 423700 -515.47719 -515.47719 0.38932389 -0.33425708 0.67144269 0.83078607 -515.47719 0 423800 -515.47719 -515.47719 -0.098044783 -0.11220178 -0.037040209 -0.14489236 -515.47719 0 423900 -515.47719 -515.47719 -0.0058347924 0.0050766592 -0.015160014 -0.007421022 -515.47719 0 424000 -515.47719 -515.47719 -0.00024077709 3.5937363e-05 -0.0005449314 -0.00021333724 -515.47719 0 424100 -515.47719 -515.47719 6.946133e-07 1.1832836e-06 -4.9932318e-07 1.3998794e-06 -515.47719 0 424196 -515.47719 -515.47719 7.7279554e-09 6.8266259e-09 -2.1393076e-09 1.8496548e-08 -515.47719 0 Loop time of 0.869695 on 1 procs for 767 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 = -515.476199571 -515.477188988 -515.477188988 Force two-norm initial, final = 0.50486 2.11755e-11 Force max component initial, final = 0.341791 1.46099e-11 Final line search alpha, max atom move = 1 1.46099e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75414 | 0.75414 | 0.75414 | 0.0 | 86.71 Neigh | 0.02025 | 0.02025 | 0.02025 | 0.0 | 2.33 Comm | 0.024246 | 0.024246 | 0.024246 | 0.0 | 2.79 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.08 Other | | 0.07019 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24852 ave 24852 max 24852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24852 Ave neighs/atom = 214.241 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424196 -515.34696 -515.34696 89.125365 -454.13276 145.82677 575.68208 -515.34696 0 424200 -515.34797 -515.34797 490.92926 547.10256 32.10566 893.57957 -515.34797 0 424300 -515.34859 -515.34859 4.441106 4.0639853 8.9822878 0.27704494 -515.34859 0 424400 -515.34859 -515.34859 -0.069144596 0.36878739 0.95160758 -1.5278288 -515.34859 0 424500 -515.34859 -515.34859 -0.67336156 -1.5696902 -0.19991038 -0.25048406 -515.34859 0 424600 -515.34859 -515.34859 -0.023529449 0.043136251 0.064763646 -0.17848824 -515.34859 0 424700 -515.34859 -515.34859 -0.00044604677 -0.0014277447 -0.0011768968 0.0012665012 -515.34859 0 424800 -515.34859 -515.34859 1.6328096e-05 -3.1748936e-06 -7.0137586e-06 5.9172939e-05 -515.34859 0 424900 -515.34859 -515.34859 3.0103066e-09 1.2419789e-07 -8.1182158e-08 -3.3984809e-08 -515.34859 0 424916 -515.34859 -515.34859 5.7205537e-08 -9.0080569e-08 2.2116949e-07 4.0527692e-08 -515.34859 0 Loop time of 0.876608 on 1 procs for 720 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 = -515.346958539 -515.348592621 -515.348592621 Force two-norm initial, final = 0.61775 2.04121e-10 Force max component initial, final = 0.4548 1.74731e-10 Final line search alpha, max atom move = 1 1.74731e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76031 | 0.76031 | 0.76031 | 0.0 | 86.73 Neigh | 0.017878 | 0.017878 | 0.017878 | 0.0 | 2.04 Comm | 0.024207 | 0.024207 | 0.024207 | 0.0 | 2.76 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.08 Other | | 0.0733 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24845 ave 24845 max 24845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24845 Ave neighs/atom = 214.181 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 : 424916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424916 -515.20563 -515.20563 137.96755 -434.55112 160.52859 687.92517 -515.20563 0 425000 -515.20783 -515.20783 7.3171017 5.8674003 19.571928 -3.4880232 -515.20783 0 425100 -515.20787 -515.20787 0.48408322 2.1197072 -0.44357727 -0.22388031 -515.20787 0 425200 -515.20787 -515.20787 1.1613941 1.2280603 1.2507753 1.0053466 -515.20787 0 425300 -515.20787 -515.20787 0.14945842 -0.38993584 0.36159036 0.47672074 -515.20787 0 425400 -515.20787 -515.20787 0.20485416 -0.12698806 0.93696029 -0.19540975 -515.20787 0 425500 -515.20787 -515.20787 -0.016271396 -0.34516613 -0.18508079 0.48143273 -515.20787 0 425600 -515.20787 -515.20787 0.024534255 0.1426637 0.092440591 -0.16150153 -515.20787 0 425700 -515.20787 -515.20787 -0.0005689347 -0.016545968 0.036800368 -0.021961204 -515.20787 0 425788 -515.20787 -515.20787 4.8733354e-06 0.00033787576 -0.00056731139 0.00024405564 -515.20787 0 Loop time of 1.00451 on 1 procs for 872 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 = -515.205628706 -515.207866793 -515.207866793 Force two-norm initial, final = 0.686943 5.59007e-07 Force max component initial, final = 0.543539 4.48278e-07 Final line search alpha, max atom move = 1 4.48278e-07 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8616 | 0.8616 | 0.8616 | 0.0 | 85.77 Neigh | 0.03142 | 0.03142 | 0.03142 | 0.0 | 3.13 Comm | 0.028547 | 0.028547 | 0.028547 | 0.0 | 2.84 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.08 Other | | 0.08196 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24845 ave 24845 max 24845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24845 Ave neighs/atom = 214.181 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425788 -515.06381 -515.06381 188.10273 -363.44876 162.04521 765.71173 -515.06381 0 425800 -515.06604 -515.06604 -60.050976 128.45631 -459.48189 150.87265 -515.06604 0 425900 -515.06648 -515.06648 3.6763327 10.90657 2.9318008 -2.8093723 -515.06648 0 426000 -515.06649 -515.06649 -1.0483548 0.53046246 -2.5334543 -1.1420724 -515.06649 0 426100 -515.06649 -515.06649 0.11411017 0.53393468 -0.048050475 -0.1435537 -515.06649 0 426200 -515.06649 -515.06649 -0.0075865062 -0.080158241 0.04755114 0.0098475816 -515.06649 0 426207 -515.06649 -515.06649 -0.0012242324 -0.0026598978 0.016042748 -0.017055548 -515.06649 0 Loop time of 0.504485 on 1 procs for 419 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.063807493 -515.066487432 -515.066487432 Force two-norm initial, final = 0.715858 1.93254e-05 Force max component initial, final = 0.605107 1.34769e-05 Final line search alpha, max atom move = 1 1.34769e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41009 | 0.41009 | 0.41009 | 0.0 | 81.29 Neigh | 0.039747 | 0.039747 | 0.039747 | 0.0 | 7.88 Comm | 0.015178 | 0.015178 | 0.015178 | 0.0 | 3.01 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.09 Other | | 0.03892 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24833 ave 24833 max 24833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24833 Ave neighs/atom = 214.078 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426207 -514.93219 -514.93219 229.23454 -259.56218 151.84816 795.41765 -514.93219 0 426300 -514.93499 -514.93499 6.7779801 0.99170292 13.324551 6.0176864 -514.93499 0 426400 -514.93501 -514.93501 -0.39420788 -0.61019377 0.33958525 -0.91201512 -514.93501 0 426500 -514.93501 -514.93501 1.1094871 -0.45961249 1.4050535 2.3830202 -514.93501 0 426600 -514.93501 -514.93501 -0.28694266 -0.33366702 -0.72828372 0.20112277 -514.93501 0 426700 -514.93501 -514.93501 -0.12144198 -0.10138603 -0.17570673 -0.087233186 -514.93501 0 426798 -514.93501 -514.93501 -0.058189064 0.053729224 -0.060129706 -0.16816671 -514.93501 0 Loop time of 0.698313 on 1 procs for 591 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 = -514.932185567 -514.935006438 -514.935006438 Force two-norm initial, final = 0.705579 0.00015153 Force max component initial, final = 0.628732 0.000132918 Final line search alpha, max atom move = 1 0.000132918 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59165 | 0.59165 | 0.59165 | 0.0 | 84.73 Neigh | 0.02862 | 0.02862 | 0.02862 | 0.0 | 4.10 Comm | 0.020103 | 0.020103 | 0.020103 | 0.0 | 2.88 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.09 Other | | 0.05721 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 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 : 426798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426798 -514.81931 -514.81931 249.82546 -147.90103 130.96835 766.40906 -514.81931 0 426800 -514.81943 -514.81943 40.406297 139.93756 95.590903 -114.30957 -514.81943 0 426900 -514.82188 -514.82188 -4.9040322 -13.060668 0.13320838 -1.7846368 -514.82188 0 427000 -514.82188 -514.82188 -0.099710548 -3.800066 3.3663388 0.13459559 -514.82188 0 427100 -514.82189 -514.82189 0.28677565 -0.87735086 1.1474019 0.59027593 -514.82189 0 427200 -514.82189 -514.82189 0.016071686 -0.92021981 0.05742801 0.91100685 -514.82189 0 427300 -514.82189 -514.82189 0.026131236 0.048766133 0.019319513 0.010308061 -514.82189 0 427345 -514.82189 -514.82189 -0.01887971 -0.06589815 0.0019158574 0.0073431624 -514.82189 0 Loop time of 0.665376 on 1 procs for 547 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 = -514.81931307 -514.821885265 -514.821885265 Force two-norm initial, final = 0.655834 5.30899e-05 Force max component initial, final = 0.605979 5.21229e-05 Final line search alpha, max atom move = 1 5.21229e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55456 | 0.55456 | 0.55456 | 0.0 | 83.35 Neigh | 0.03773 | 0.03773 | 0.03773 | 0.0 | 5.67 Comm | 0.019626 | 0.019626 | 0.019626 | 0.0 | 2.95 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.08 Other | | 0.05278 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427345 -514.73097 -514.73097 239.89829 -60.50412 102.06523 678.13376 -514.73097 0 427400 -514.73286 -514.73286 -60.210365 -71.375544 -31.391487 -77.864065 -514.73286 0 427500 -514.73293 -514.73293 2.2484978 -0.88261802 3.9776041 3.6505073 -514.73293 0 427600 -514.73293 -514.73293 -1.7415522 0.27085903 -3.8810868 -1.6144289 -514.73293 0 427700 -514.73293 -514.73293 1.2078672 1.2147672 1.2397145 1.16912 -514.73293 0 427800 -514.73293 -514.73293 0.17490661 0.17075638 0.099296781 0.25466667 -514.73293 0 427900 -514.73293 -514.73293 0.071590265 -0.06407706 0.14103205 0.13781581 -514.73293 0 428000 -514.73293 -514.73293 0.063368652 0.12403351 -0.067987433 0.13405988 -514.73293 0 428100 -514.73293 -514.73293 0.001014525 0.005997896 0.03763454 -0.040588861 -514.73293 0 428200 -514.73293 -514.73293 -0.00014557034 -0.00044781074 -0.00028387919 0.00029497892 -514.73293 0 428249 -514.73293 -514.73293 0.0002245096 8.1630223e-05 0.00017805938 0.0004138392 -514.73293 0 Loop time of 0.997264 on 1 procs for 904 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.730969628 -514.732931091 -514.732931091 Force two-norm initial, final = 0.568523 3.63077e-07 Force max component initial, final = 0.536352 3.27312e-07 Final line search alpha, max atom move = 1 3.27312e-07 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86095 | 0.86095 | 0.86095 | 0.0 | 86.33 Neigh | 0.026815 | 0.026815 | 0.026815 | 0.0 | 2.69 Comm | 0.027778 | 0.027778 | 0.027778 | 0.0 | 2.79 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.08 Other | | 0.08072 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24804 ave 24804 max 24804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24804 Ave neighs/atom = 213.828 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428249 -514.67034 -514.67034 197.12375 -14.046897 69.098332 536.31983 -514.67034 0 428300 -514.67144 -514.67144 -10.698784 -8.7430711 -14.01529 -9.337989 -514.67144 0 428400 -514.6715 -514.6715 0.80913957 -1.1725839 1.0419144 2.5580882 -514.6715 0 428500 -514.6715 -514.6715 0.51920175 -1.0680314 -0.70793026 3.333567 -514.6715 0 428600 -514.6715 -514.6715 0.1295451 0.15008754 0.09567824 0.1428695 -514.6715 0 428700 -514.6715 -514.6715 -0.00015266558 0.0018418852 -0.00051653687 -0.0017833451 -514.6715 0 428800 -514.6715 -514.6715 -2.3483778e-06 8.715641e-06 -1.478699e-05 -9.7378453e-07 -514.6715 0 428878 -514.6715 -514.6715 -5.8015593e-08 -7.7200043e-08 -7.7259017e-08 -1.9587718e-08 -514.6715 0 Loop time of 0.752237 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.6703425 -514.671499701 -514.671499701 Force two-norm initial, final = 0.444161 1.31684e-10 Force max component initial, final = 0.424319 6.11413e-11 Final line search alpha, max atom move = 1 6.11413e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63507 | 0.63507 | 0.63507 | 0.0 | 84.42 Neigh | 0.036559 | 0.036559 | 0.036559 | 0.0 | 4.86 Comm | 0.021554 | 0.021554 | 0.021554 | 0.0 | 2.87 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.08 Other | | 0.05836 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24796 ave 24796 max 24796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24796 Ave neighs/atom = 213.759 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428878 -514.63861 -514.63861 132.85507 4.6590159 36.656648 357.24953 -514.63861 0 428900 -514.63896 -514.63896 -6.2185807 -1.0544632 -6.5328238 -11.068455 -514.63896 0 429000 -514.63905 -514.63905 14.843119 21.298082 17.493042 5.7382329 -514.63905 0 429100 -514.63905 -514.63905 -0.32522608 -0.014952293 -0.89624302 -0.064482926 -514.63905 0 429200 -514.63905 -514.63905 0.0042844129 0.0017953942 0.0049369741 0.0061208705 -514.63905 0 429300 -514.63905 -514.63905 -3.3587433e-06 -3.5132288e-06 -1.3276945e-06 -5.2353065e-06 -514.63905 0 429400 -514.63905 -514.63905 2.3663379e-08 2.6674096e-08 5.9185781e-08 -1.4869739e-08 -514.63905 0 429444 -514.63905 -514.63905 -7.1190825e-09 -5.9666845e-09 -1.2645696e-08 -2.7448674e-09 -514.63905 0 Loop time of 0.72596 on 1 procs for 566 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 = -514.638609665 -514.639051946 -514.639051946 Force two-norm initial, final = 0.292048 1.68286e-11 Force max component initial, final = 0.282716 1.00092e-11 Final line search alpha, max atom move = 1 1.00092e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61745 | 0.61745 | 0.61745 | 0.0 | 85.05 Neigh | 0.025492 | 0.025492 | 0.025492 | 0.0 | 3.51 Comm | 0.020809 | 0.020809 | 0.020809 | 0.0 | 2.87 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.08 Other | | 0.0615 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24779 ave 24779 max 24779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24779 Ave neighs/atom = 213.612 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429444 -514.63579 -514.63579 61.44182 17.173216 7.9679018 159.18434 -514.63579 0 429500 -514.63585 -514.63585 -12.657455 -11.19824 -10.788265 -15.98586 -514.63585 0 429600 -514.63585 -514.63585 -0.48863542 -1.5631013 2.3755551 -2.27836 -514.63585 0 429700 -514.63585 -514.63585 -0.067238492 -0.055112138 -0.11954019 -0.02706315 -514.63585 0 429800 -514.63585 -514.63585 -0.0013085359 0.017122936 0.012106252 -0.033154797 -514.63585 0 429900 -514.63585 -514.63585 9.416033e-05 0.00026796136 0.00022183324 -0.00020731361 -514.63585 0 430000 -514.63585 -514.63585 9.7652545e-07 -1.0001008e-06 2.99509e-07 3.6301682e-06 -514.63585 0 430100 -514.63585 -514.63585 -7.1612604e-10 3.580749e-08 1.0776407e-08 -4.8732275e-08 -514.63585 0 Loop time of 0.815212 on 1 procs for 656 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.635794734 -514.635854742 -514.635854742 Force two-norm initial, final = 0.128569 5.10595e-11 Force max component initial, final = 0.125994 3.85713e-11 Final line search alpha, max atom move = 1 3.85713e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71259 | 0.71259 | 0.71259 | 0.0 | 87.41 Neigh | 0.0088468 | 0.0088468 | 0.0088468 | 0.0 | 1.09 Comm | 0.022508 | 0.022508 | 0.022508 | 0.0 | 2.76 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.08 Other | | 0.07046 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24771 ave 24771 max 24771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24771 Ave neighs/atom = 213.543 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 : 430100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430100 -514.66141 -514.66141 -16.612026 20.102794 -20.036547 -49.902324 -514.66141 0 430200 -514.66153 -514.66153 0.71925568 -1.9324773 6.0373064 -1.947062 -514.66153 0 430300 -514.66153 -514.66153 0.69196435 1.137741 0.77259426 0.16555784 -514.66153 0 430400 -514.66153 -514.66153 0.34893224 0.36379671 0.55810791 0.1248921 -514.66153 0 430500 -514.66153 -514.66153 0.054801441 -0.0045899693 0.014933633 0.15406066 -514.66153 0 430600 -514.66153 -514.66153 -0.020419572 -0.060541491 0.038005439 -0.038722664 -514.66153 0 430700 -514.66153 -514.66153 -0.0024495159 -0.0018652133 -0.0030397945 -0.0024435399 -514.66153 0 430800 -514.66153 -514.66153 -0.00012507849 -0.00011536337 -0.00015870626 -0.00010116585 -514.66153 0 430884 -514.66153 -514.66153 -1.3234454e-06 -1.3616027e-06 -1.2457141e-06 -1.3630196e-06 -514.66153 0 Loop time of 0.99113 on 1 procs for 784 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.661411163 -514.661532383 -514.661532383 Force two-norm initial, final = 0.0687346 1.85497e-09 Force max component initial, final = 0.0395 1.07888e-09 Final line search alpha, max atom move = 1 1.07888e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86335 | 0.86335 | 0.86335 | 0.0 | 87.11 Neigh | 0.011648 | 0.011648 | 0.011648 | 0.0 | 1.18 Comm | 0.02793 | 0.02793 | 0.02793 | 0.0 | 2.82 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.08 Other | | 0.0872 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24771 ave 24771 max 24771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24771 Ave neighs/atom = 213.543 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 : 430884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430884 -514.71467 -514.71467 -99.212525 14.478863 -50.436101 -261.68034 -514.71467 0 430900 -514.71519 -514.71519 -8.2038911 -53.973914 20.364171 8.9980694 -514.71519 0 431000 -514.71528 -514.71528 -1.3901365 -2.1519337 1.5862578 -3.6047338 -514.71528 0 431100 -514.71528 -514.71528 0.54895632 0.82064174 -0.23260306 1.0588303 -514.71528 0 431200 -514.71529 -514.71529 -0.11908191 -0.079952613 0.18180873 -0.45910185 -514.71529 0 431300 -514.71529 -514.71529 0.011058542 0.0058068653 0.0080771846 0.019291575 -514.71529 0 431400 -514.71529 -514.71529 9.9701351e-07 6.6423284e-05 -5.7451813e-05 -5.9804306e-06 -514.71529 0 431450 -514.71529 -514.71529 -3.2107939e-06 -2.2304431e-06 -4.2268066e-06 -3.1751319e-06 -514.71529 0 Loop time of 0.68106 on 1 procs for 566 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 = -514.714665224 -514.715285722 -514.715285722 Force two-norm initial, final = 0.235342 5.45449e-09 Force max component initial, final = 0.207122 3.34503e-09 Final line search alpha, max atom move = 1 3.34503e-09 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57578 | 0.57578 | 0.57578 | 0.0 | 84.54 Neigh | 0.027967 | 0.027967 | 0.027967 | 0.0 | 4.11 Comm | 0.02061 | 0.02061 | 0.02061 | 0.0 | 3.03 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.08 Other | | 0.05602 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24779 ave 24779 max 24779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24779 Ave neighs/atom = 213.612 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431450 -514.79429 -514.79429 -168.99973 29.654916 -81.074095 -455.58001 -514.79429 0 431500 -514.7956 -514.7956 -10.739184 6.0987123 -6.112792 -32.203472 -514.7956 0 431600 -514.79569 -514.79569 -1.3884857 -3.752827 -0.54881271 0.13618244 -514.79569 0 431700 -514.79569 -514.79569 1.0492083 1.2480817 4.6877883 -2.7882449 -514.79569 0 431800 -514.79569 -514.79569 0.17616621 -1.2858683 0.90004132 0.91432565 -514.79569 0 431874 -514.79569 -514.79569 -0.028762846 0.14951311 -0.16043793 -0.075363725 -514.79569 0 Loop time of 0.519951 on 1 procs for 424 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.794294679 -514.79569122 -514.79569122 Force two-norm initial, final = 0.396592 0.000185821 Force max component initial, final = 0.360539 0.000126938 Final line search alpha, max atom move = 1 0.000126938 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41348 | 0.41348 | 0.41348 | 0.0 | 79.52 Neigh | 0.048756 | 0.048756 | 0.048756 | 0.0 | 9.38 Comm | 0.01656 | 0.01656 | 0.01656 | 0.0 | 3.18 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.08 Other | | 0.04066 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431874 -514.89793 -514.89793 -211.10437 86.562979 -109.03981 -610.83626 -514.89793 0 431900 -514.89988 -514.89988 -74.350063 -100.9054 -47.86233 -74.282465 -514.89988 0 432000 -514.90009 -514.90009 -5.0586012 -11.31288 -4.4150304 0.55210723 -514.90009 0 432100 -514.90009 -514.90009 -2.0713638 0.9036241 -7.9223046 0.80458905 -514.90009 0 432200 -514.90009 -514.90009 0.12559852 0.086577299 0.35689853 -0.066680265 -514.90009 0 432300 -514.90009 -514.90009 0.0094196081 0.0098243641 0.0098620267 0.0085724335 -514.90009 0 432400 -514.90009 -514.90009 -0.00094030842 -0.00014320278 -0.00028162771 -0.0023960948 -514.90009 0 432500 -514.90009 -514.90009 -2.0868936e-07 -2.0253711e-06 -2.5010652e-06 3.9003682e-06 -514.90009 0 432600 -514.90009 -514.90009 7.4817691e-08 9.7573753e-08 6.1834434e-08 6.5044885e-08 -514.90009 0 432630 -514.90009 -514.90009 1.6901745e-09 2.2134141e-08 -1.3754633e-08 -3.3089843e-09 -514.90009 0 Loop time of 0.865605 on 1 procs for 756 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 = -514.897926075 -514.90009288 -514.90009288 Force two-norm initial, final = 0.529567 5.71427e-11 Force max component initial, final = 0.483291 1.7507e-11 Final line search alpha, max atom move = 1 1.7507e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74407 | 0.74407 | 0.74407 | 0.0 | 85.96 Neigh | 0.022905 | 0.022905 | 0.022905 | 0.0 | 2.65 Comm | 0.024748 | 0.024748 | 0.024748 | 0.0 | 2.86 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.08 Other | | 0.07296 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24791 ave 24791 max 24791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24791 Ave neighs/atom = 213.716 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 : 432630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432630 -515.02114 -515.02114 -224.52669 171.72331 -130.74752 -714.55585 -515.02114 0 432700 -515.02372 -515.02372 -32.15851 6.8145954 -71.430366 -31.859759 -515.02372 0 432800 -515.02381 -515.02381 -5.1994989 -16.316761 -7.1551863 7.8734504 -515.02381 0 432900 -515.02382 -515.02382 3.1435162 0.68171998 9.3803333 -0.6315048 -515.02382 0 433000 -515.02382 -515.02382 -3.8733086 -1.6938789 -7.7934096 -2.1326372 -515.02382 0 433100 -515.02382 -515.02382 -1.6182722 -1.9037757 -1.2981368 -1.652904 -515.02382 0 433200 -515.02382 -515.02382 -0.15643452 -0.16735844 -0.18973435 -0.11221078 -515.02382 0 433300 -515.02382 -515.02382 -0.071333036 -0.080817345 -0.08243449 -0.050747273 -515.02382 0 433400 -515.02382 -515.02382 -0.0029833023 -0.017487681 0.0041354029 0.004402371 -515.02382 0 433500 -515.02382 -515.02382 2.2454413e-07 2.5611709e-07 -1.8493301e-08 4.3600861e-07 -515.02382 0 433568 -515.02382 -515.02382 -5.6802684e-09 -2.690138e-09 -3.3966719e-09 -1.0953995e-08 -515.02382 0 Loop time of 1.10971 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 = -515.021138662 -515.023820231 -515.023820231 Force two-norm initial, final = 0.626313 1.25019e-11 Force max component initial, final = 0.565192 8.66464e-12 Final line search alpha, max atom move = 1 8.66464e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91646 | 0.91646 | 0.91646 | 0.0 | 82.59 Neigh | 0.068736 | 0.068736 | 0.068736 | 0.0 | 6.19 Comm | 0.033509 | 0.033509 | 0.033509 | 0.0 | 3.02 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.08 Other | | 0.08991 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 142 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433568 -515.15686 -515.15686 -214.92038 263.44237 -144.85831 -763.3452 -515.15686 0 433600 -515.15932 -515.15932 7.7665256 24.307479 -79.624667 78.616765 -515.15932 0 433700 -515.15966 -515.15966 8.0915375 8.0688158 2.1580221 14.047774 -515.15966 0 433800 -515.15968 -515.15968 -0.54904426 -0.90259095 0.17936893 -0.92391075 -515.15968 0 433900 -515.15968 -515.15968 0.18671287 -0.38884816 0.38504722 0.56393955 -515.15968 0 434000 -515.15968 -515.15968 -0.092149651 -0.010776654 -0.1598802 -0.1057921 -515.15968 0 434010 -515.15968 -515.15968 -3.1739991e-05 -0.0042894483 0.0044131414 -0.00021891312 -515.15968 0 Loop time of 0.527936 on 1 procs for 442 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.156862378 -515.159681515 -515.159681515 Force two-norm initial, final = 0.684028 1.80703e-05 Force max component initial, final = 0.603607 3.89897e-06 Final line search alpha, max atom move = 1 3.89897e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42998 | 0.42998 | 0.42998 | 0.0 | 81.45 Neigh | 0.039152 | 0.039152 | 0.039152 | 0.0 | 7.42 Comm | 0.01635 | 0.01635 | 0.01635 | 0.0 | 3.10 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.08 Other | | 0.04191 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24840 ave 24840 max 24840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24840 Ave neighs/atom = 214.138 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 : 434010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434010 -515.29567 -515.29567 -189.8228 341.51341 -151.12625 -759.85557 -515.29567 0 434100 -515.2982 -515.2982 -23.096654 -71.027777 -5.8995138 7.6373294 -515.2982 0 434200 -515.29826 -515.29826 -1.0359833 -3.4640662 2.4704742 -2.1143579 -515.29826 0 434300 -515.29826 -515.29826 1.1094294 4.4507617 -1.9656238 0.84315033 -515.29826 0 434400 -515.29826 -515.29826 -0.17290015 -0.2402807 -0.036593237 -0.24182652 -515.29826 0 434500 -515.29826 -515.29826 -0.0013053851 -0.0068974132 0.015219242 -0.012237985 -515.29826 0 434600 -515.29826 -515.29826 -0.0021899993 -0.0029451291 0.0024182849 -0.0060431538 -515.29826 0 434700 -515.29826 -515.29826 -0.00013392945 -9.7658144e-05 -0.00021722222 -8.6907978e-05 -515.29826 0 434800 -515.29826 -515.29826 4.627536e-08 5.5238831e-08 4.6433549e-08 3.71537e-08 -515.29826 0 434860 -515.29826 -515.29826 -4.100653e-09 -1.1370454e-08 7.2199871e-09 -8.1514922e-09 -515.29826 0 Loop time of 1.01798 on 1 procs for 850 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.295672257 -515.298257758 -515.298257758 Force two-norm initial, final = 0.701387 1.57298e-11 Force max component initial, final = 0.600686 8.98492e-12 Final line search alpha, max atom move = 1 8.98492e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8447 | 0.8447 | 0.8447 | 0.0 | 82.98 Neigh | 0.057525 | 0.057525 | 0.057525 | 0.0 | 5.65 Comm | 0.031035 | 0.031035 | 0.031035 | 0.0 | 3.05 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.09 Other | | 0.08365 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24868 ave 24868 max 24868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24868 Ave neighs/atom = 214.379 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434860 -515.42663 -515.42663 -154.45414 387.97862 -147.13109 -704.20996 -515.42663 0 434900 -515.42847 -515.42847 -25.959429 10.575338 -83.509528 -4.9440978 -515.42847 0 435000 -515.42869 -515.42869 -5.8000487 -5.2479462 11.270382 -23.422582 -515.42869 0 435100 -515.42869 -515.42869 1.1222491 0.29635259 2.3454542 0.72494062 -515.42869 0 435200 -515.42869 -515.42869 0.10921593 -0.14987184 0.27382432 0.20369531 -515.42869 0 435300 -515.42869 -515.42869 -0.0049715592 -0.0020535325 -0.0082497933 -0.0046113517 -515.42869 0 435400 -515.42869 -515.42869 -0.00019258625 -0.00018637405 -0.00021350306 -0.00017788164 -515.42869 0 435443 -515.42869 -515.42869 7.9878705e-06 2.821357e-05 -0.00013270768 0.00012845772 -515.42869 0 Loop time of 0.694516 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 = -515.426631831 -515.428689445 -515.428689445 Force two-norm initial, final = 0.672739 1.50111e-07 Force max component initial, final = 0.55657 1.04876e-07 Final line search alpha, max atom move = 1 1.04876e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58206 | 0.58206 | 0.58206 | 0.0 | 83.81 Neigh | 0.034157 | 0.034157 | 0.034157 | 0.0 | 4.92 Comm | 0.020463 | 0.020463 | 0.020463 | 0.0 | 2.95 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.09 Other | | 0.0571 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435443 -515.53837 -515.53837 -113.77826 388.70041 -131.21173 -598.82347 -515.53837 0 435500 -515.53961 -515.53961 49.182795 4.1328326 46.227214 97.18834 -515.53961 0 435600 -515.53974 -515.53974 0.013999152 -0.26037333 -0.2255824 0.52795318 -515.53974 0 435700 -515.53974 -515.53974 -0.11199656 -0.31549198 -0.028117403 0.0076196885 -515.53974 0 435800 -515.53974 -515.53974 -0.0011995586 -0.015324911 0.018302881 -0.0065766466 -515.53974 0 435900 -515.53974 -515.53974 -1.5786614e-06 -1.6585674e-06 -1.6636408e-06 -1.413776e-06 -515.53974 0 435957 -515.53974 -515.53974 -1.1420404e-08 -2.0171984e-08 -1.1187868e-08 -2.9013607e-09 -515.53974 0 Loop time of 0.601428 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.538367528 -515.539741536 -515.539741536 Force two-norm initial, final = 0.593569 2.00168e-11 Force max component initial, final = 0.473193 1.59345e-11 Final line search alpha, max atom move = 1 1.59345e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49521 | 0.49521 | 0.49521 | 0.0 | 82.34 Neigh | 0.039156 | 0.039156 | 0.039156 | 0.0 | 6.51 Comm | 0.018309 | 0.018309 | 0.018309 | 0.0 | 3.04 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.08 Other | | 0.04818 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435957 -515.62042 -515.62042 -76.27829 332.23933 -107.87959 -453.19461 -515.62042 0 436000 -515.6211 -515.6211 32.998756 77.885202 23.328574 -2.2175082 -515.6211 0 436100 -515.62113 -515.62113 4.986689 6.1924769 1.2024942 7.5650959 -515.62113 0 436200 -515.62113 -515.62113 -0.0024237452 -0.050729519 0.018350151 0.025108133 -515.62113 0 436300 -515.62113 -515.62113 0.0022521579 0.0090838127 -0.0098346039 0.0075072649 -515.62113 0 436400 -515.62113 -515.62113 -2.8422025e-07 -6.6356328e-06 1.2840839e-05 -7.0578674e-06 -515.62113 0 436457 -515.62113 -515.62113 -1.1021244e-09 1.3506784e-09 1.319585e-09 -5.9766366e-09 -515.62113 0 Loop time of 0.563754 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.620418746 -515.621131166 -515.621131166 Force two-norm initial, final = 0.464708 1.05659e-11 Force max component initial, final = 0.358071 4.72269e-12 Final line search alpha, max atom move = 1 4.72269e-12 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47602 | 0.47602 | 0.47602 | 0.0 | 84.44 Neigh | 0.0239 | 0.0239 | 0.0239 | 0.0 | 4.24 Comm | 0.017063 | 0.017063 | 0.017063 | 0.0 | 3.03 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.08 Other | | 0.04615 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24866 ave 24866 max 24866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24866 Ave neighs/atom = 214.362 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 : 436457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436457 -515.66463 -515.66463 -45.61205 221.83131 -80.288098 -278.37936 -515.66463 0 436500 -515.66484 -515.66484 -1.419017 18.536938 6.1938639 -28.987853 -515.66484 0 436600 -515.66485 -515.66485 0.97050273 0.58968347 -2.7435626 5.0653873 -515.66485 0 436700 -515.66485 -515.66485 -0.6202328 -0.55118963 0.98794589 -2.2974546 -515.66485 0 436800 -515.66485 -515.66485 -0.54061248 -1.5443844 1.0227876 -1.1002407 -515.66485 0 436900 -515.66485 -515.66485 0.19679829 0.055956505 0.35749445 0.17694393 -515.66485 0 437000 -515.66485 -515.66485 0.01056385 0.008960745 0.0079453356 0.01478547 -515.66485 0 437100 -515.66485 -515.66485 0.0028704053 -0.0033322848 0.001088863 0.010854638 -515.66485 0 437200 -515.66485 -515.66485 -1.147379e-05 -6.1705853e-05 3.7334987e-05 -1.0050504e-05 -515.66485 0 437300 -515.66485 -515.66485 -9.7659885e-10 6.8632201e-09 -7.4657102e-09 -2.3273064e-09 -515.66485 0 437326 -515.66485 -515.66485 -1.1060962e-08 -7.6493212e-09 -1.4006851e-08 -1.1526714e-08 -515.66485 0 Loop time of 0.964935 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.664627997 -515.664854394 -515.664854394 Force two-norm initial, final = 0.293726 1.68658e-11 Force max component initial, final = 0.219931 1.10661e-11 Final line search alpha, max atom move = 1 1.10661e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83428 | 0.83428 | 0.83428 | 0.0 | 86.46 Neigh | 0.020817 | 0.020817 | 0.020817 | 0.0 | 2.16 Comm | 0.027534 | 0.027534 | 0.027534 | 0.0 | 2.85 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.08 Other | | 0.08129 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24856 ave 24856 max 24856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24856 Ave neighs/atom = 214.276 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 : 437326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437326 -515.66611 -515.66611 -18.92704 75.611401 -48.210599 -84.181922 -515.66611 0 437400 -515.66613 -515.66613 6.5550085 3.4765164 9.848565 6.339944 -515.66613 0 437500 -515.66613 -515.66613 -1.9846367 -2.4810643 -0.81784757 -2.6549984 -515.66613 0 437600 -515.66613 -515.66613 1.1601975 2.0561527 0.10587664 1.3185631 -515.66613 0 437700 -515.66613 -515.66613 -0.047356821 -0.097175947 0.07338975 -0.11828427 -515.66613 0 437800 -515.66613 -515.66613 -0.0027055098 -0.0021668947 -0.0017467115 -0.0042029231 -515.66613 0 437900 -515.66613 -515.66613 -5.2526517e-05 -0.00021909067 -0.00044160314 0.00050311426 -515.66613 0 438000 -515.66613 -515.66613 -3.6262365e-06 -5.8392674e-06 -6.8446109e-06 1.8051689e-06 -515.66613 0 438100 -515.66613 -515.66613 -2.0892174e-09 -2.408168e-08 9.9263963e-10 1.6821388e-08 -515.66613 0 438101 -515.66613 -515.66613 -3.7377188e-10 1.1191173e-08 4.1580211e-09 -1.6470509e-08 -515.66613 0 Loop time of 0.7974 on 1 procs for 775 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.666112259 -515.666134463 -515.666134463 Force two-norm initial, final = 0.0988655 2.44908e-11 Force max component initial, final = 0.066504 1.3012e-11 Final line search alpha, max atom move = 1 1.3012e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70308 | 0.70308 | 0.70308 | 0.0 | 88.17 Neigh | 0.0044105 | 0.0044105 | 0.0044105 | 0.0 | 0.55 Comm | 0.021997 | 0.021997 | 0.021997 | 0.0 | 2.76 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.08 Other | | 0.06708 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24860 ave 24860 max 24860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24860 Ave neighs/atom = 214.31 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 : 438101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438101 -515.62383 -515.62383 7.1124675 -83.303754 -12.998299 117.63946 -515.62383 0 438200 -515.62398 -515.62398 0.34757083 1.9801507 0.0060925225 -0.94353073 -515.62398 0 438300 -515.62398 -515.62398 0.013827679 0.0099715233 0.014934438 0.016577075 -515.62398 0 438400 -515.62398 -515.62398 0.00047339129 0.0009807466 0.00027582502 0.00016360225 -515.62398 0 438414 -515.62398 -515.62398 0.00024952003 -1.7670165e-06 0.00093129964 -0.00018097253 -515.62398 0 Loop time of 0.35368 on 1 procs for 313 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.623830845 -515.62398297 -515.62398297 Force two-norm initial, final = 0.130716 1.15682e-06 Force max component initial, final = 0.0929343 7.35724e-07 Final line search alpha, max atom move = 1 7.35724e-07 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30497 | 0.30497 | 0.30497 | 0.0 | 86.23 Neigh | 0.0084653 | 0.0084653 | 0.0084653 | 0.0 | 2.39 Comm | 0.010185 | 0.010185 | 0.010185 | 0.0 | 2.88 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.08 Other | | 0.02972 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24852 ave 24852 max 24852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24852 Ave neighs/atom = 214.241 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 : 438414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438414 -515.54071 -515.54071 34.740288 -231.08537 22.614944 312.69129 -515.54071 0 438500 -515.54131 -515.54131 -1.1138585 -0.4972984 -5.6325714 2.7882942 -515.54131 0 438600 -515.54131 -515.54131 0.49574404 1.850447 -1.2378199 0.87460504 -515.54131 0 438700 -515.54131 -515.54131 -0.17649811 -0.6913392 0.89504613 -0.73320126 -515.54131 0 438800 -515.54131 -515.54131 0.1325383 0.144966 0.15329387 0.099355018 -515.54131 0 438900 -515.54131 -515.54131 7.9003644e-05 0.00027622782 -0.00030221715 0.00026300026 -515.54131 0 438958 -515.54131 -515.54131 6.5586189e-07 5.0395094e-07 1.0500885e-06 4.1354618e-07 -515.54131 0 Loop time of 0.621192 on 1 procs for 544 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.54070963 -515.541309259 -515.541309259 Force two-norm initial, final = 0.329067 1.04382e-09 Force max component initial, final = 0.247028 8.29583e-10 Final line search alpha, max atom move = 1 8.29583e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53114 | 0.53114 | 0.53114 | 0.0 | 85.50 Neigh | 0.018936 | 0.018936 | 0.018936 | 0.0 | 3.05 Comm | 0.018216 | 0.018216 | 0.018216 | 0.0 | 2.93 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.08 Other | | 0.05231 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24853 ave 24853 max 24853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24853 Ave neighs/atom = 214.25 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 : 438958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438958 -515.42328 -515.42328 66.559261 -345.20002 56.184708 488.6931 -515.42328 0 439000 -515.42452 -515.42452 -4.153046 1.5786878 -6.1667244 -7.8711014 -515.42452 0 439100 -515.42456 -515.42456 0.32472405 -3.7754625 9.4307851 -4.6811505 -515.42456 0 439200 -515.42456 -515.42456 -0.16747636 -0.37342195 -0.46650883 0.3375017 -515.42456 0 439300 -515.42457 -515.42457 -0.40990613 -0.23260959 -0.32575228 -0.67135654 -515.42457 0 439400 -515.42457 -515.42457 -0.0025449453 0.032145718 0.0091737452 -0.048954299 -515.42457 0 439500 -515.42457 -515.42457 0.0011955287 0.0049723973 5.2252476e-05 -0.0014380636 -515.42457 0 439600 -515.42457 -515.42457 3.127821e-05 2.4336538e-05 4.275342e-05 2.6744672e-05 -515.42457 0 439700 -515.42457 -515.42457 1.0324263e-07 -6.0234386e-08 1.1659362e-07 2.5336865e-07 -515.42457 0 439800 -515.42457 -515.42457 6.9461499e-09 4.3157305e-09 6.3256617e-09 1.0197058e-08 -515.42457 0 439814 -515.42457 -515.42457 -3.3038506e-08 -1.1184784e-08 -1.0212988e-08 -7.7717746e-08 -515.42457 0 Loop time of 0.929327 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.423282123 -515.424565065 -515.424565065 Force two-norm initial, final = 0.502524 6.29948e-11 Force max component initial, final = 0.386091 6.13935e-11 Final line search alpha, max atom move = 1 6.13935e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79554 | 0.79554 | 0.79554 | 0.0 | 85.60 Neigh | 0.028966 | 0.028966 | 0.028966 | 0.0 | 3.12 Comm | 0.026943 | 0.026943 | 0.026943 | 0.0 | 2.90 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.08 Other | | 0.07694 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24853 ave 24853 max 24853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24853 Ave neighs/atom = 214.25 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439814 -515.28097 -515.28097 106.94613 -405.62917 86.874455 639.59311 -515.28097 0 439900 -515.28303 -515.28303 10.772563 15.520449 14.158919 2.6383227 -515.28303 0 440000 -515.28305 -515.28305 -0.78420888 -2.652479 -0.0086762135 0.30852862 -515.28305 0 440100 -515.28305 -515.28305 -0.62756419 -1.2593705 -0.57654428 -0.046777821 -515.28305 0 440200 -515.28305 -515.28305 0.21178676 0.15799742 0.13422061 0.34314226 -515.28305 0 440268 -515.28305 -515.28305 0.016905634 0.056840827 0.013222516 -0.019346441 -515.28305 0 Loop time of 0.497508 on 1 procs for 454 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.280968827 -515.283054955 -515.283054955 Force two-norm initial, final = 0.635974 6.78152e-05 Force max component initial, final = 0.505357 4.49276e-05 Final line search alpha, max atom move = 1 4.49276e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4198 | 0.4198 | 0.4198 | 0.0 | 84.38 Neigh | 0.022564 | 0.022564 | 0.022564 | 0.0 | 4.54 Comm | 0.014596 | 0.014596 | 0.014596 | 0.0 | 2.93 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.08 Other | | 0.04004 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24846 ave 24846 max 24846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24846 Ave neighs/atom = 214.19 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440268 -515.19813 -515.19813 160.3655 61.52994 -115.99677 535.56334 -515.19813 0 440300 -515.19907 -515.19907 35.76405 59.30392 -81.200527 129.18876 -515.19907 0 440400 -515.19917 -515.19917 2.3067873 2.0404185 0.67327016 4.2066731 -515.19917 0 440500 -515.19917 -515.19917 -0.059863417 -0.079740579 0.030944257 -0.13079393 -515.19917 0 440600 -515.19917 -515.19917 -3.6751793e-05 -3.9571765e-05 0.00010814546 -0.00017882908 -515.19917 0 440700 -515.19917 -515.19917 4.3048734e-07 5.9302743e-07 7.6273027e-08 6.2216158e-07 -515.19917 0 440800 -515.19917 -515.19917 -7.8919097e-09 -1.1584972e-08 -7.3253667e-09 -4.7653901e-09 -515.19917 0 440809 -515.19917 -515.19917 -4.442067e-09 -9.2605868e-09 -2.9784837e-09 -1.0871305e-09 -515.19917 0 Loop time of 0.588348 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 = -515.198129885 -515.19917232 -515.19917232 Force two-norm initial, final = 0.454873 1.08214e-11 Force max component initial, final = 0.423224 7.31934e-12 Final line search alpha, max atom move = 1 7.31934e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49857 | 0.49857 | 0.49857 | 0.0 | 84.74 Neigh | 0.024321 | 0.024321 | 0.024321 | 0.0 | 4.13 Comm | 0.0173 | 0.0173 | 0.0173 | 0.0 | 2.94 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.08 Other | | 0.04757 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24846 ave 24846 max 24846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24846 Ave neighs/atom = 214.19 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440809 -515.02945 -515.02945 190.94446 -367.56189 92.855605 847.53968 -515.02945 0 440900 -515.03306 -515.03306 6.2681573 18.418926 8.6947468 -8.3092012 -515.03306 0 441000 -515.03309 -515.03309 0.58160524 1.4655148 3.5297999 -3.2504989 -515.03309 0 441100 -515.03309 -515.03309 0.046590498 0.096511531 -0.076068446 0.11932841 -515.03309 0 441200 -515.03309 -515.03309 0.0018672635 0.0040811213 0.0013286696 0.00019199946 -515.03309 0 441257 -515.03309 -515.03309 -6.7763221e-06 -1.2554082e-06 -1.979082e-05 7.1726244e-07 -515.03309 0 Loop time of 0.491442 on 1 procs for 448 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.029450408 -515.03308628 -515.03308628 Force two-norm initial, final = 0.777487 1.66432e-08 Force max component initial, final = 0.66987 1.56449e-08 Final line search alpha, max atom move = 1 1.56449e-08 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41096 | 0.41096 | 0.41096 | 0.0 | 83.62 Neigh | 0.026092 | 0.026092 | 0.026092 | 0.0 | 5.31 Comm | 0.014611 | 0.014611 | 0.014611 | 0.0 | 2.97 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.08 Other | | 0.03929 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24832 ave 24832 max 24832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24832 Ave neighs/atom = 214.069 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441257 -514.8643 -514.8643 246.31496 -301.01956 108.58908 931.37536 -514.8643 0 441300 -514.86839 -514.86839 -112.28499 -201.30631 -205.26125 69.712583 -514.86839 0 441400 -514.86864 -514.86864 -4.6327879 35.435763 -21.991959 -27.342168 -514.86864 0 441500 -514.86865 -514.86865 -0.38032821 0.10563982 0.011866651 -1.2584911 -514.86865 0 441600 -514.86865 -514.86865 -0.39033799 -1.0449922 0.12747744 -0.25349917 -514.86865 0 441700 -514.86865 -514.86865 0.050347518 0.058445648 0.052164555 0.040432351 -514.86865 0 441800 -514.86865 -514.86865 0.063100669 -0.030706295 0.10234774 0.11766057 -514.86865 0 441900 -514.86865 -514.86865 0.00056153188 0.0037474144 0.0085943884 -0.010657207 -514.86865 0 442000 -514.86865 -514.86865 -2.2099926e-05 0.00019606653 -0.00011427097 -0.00014809533 -514.86865 0 442048 -514.86865 -514.86865 -1.3715628e-07 -6.5835544e-07 -5.5120992e-07 7.9809651e-07 -514.86865 0 Loop time of 0.899421 on 1 procs for 791 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.864304655 -514.868651551 -514.868651551 Force two-norm initial, final = 0.823773 1.34434e-09 Force max component initial, final = 0.73633 6.30912e-10 Final line search alpha, max atom move = 1 6.30912e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7459 | 0.7459 | 0.7459 | 0.0 | 82.93 Neigh | 0.053831 | 0.053831 | 0.053831 | 0.0 | 5.99 Comm | 0.027134 | 0.027134 | 0.027134 | 0.0 | 3.02 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.08 Other | | 0.07163 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24808 ave 24808 max 24808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24808 Ave neighs/atom = 213.862 Neighbor list builds = 112 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442048 -514.71238 -514.71238 289.20087 -201.69798 109.81115 959.48944 -514.71238 0 442100 -514.71684 -514.71684 -8.0420676 0.0094972646 -9.2192989 -14.916401 -514.71684 0 442200 -514.717 -514.717 -15.308016 -19.097187 -20.533266 -6.2935937 -514.717 0 442300 -514.71701 -514.71701 0.57295766 1.120645 0.64248436 -0.044256371 -514.71701 0 442400 -514.71701 -514.71701 -0.023823285 -0.040057436 -0.06131976 0.02990734 -514.71701 0 442477 -514.71701 -514.71701 0.00046603251 -0.00023341148 0.00026142656 0.0013700824 -514.71701 0 Loop time of 0.516744 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 = -514.71238098 -514.717005322 -514.717005322 Force two-norm initial, final = 0.824013 2.77634e-06 Force max component initial, final = 0.758826 1.08351e-06 Final line search alpha, max atom move = 1 1.08351e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42102 | 0.42102 | 0.42102 | 0.0 | 81.48 Neigh | 0.038325 | 0.038325 | 0.038325 | 0.0 | 7.42 Comm | 0.015926 | 0.015926 | 0.015926 | 0.0 | 3.08 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.08 Other | | 0.04099 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442477 -514.58247 -514.58247 308.25096 -94.850165 98.419118 921.18394 -514.58247 0 442500 -514.58608 -514.58608 -67.002499 -99.092321 -26.858356 -75.05682 -514.58608 0 442600 -514.58678 -514.58678 -1.1825895 -2.0188204 1.6587072 -3.1876552 -514.58678 0 442700 -514.58679 -514.58679 -0.5589438 0.68416417 -1.8757073 -0.48528832 -514.58679 0 442800 -514.58679 -514.58679 -0.12122756 -0.10882036 -0.13856381 -0.11629852 -514.58679 0 442900 -514.58679 -514.58679 0.0033116344 -0.0013406282 0.00032458796 0.010950943 -514.58679 0 443000 -514.58679 -514.58679 -1.0345841e-06 -7.9201981e-06 6.3421014e-06 -1.5256556e-06 -514.58679 0 443100 -514.58679 -514.58679 -1.5364847e-07 3.5663488e-07 6.7654922e-08 -8.8523521e-07 -514.58679 0 443200 -514.58679 -514.58679 -1.4618742e-09 -3.662913e-10 1.8359984e-10 -4.2029312e-09 -514.58679 0 443208 -514.58679 -514.58679 -1.3875947e-09 1.5885923e-10 -9.4068964e-10 -3.3809537e-09 -514.58679 0 Loop time of 0.776611 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.582472821 -514.586788649 -514.586788649 Force two-norm initial, final = 0.776167 4.49936e-12 Force max component initial, final = 0.728842 2.67501e-12 Final line search alpha, max atom move = 1 2.67501e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66194 | 0.66194 | 0.66194 | 0.0 | 85.23 Neigh | 0.030304 | 0.030304 | 0.030304 | 0.0 | 3.90 Comm | 0.022503 | 0.022503 | 0.022503 | 0.0 | 2.90 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.08 Other | | 0.06107 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24796 ave 24796 max 24796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24796 Ave neighs/atom = 213.759 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443208 -514.48 -514.48 296.94707 -5.4478891 78.823625 817.46548 -514.48 0 443300 -514.48335 -514.48335 18.874161 22.09505 13.36176 21.165673 -514.48335 0 443400 -514.48344 -514.48344 -0.43371512 1.8515249 -3.1841391 0.031468808 -514.48344 0 443500 -514.48344 -514.48344 -0.40306709 -0.064372084 1.6893927 -2.8342219 -514.48344 0 443600 -514.48344 -514.48344 0.0010694552 -0.0087489493 0.003258914 0.0086984011 -514.48344 0 443700 -514.48344 -514.48344 -0.00034509306 0.003036899 0.010271837 -0.014344015 -514.48344 0 443749 -514.48344 -514.48344 1.733286e-06 -0.00015742464 4.1779249e-05 0.00012084525 -514.48344 0 Loop time of 0.635838 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 = -514.480001396 -514.483442907 -514.483442907 Force two-norm initial, final = 0.68246 2.18448e-07 Force max component initial, final = 0.647082 1.24667e-07 Final line search alpha, max atom move = 1 1.24667e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51641 | 0.51641 | 0.51641 | 0.0 | 81.22 Neigh | 0.050284 | 0.050284 | 0.050284 | 0.0 | 7.91 Comm | 0.019438 | 0.019438 | 0.019438 | 0.0 | 3.06 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.07 Other | | 0.04913 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24788 ave 24788 max 24788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24788 Ave neighs/atom = 213.69 Neighbor list builds = 101 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443749 -514.40723 -514.40723 250.15016 40.81634 55.807798 653.82634 -514.40723 0 443800 -514.40931 -514.40931 47.711706 43.105523 98.041702 1.9878919 -514.40931 0 443900 -514.40943 -514.40943 0.4568744 5.9808785 2.7971756 -7.4074309 -514.40943 0 444000 -514.40943 -514.40943 1.7815968 0.88898865 1.5546371 2.9011646 -514.40943 0 444100 -514.40943 -514.40943 -0.47831458 -0.74062222 -0.49103352 -0.20328799 -514.40943 0 444200 -514.40943 -514.40943 -0.050553751 0.047867399 -0.22753154 0.028002883 -514.40943 0 444300 -514.40943 -514.40943 -0.00019459078 0.017390206 -0.013737128 -0.0042368503 -514.40943 0 444395 -514.40943 -514.40943 -0.00013337038 -2.9727453e-05 -0.00030268372 -6.7699971e-05 -514.40943 0 Loop time of 0.72828 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 = -514.407230571 -514.409431872 -514.409431872 Force two-norm initial, final = 0.544228 2.56848e-07 Force max component initial, final = 0.517788 2.39803e-07 Final line search alpha, max atom move = 1 2.39803e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61381 | 0.61381 | 0.61381 | 0.0 | 84.28 Neigh | 0.034516 | 0.034516 | 0.034516 | 0.0 | 4.74 Comm | 0.021176 | 0.021176 | 0.021176 | 0.0 | 2.91 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.08 Other | | 0.05806 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24784 ave 24784 max 24784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24784 Ave neighs/atom = 213.655 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444395 -514.36425 -514.36425 175.06576 47.659767 32.334217 445.20329 -514.36425 0 444400 -514.36472 -514.36472 -188.61093 -166.00057 -165.29859 -234.53363 -514.36472 0 444500 -514.36523 -514.36523 -0.9704207 -1.7373536 -0.57079597 -0.60311252 -514.36523 0 444600 -514.36524 -514.36524 -0.61086616 -0.067121542 -1.5860323 -0.17944469 -514.36524 0 444700 -514.36524 -514.36524 0.12685837 0.22740665 0.058321348 0.094847097 -514.36524 0 444800 -514.36524 -514.36524 0.00051661285 -0.0034471039 0.0033822545 0.001614688 -514.36524 0 444900 -514.36524 -514.36524 1.0878349e-06 1.8319396e-06 2.0251554e-06 -5.9359032e-07 -514.36524 0 445000 -514.36524 -514.36524 -2.8494348e-08 -2.2708179e-08 -3.3046499e-08 -2.9728368e-08 -514.36524 0 445031 -514.36524 -514.36524 5.5430063e-09 -2.8947308e-09 -6.1852059e-09 2.5708956e-08 -514.36524 0 Loop time of 0.731874 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 = -514.364252187 -514.365235809 -514.365235809 Force two-norm initial, final = 0.369562 2.15084e-11 Force max component initial, final = 0.35271 2.03683e-11 Final line search alpha, max atom move = 1 2.03683e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62564 | 0.62564 | 0.62564 | 0.0 | 85.48 Neigh | 0.024185 | 0.024185 | 0.024185 | 0.0 | 3.30 Comm | 0.021158 | 0.021158 | 0.021158 | 0.0 | 2.89 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.08 Other | | 0.06015 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24779 ave 24779 max 24779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24779 Ave neighs/atom = 213.612 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 : 445031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445031 -514.35032 -514.35032 84.594779 32.069748 10.726836 210.98775 -514.35032 0 445100 -514.3505 -514.3505 -0.9280518 4.438242 7.9629528 -15.18535 -514.3505 0 445200 -514.35051 -514.35051 0.50577613 -0.5744605 4.1142365 -2.0224476 -514.35051 0 445300 -514.35051 -514.35051 -0.36441743 0.8346232 -0.80130655 -1.1265689 -514.35051 0 445400 -514.35051 -514.35051 -0.12621024 -1.007144 -0.36490544 0.9934187 -514.35051 0 445500 -514.35051 -514.35051 2.3254312e-05 0.0007031386 -0.0017556001 0.0011222244 -514.35051 0 445529 -514.35051 -514.35051 -0.002820204 -0.0040516687 0.0066082275 -0.011017171 -514.35051 0 Loop time of 0.56965 on 1 procs for 498 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.350321674 -514.350514313 -514.350514313 Force two-norm initial, final = 0.174057 1.16066e-05 Force max component initial, final = 0.1672 8.73078e-06 Final line search alpha, max atom move = 1 8.73078e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48754 | 0.48754 | 0.48754 | 0.0 | 85.59 Neigh | 0.019453 | 0.019453 | 0.019453 | 0.0 | 3.41 Comm | 0.01624 | 0.01624 | 0.01624 | 0.0 | 2.85 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.09 Other | | 0.04582 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24751 ave 24751 max 24751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24751 Ave neighs/atom = 213.371 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 : 445529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445529 -514.36474 -514.36474 -14.147757 1.0275366 -10.408411 -33.062397 -514.36474 0 445600 -514.36481 -514.36481 10.434035 7.0742363 14.00278 10.225088 -514.36481 0 445700 -514.36481 -514.36481 0.040187159 0.21098329 -0.12958862 0.039166811 -514.36481 0 445800 -514.36481 -514.36481 -0.037402694 -0.01661788 -0.022301353 -0.073288848 -514.36481 0 445900 -514.36481 -514.36481 -0.00038470581 -0.00050008012 -0.00046897268 -0.00018506463 -514.36481 0 446000 -514.36481 -514.36481 -1.7213589e-06 1.7293521e-05 -2.1664216e-05 -7.9338174e-07 -514.36481 0 446100 -514.36481 -514.36481 -5.3016799e-07 -4.5520885e-07 -6.4152802e-07 -4.9376711e-07 -514.36481 0 446200 -514.36481 -514.36481 -1.8127392e-08 -2.0169059e-08 -2.820635e-08 -6.0067673e-09 -514.36481 0 446275 -514.36481 -514.36481 8.1658549e-09 1.005389e-08 3.4908088e-09 1.0952865e-08 -514.36481 0 Loop time of 0.822104 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 = -514.364744876 -514.364814089 -514.364814089 Force two-norm initial, final = 0.043914 1.31069e-11 Force max component initial, final = 0.026204 8.68071e-12 Final line search alpha, max atom move = 1 8.68071e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72194 | 0.72194 | 0.72194 | 0.0 | 87.82 Neigh | 0.0085721 | 0.0085721 | 0.0085721 | 0.0 | 1.04 Comm | 0.022603 | 0.022603 | 0.022603 | 0.0 | 2.75 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.08 Other | | 0.06818 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24739 ave 24739 max 24739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24739 Ave neighs/atom = 213.267 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 : 446275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446275 -514.40718 -514.40718 -111.35565 -28.966023 -31.195952 -273.90498 -514.40718 0 446300 -514.40771 -514.40771 9.8862257 -4.3433725 70.597345 -36.595295 -514.40771 0 446400 -514.40782 -514.40782 0.77250392 0.38450665 0.50320592 1.4297992 -514.40782 0 446500 -514.40782 -514.40782 -0.41541152 -0.22367503 -0.78456376 -0.23799577 -514.40782 0 446600 -514.40782 -514.40782 -0.037173067 -0.041894661 -0.054593372 -0.015031168 -514.40782 0 446659 -514.40782 -514.40782 -0.087672883 -0.1016227 -0.045121592 -0.11627436 -514.40782 0 Loop time of 0.44901 on 1 procs for 384 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.407180948 -514.407822293 -514.407822293 Force two-norm initial, final = 0.238595 0.000127691 Force max component initial, final = 0.217077 9.21479e-05 Final line search alpha, max atom move = 1 9.21479e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37267 | 0.37267 | 0.37267 | 0.0 | 83.00 Neigh | 0.028097 | 0.028097 | 0.028097 | 0.0 | 6.26 Comm | 0.013265 | 0.013265 | 0.013265 | 0.0 | 2.95 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.02 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.08 Other | | 0.03453 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24731 ave 24731 max 24731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24731 Ave neighs/atom = 213.198 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 : 446659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446659 -514.47769 -514.47769 -202.44278 -48.191523 -53.358783 -505.77802 -514.47769 0 446700 -514.47931 -514.47931 15.864468 22.116048 5.5764103 19.900945 -514.47931 0 446800 -514.47944 -514.47944 3.5285076 -0.49567091 3.2984732 7.7827204 -514.47944 0 446900 -514.47944 -514.47944 -0.16559319 -4.9531988 2.2125546 2.2438647 -514.47944 0 447000 -514.47944 -514.47944 -0.70498493 -1.372147 0.22644122 -0.96924903 -514.47944 0 447100 -514.47944 -514.47944 0.0004802516 0.022613276 0.047908842 -0.069081363 -514.47944 0 447200 -514.47944 -514.47944 0.00063073979 -0.00031922296 -0.0093301918 0.011541634 -514.47944 0 447300 -514.47944 -514.47944 -2.5551525e-05 -6.9304889e-05 0.00025271738 -0.00026006706 -514.47944 0 447325 -514.47944 -514.47944 -2.6280248e-05 -3.4251037e-05 -3.7691815e-05 -6.897891e-06 -514.47944 0 Loop time of 0.779404 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 = -514.477687189 -514.479442751 -514.479442751 Force two-norm initial, final = 0.431947 5.96983e-08 Force max component initial, final = 0.400764 2.9856e-08 Final line search alpha, max atom move = 1 2.9856e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65668 | 0.65668 | 0.65668 | 0.0 | 84.25 Neigh | 0.037147 | 0.037147 | 0.037147 | 0.0 | 4.77 Comm | 0.02267 | 0.02267 | 0.02267 | 0.0 | 2.91 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.08 Other | | 0.06213 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24727 ave 24727 max 24727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24727 Ave neighs/atom = 213.164 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447325 -514.57629 -514.57629 -274.23288 -33.638376 -75.16107 -713.8992 -514.57629 0 447400 -514.57933 -514.57933 -113.59402 -136.73708 -132.60585 -71.439137 -514.57933 0 447500 -514.57939 -514.57939 -0.1706363 1.8875162 -0.75613343 -1.6432917 -514.57939 0 447600 -514.57939 -514.57939 -0.26926514 -1.5605892 1.8402596 -1.0874658 -514.57939 0 447700 -514.57939 -514.57939 -0.4199973 -0.44000292 -0.48590719 -0.33408179 -514.57939 0 447800 -514.57939 -514.57939 -0.0086713637 -0.0079780057 -0.005598783 -0.012437302 -514.57939 0 447878 -514.57939 -514.57939 -0.011019048 -0.0063489628 -0.020312247 -0.0063959335 -514.57939 0 Loop time of 0.66538 on 1 procs for 553 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 = -514.576290134 -514.579387904 -514.579387904 Force two-norm initial, final = 0.603696 1.78134e-05 Force max component initial, final = 0.565488 1.60829e-05 Final line search alpha, max atom move = 1 1.60829e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53957 | 0.53957 | 0.53957 | 0.0 | 81.09 Neigh | 0.053815 | 0.053815 | 0.053815 | 0.0 | 8.09 Comm | 0.020335 | 0.020335 | 0.020335 | 0.0 | 3.06 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.08 Other | | 0.05103 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24751 ave 24751 max 24751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24751 Ave neighs/atom = 213.371 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447878 -514.70178 -514.70178 -317.84636 21.427201 -94.666596 -880.29969 -514.70178 0 447900 -514.70512 -514.70512 -106.84165 -144.66927 -43.019723 -132.83595 -514.70512 0 448000 -514.70605 -514.70605 9.5534402 20.733343 1.3863619 6.540616 -514.70605 0 448100 -514.70605 -514.70605 0.46142271 -0.40794393 0.80793648 0.98427558 -514.70605 0 448200 -514.70605 -514.70605 0.46601176 0.53125878 0.81291128 0.053865219 -514.70605 0 448300 -514.70605 -514.70605 -0.017404805 -0.025887 -0.010843514 -0.015483901 -514.70605 0 448372 -514.70605 -514.70605 -0.0018465619 -0.0020101423 -0.012915125 0.0093855814 -514.70605 0 Loop time of 0.586451 on 1 procs for 494 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.70178 -514.706050171 -514.706050171 Force two-norm initial, final = 0.741244 1.27942e-05 Force max component initial, final = 0.697003 1.02214e-05 Final line search alpha, max atom move = 1 1.02214e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48841 | 0.48841 | 0.48841 | 0.0 | 83.28 Neigh | 0.034041 | 0.034041 | 0.034041 | 0.0 | 5.80 Comm | 0.017474 | 0.017474 | 0.017474 | 0.0 | 2.98 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.08 Other | | 0.04595 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24771 ave 24771 max 24771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24771 Ave neighs/atom = 213.543 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448372 -514.85027 -514.85027 -331.51028 103.18451 -108.18475 -989.53059 -514.85027 0 448400 -514.85443 -514.85443 -8.4647094 79.26754 -33.572332 -71.089336 -514.85443 0 448500 -514.85521 -514.85521 -1.5741546 -1.731427 -1.4579664 -1.5330704 -514.85521 0 448600 -514.85522 -514.85522 0.13221597 0.43609179 -0.023521005 -0.015922872 -514.85522 0 448700 -514.85522 -514.85522 0.00060811831 -0.020059774 -0.0034505473 0.025334677 -514.85522 0 448800 -514.85522 -514.85522 -0.00042189486 -0.00072382796 -6.826644e-05 -0.00047359019 -514.85522 0 448900 -514.85522 -514.85522 2.2402868e-07 4.7929975e-06 -4.4038204e-06 2.8290889e-07 -514.85522 0 449000 -514.85522 -514.85522 -7.3052436e-08 -4.3418695e-08 -1.0612862e-07 -6.9609995e-08 -514.85522 0 449055 -514.85522 -514.85522 -1.6609591e-08 1.2097193e-08 -4.7322198e-09 -5.7193745e-08 -514.85522 0 Loop time of 0.779537 on 1 procs for 683 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.850273154 -514.855216369 -514.855216369 Force two-norm initial, final = 0.835295 4.71173e-11 Force max component initial, final = 0.783129 4.52653e-11 Final line search alpha, max atom move = 1 4.52653e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65608 | 0.65608 | 0.65608 | 0.0 | 84.16 Neigh | 0.038993 | 0.038993 | 0.038993 | 0.0 | 5.00 Comm | 0.022626 | 0.022626 | 0.022626 | 0.0 | 2.90 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.08 Other | | 0.06105 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24775 ave 24775 max 24775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24775 Ave neighs/atom = 213.578 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449055 -515.01448 -515.01448 -314.89482 196.2751 -111.11335 -1029.8462 -515.01448 0 449100 -515.0191 -515.0191 41.551878 96.877 102.62665 -74.848015 -515.0191 0 449200 -515.01942 -515.01942 -11.467885 -23.745535 -13.19188 2.53376 -515.01942 0 449300 -515.01944 -515.01944 0.41056708 0.76779038 0.4760829 -0.012172033 -515.01944 0 449400 -515.01944 -515.01944 0.21742881 0.18296656 0.25570502 0.21361484 -515.01944 0 449500 -515.01944 -515.01944 0.00026926037 -0.0022523075 -0.0017007627 0.0047608513 -515.01944 0 449600 -515.01944 -515.01944 7.2303924e-07 1.2771133e-06 5.8691393e-07 3.0509046e-07 -515.01944 0 449633 -515.01944 -515.01944 -2.4241886e-08 -2.2658671e-07 1.731269e-07 -1.9265848e-08 -515.01944 0 Loop time of 0.725452 on 1 procs for 578 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 = -515.014482888 -515.019436617 -515.019436617 Force two-norm initial, final = 0.87779 4.08641e-10 Force max component initial, final = 0.814668 1.79148e-10 Final line search alpha, max atom move = 1 1.79148e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58444 | 0.58444 | 0.58444 | 0.0 | 80.56 Neigh | 0.062309 | 0.062309 | 0.062309 | 0.0 | 8.59 Comm | 0.022259 | 0.022259 | 0.022259 | 0.0 | 3.07 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.08 Other | | 0.05575 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24791 ave 24791 max 24791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24791 Ave neighs/atom = 213.716 Neighbor list builds = 110 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449633 -515.18402 -515.18402 -276.42152 276.79168 -101.77562 -1004.2806 -515.18402 0 449700 -515.18826 -515.18826 -3.2038376 16.760894 16.130206 -42.502613 -515.18826 0 449800 -515.1884 -515.1884 -4.052572 -15.467655 -0.54245322 3.8523917 -515.1884 0 449900 -515.18841 -515.18841 -1.7574954 0.55445024 2.7401301 -8.5670666 -515.18841 0 450000 -515.18841 -515.18841 -2.3302525 -3.058091 -1.822272 -2.1103946 -515.18841 0 450100 -515.18841 -515.18841 0.22085573 -0.18594522 0.78108712 0.067425284 -515.18841 0 450200 -515.18841 -515.18841 0.021241114 -0.10176037 0.20967603 -0.044192311 -515.18841 0 450270 -515.18841 -515.18841 0.0082940561 0.028708756 0.031660801 -0.035487388 -515.18841 0 Loop time of 0.750539 on 1 procs for 637 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.184021197 -515.188411795 -515.188411795 Force two-norm initial, final = 0.869118 7.8573e-05 Force max component initial, final = 0.794125 2.80646e-05 Final line search alpha, max atom move = 1 2.80646e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61103 | 0.61103 | 0.61103 | 0.0 | 81.41 Neigh | 0.059467 | 0.059467 | 0.059467 | 0.0 | 7.92 Comm | 0.022754 | 0.022754 | 0.022754 | 0.0 | 3.03 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.08 Other | | 0.05657 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24839 ave 24839 max 24839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24839 Ave neighs/atom = 214.129 Neighbor list builds = 117 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450270 -515.34672 -515.34672 -229.74436 317.92112 -82.825939 -924.32827 -515.34672 0 450300 -515.34997 -515.34997 -114.11882 -104.42745 -176.38168 -61.547329 -515.34997 0 450400 -515.35019 -515.35019 1.7968223 -3.8951839 13.095728 -3.8100769 -515.35019 0 450500 -515.35019 -515.35019 0.44561932 2.0497377 2.3143115 -3.0271912 -515.35019 0 450600 -515.35019 -515.35019 -0.072667139 0.11261601 -0.083344001 -0.24727342 -515.35019 0 450700 -515.35019 -515.35019 -0.0035128198 -0.007295522 -0.0021879868 -0.0010549506 -515.35019 0 450711 -515.35019 -515.35019 0.00057947585 0.00040760693 0.00072337955 0.00060744109 -515.35019 0 Loop time of 0.503818 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.346718119 -515.350191198 -515.350191198 Force two-norm initial, final = 0.812068 9.97789e-07 Force max component initial, final = 0.730662 5.7171e-07 Final line search alpha, max atom move = 1 5.7171e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41986 | 0.41986 | 0.41986 | 0.0 | 83.34 Neigh | 0.030316 | 0.030316 | 0.030316 | 0.0 | 6.02 Comm | 0.014707 | 0.014707 | 0.014707 | 0.0 | 2.92 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.07 Other | | 0.03846 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24850 ave 24850 max 24850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24850 Ave neighs/atom = 214.224 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450711 -515.4903 -515.4903 -185.90213 299.79093 -59.402886 -798.09445 -515.4903 0 450800 -515.49267 -515.49267 8.839392 -13.658738 48.537334 -8.3604197 -515.49267 0 450900 -515.49272 -515.49272 2.9714347 0.67331312 6.1061756 2.1348153 -515.49272 0 451000 -515.49272 -515.49272 0.30077557 -0.061389974 1.0581211 -0.094404466 -515.49272 0 451100 -515.49272 -515.49272 -0.011253822 0.44067371 0.004445908 -0.47888109 -515.49272 0 451200 -515.49272 -515.49272 0.0024737749 0.0045000771 -0.00056549119 0.0034867387 -515.49272 0 451300 -515.49272 -515.49272 -3.7643023e-05 -6.5008047e-05 -1.0706041e-05 -3.7214981e-05 -515.49272 0 451400 -515.49272 -515.49272 2.6683107e-06 3.6813684e-06 4.2567415e-06 6.6822121e-08 -515.49272 0 451485 -515.49272 -515.49272 -5.5516748e-10 -5.3619066e-09 -7.7424274e-09 1.1438832e-08 -515.49272 0 Loop time of 0.884304 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.490301724 -515.492719343 -515.492719343 Force two-norm initial, final = 0.705583 2.85221e-11 Force max component initial, final = 0.630716 9.04116e-12 Final line search alpha, max atom move = 1 9.04116e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75455 | 0.75455 | 0.75455 | 0.0 | 85.33 Neigh | 0.034307 | 0.034307 | 0.034307 | 0.0 | 3.88 Comm | 0.024851 | 0.024851 | 0.024851 | 0.0 | 2.81 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.08 Other | | 0.06973 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24838 ave 24838 max 24838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24838 Ave neighs/atom = 214.121 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451485 -515.60385 -515.60385 -146.584 223.44865 -30.500484 -632.70018 -515.60385 0 451500 -515.60499 -515.60499 -6.4678675 -57.003032 -33.141409 70.740838 -515.60499 0 451600 -515.60525 -515.60525 -0.55285959 -0.87609404 -0.75918879 -0.023295931 -515.60525 0 451700 -515.60526 -515.60526 0.41314581 1.3235047 1.7630499 -1.8471172 -515.60526 0 451800 -515.60526 -515.60526 0.084330326 0.037560626 -0.23188895 0.4473193 -515.60526 0 451900 -515.60526 -515.60526 0.012464781 -0.059046594 0.052021311 0.044419624 -515.60526 0 451972 -515.60526 -515.60526 0.054165712 0.080598933 0.02406248 0.057835724 -515.60526 0 Loop time of 0.572054 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 = -515.603846052 -515.605257329 -515.605257329 Force two-norm initial, final = 0.553507 8.26273e-05 Force max component initial, final = 0.499914 6.36645e-05 Final line search alpha, max atom move = 1 6.36645e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47634 | 0.47634 | 0.47634 | 0.0 | 83.27 Neigh | 0.03425 | 0.03425 | 0.03425 | 0.0 | 5.99 Comm | 0.016708 | 0.016708 | 0.016708 | 0.0 | 2.92 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.08 Other | | 0.04419 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451972 -515.67895 -515.67895 -111.17115 100.74328 4.3085236 -438.56526 -515.67895 0 452000 -515.67951 -515.67951 -0.88731529 1.5032523 -4.5969288 0.43173057 -515.67951 0 452100 -515.67956 -515.67956 -6.1512936 -7.7076489 0.016386031 -10.762618 -515.67956 0 452200 -515.67956 -515.67956 0.015940839 0.046003797 0.069668444 -0.067849724 -515.67956 0 452300 -515.67956 -515.67956 0.0033397341 0.0037296751 -0.010149124 0.016438651 -515.67956 0 452378 -515.67956 -515.67956 6.8225484e-07 3.4450427e-07 3.4902886e-06 -1.7880284e-06 -515.67956 0 Loop time of 0.457725 on 1 procs for 406 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.678945475 -515.679561875 -515.679561875 Force two-norm initial, final = 0.3702 3.25186e-08 Force max component initial, final = 0.346476 7.08662e-09 Final line search alpha, max atom move = 1 7.08662e-09 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39115 | 0.39115 | 0.39115 | 0.0 | 85.46 Neigh | 0.016843 | 0.016843 | 0.016843 | 0.0 | 3.68 Comm | 0.012943 | 0.012943 | 0.012943 | 0.0 | 2.83 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.08 Other | | 0.03632 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24887 ave 24887 max 24887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24887 Ave neighs/atom = 214.543 Neighbor list builds = 35 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 : 452378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452378 -515.71065 -515.71065 -78.959407 -50.182687 43.193699 -229.88923 -515.71065 0 452400 -515.71077 -515.71077 14.081455 15.168676 7.5280428 19.547647 -515.71077 0 452500 -515.71079 -515.71079 0.61584166 0.77716528 0.3189016 0.7514581 -515.71079 0 452600 -515.71079 -515.71079 -0.0093664239 -0.18879136 -0.046767776 0.20745986 -515.71079 0 452700 -515.71079 -515.71079 0.0047858868 0.0026336599 0.0038873814 0.0078366192 -515.71079 0 452800 -515.71079 -515.71079 -6.9157833e-07 2.1207877e-06 9.40165e-07 -5.1356877e-06 -515.71079 0 452900 -515.71079 -515.71079 1.8873532e-08 2.4710129e-08 1.8976795e-08 1.2933671e-08 -515.71079 0 452952 -515.71079 -515.71079 4.001997e-10 4.8855053e-10 4.9505379e-10 2.1699479e-10 -515.71079 0 Loop time of 0.656179 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 = -515.710645829 -515.710788871 -515.710788871 Force two-norm initial, final = 0.194737 3.01406e-12 Force max component initial, final = 0.181601 8.67563e-13 Final line search alpha, max atom move = 1 8.67563e-13 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56672 | 0.56672 | 0.56672 | 0.0 | 86.37 Neigh | 0.018033 | 0.018033 | 0.018033 | 0.0 | 2.75 Comm | 0.018127 | 0.018127 | 0.018127 | 0.0 | 2.76 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.09 Other | | 0.05258 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24902 ave 24902 max 24902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24902 Ave neighs/atom = 214.672 Neighbor list builds = 36 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 : 452952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452952 -515.69795 -515.69795 -48.056696 -206.20072 83.465718 -21.435085 -515.69795 0 453000 -515.69798 -515.69798 -0.23886689 1.044803 -3.9444075 2.1830038 -515.69798 0 453100 -515.69798 -515.69798 2.0076277 0.59903098 2.8796795 2.5441725 -515.69798 0 453200 -515.69798 -515.69798 -0.69913968 -0.077208299 -0.70765243 -1.3125583 -515.69798 0 453300 -515.69798 -515.69798 -0.20385638 -0.077312207 -0.70791917 0.17366225 -515.69798 0 453400 -515.69798 -515.69798 0.0593583 0.10119713 -0.04907572 0.12595349 -515.69798 0 453500 -515.69798 -515.69798 0.002205387 0.00026029154 0.0027546809 0.0036011886 -515.69798 0 453600 -515.69798 -515.69798 2.2893853e-05 2.1044996e-05 5.419703e-05 -6.5604688e-06 -515.69798 0 453700 -515.69798 -515.69798 4.072075e-06 6.9920141e-06 6.0999045e-06 -8.7569364e-07 -515.69798 0 453733 -515.69798 -515.69798 1.4432123e-08 1.6295467e-08 3.8396307e-08 -1.1395407e-08 -515.69798 0 Loop time of 0.855172 on 1 procs for 781 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.697952536 -515.69798019 -515.69798019 Force two-norm initial, final = 0.177943 3.78288e-11 Force max component initial, final = 0.162879 3.03268e-11 Final line search alpha, max atom move = 1 3.03268e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75736 | 0.75736 | 0.75736 | 0.0 | 88.56 Neigh | 0.0050619 | 0.0050619 | 0.0050619 | 0.0 | 0.59 Comm | 0.022791 | 0.022791 | 0.022791 | 0.0 | 2.67 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.08 Other | | 0.06906 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 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 : 453733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453733 -515.64385 -515.64385 -14.875453 -342.34022 122.94549 174.76837 -515.64385 0 453800 -515.64408 -515.64408 6.8278945 4.4666836 -0.9652871 16.982287 -515.64408 0 453900 -515.64409 -515.64409 1.4815346 -0.1611278 1.9325051 2.6732265 -515.64409 0 454000 -515.64409 -515.64409 -0.479398 1.2749646 -0.75063324 -1.9625254 -515.64409 0 454100 -515.64409 -515.64409 0.052170363 0.19952476 -0.28136079 0.23834712 -515.64409 0 454200 -515.64409 -515.64409 -1.0294065e-05 -0.00019863425 -7.2003786e-05 0.00023975584 -515.64409 0 454237 -515.64409 -515.64409 -1.838847e-05 -1.9217787e-05 -1.3267333e-05 -2.2680288e-05 -515.64409 0 Loop time of 0.585564 on 1 procs for 504 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.643853934 -515.644086162 -515.644086162 Force two-norm initial, final = 0.326572 3.91909e-08 Force max component initial, final = 0.270409 1.79135e-08 Final line search alpha, max atom move = 1 1.79135e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50846 | 0.50846 | 0.50846 | 0.0 | 86.83 Neigh | 0.012442 | 0.012442 | 0.012442 | 0.0 | 2.12 Comm | 0.016108 | 0.016108 | 0.016108 | 0.0 | 2.75 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.08 Other | | 0.04794 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454237 -515.5549 -515.5549 24.225515 -436.49531 159.36138 349.81047 -515.5549 0 454300 -515.55556 -515.55556 -0.25219349 -7.1201259 10.941813 -4.5782679 -515.55556 0 454400 -515.55557 -515.55557 -1.0184692 -1.624754 -0.66384556 -0.76680799 -515.55557 0 454500 -515.55557 -515.55557 -1.103889 -1.1783002 -0.33829284 -1.795074 -515.55557 0 454600 -515.55557 -515.55557 -0.056544782 -0.486891 -0.041141482 0.35839814 -515.55557 0 454700 -515.55557 -515.55557 0.47910032 0.35473593 0.66890187 0.41366317 -515.55557 0 454800 -515.55557 -515.55557 -0.0027150033 -0.0076779223 0.0082379911 -0.0087050786 -515.55557 0 454900 -515.55557 -515.55557 -0.0013830895 -0.00083527853 -0.0019456795 -0.0013683104 -515.55557 0 455000 -515.55557 -515.55557 -5.7064825e-09 1.3125058e-05 -1.1663843e-05 -1.4783347e-06 -515.55557 0 455056 -515.55557 -515.55557 1.0094379e-08 8.4390896e-09 8.5336976e-09 1.3310349e-08 -515.55557 0 Loop time of 0.944541 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.554904126 -515.555570642 -515.555570642 Force two-norm initial, final = 0.474405 1.98597e-11 Force max component initial, final = 0.344783 1.05126e-11 Final line search alpha, max atom move = 1 1.05126e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82483 | 0.82483 | 0.82483 | 0.0 | 87.33 Neigh | 0.013911 | 0.013911 | 0.013911 | 0.0 | 1.47 Comm | 0.025956 | 0.025956 | 0.025956 | 0.0 | 2.75 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.09 Other | | 0.07886 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24876 ave 24876 max 24876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24876 Ave neighs/atom = 214.448 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 : 455056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455056 -515.44038 -515.44038 67.633463 -479.02986 185.83979 496.09046 -515.44038 0 455100 -515.44155 -515.44155 5.0434874 -2.7084695 -2.7003278 20.53926 -515.44155 0 455200 -515.44159 -515.44159 -4.3770007 -2.5045696 -4.8182475 -5.808185 -515.44159 0 455300 -515.44159 -515.44159 -1.9175044 -2.8116804 -2.518018 -0.42281482 -515.44159 0 455400 -515.44159 -515.44159 -0.36266462 -0.87070278 -0.11519066 -0.10210043 -515.44159 0 455500 -515.44159 -515.44159 0.003537484 0.0046904645 0.002665494 0.0032564934 -515.44159 0 455600 -515.44159 -515.44159 4.2630408e-07 1.2375463e-06 2.7733145e-06 -2.7319486e-06 -515.44159 0 455635 -515.44159 -515.44159 2.5166401e-06 -2.2609783e-05 1.1004364e-05 1.9155339e-05 -515.44159 0 Loop time of 0.675475 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 = -515.44038207 -515.441588905 -515.441588905 Force two-norm initial, final = 0.585517 2.51473e-08 Force max component initial, final = 0.391874 1.78658e-08 Final line search alpha, max atom move = 1 1.78658e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5793 | 0.5793 | 0.5793 | 0.0 | 85.76 Neigh | 0.022522 | 0.022522 | 0.022522 | 0.0 | 3.33 Comm | 0.018974 | 0.018974 | 0.018974 | 0.0 | 2.81 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.09 Other | | 0.05395 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24869 ave 24869 max 24869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24869 Ave neighs/atom = 214.388 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455635 -515.31115 -515.31115 114.49062 -466.216 198.60664 611.08123 -515.31115 0 455700 -515.31283 -515.31283 26.09092 11.490239 23.669803 43.112717 -515.31283 0 455800 -515.31288 -515.31288 -5.6489115 -8.6532404 -0.6102248 -7.6832692 -515.31288 0 455900 -515.31288 -515.31288 0.10781341 -1.3113534 1.3738338 0.26095983 -515.31288 0 456000 -515.31288 -515.31288 0.042564287 0.64082097 0.47316058 -0.98628869 -515.31288 0 456100 -515.31288 -515.31288 -0.10309075 -0.60161108 -0.063298973 0.35563779 -515.31288 0 456200 -515.31288 -515.31288 -0.0016632058 -0.06689264 0.047951337 0.013951685 -515.31288 0 456250 -515.31288 -515.31288 -0.0015020078 -0.013804787 0.011558719 -0.0022599554 -515.31288 0 Loop time of 0.686215 on 1 procs for 615 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 = -515.311154928 -515.312884865 -515.312884865 Force two-norm initial, final = 0.653438 3.31025e-05 Force max component initial, final = 0.482751 1.09097e-05 Final line search alpha, max atom move = 1 1.09097e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57583 | 0.57583 | 0.57583 | 0.0 | 83.91 Neigh | 0.0379 | 0.0379 | 0.0379 | 0.0 | 5.52 Comm | 0.019849 | 0.019849 | 0.019849 | 0.0 | 2.89 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.08 Other | | 0.05199 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24869 ave 24869 max 24869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24869 Ave neighs/atom = 214.388 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456250 -515.17857 -515.17857 163.87964 -400.24134 197.79684 694.08341 -515.17857 0 456300 -515.18064 -515.18064 32.715967 1.8369146 52.21476 44.096226 -515.18064 0 456400 -515.18071 -515.18071 1.0442172 1.3392792 1.5952005 0.19817179 -515.18071 0 456500 -515.18071 -515.18071 0.91726964 0.5874676 0.74514873 1.4191926 -515.18071 0 456600 -515.18071 -515.18071 1.3184786 -0.23959156 1.152165 3.0428623 -515.18071 0 456700 -515.18071 -515.18071 -0.036513855 -0.10889022 -0.066600714 0.065949367 -515.18071 0 456800 -515.18071 -515.18071 0.13099492 0.2839316 0.096669132 0.012384023 -515.18071 0 456900 -515.18071 -515.18071 0.11407502 0.12392094 0.098063747 0.12024037 -515.18071 0 457000 -515.18071 -515.18071 0.00046019445 -1.5129431e-05 0.0013228221 7.2890686e-05 -515.18071 0 457100 -515.18071 -515.18071 1.2242596e-05 3.3504547e-05 9.6673411e-05 -9.3450169e-05 -515.18071 0 457200 -515.18071 -515.18071 -2.8780672e-08 -2.6046593e-07 -1.2266365e-07 2.9678756e-07 -515.18071 0 457233 -515.18071 -515.18071 9.0462464e-10 2.3369204e-09 5.3406712e-10 -1.5711361e-10 -515.18071 0 Loop time of 1.14866 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.178574685 -515.180706024 -515.180706024 Force two-norm initial, final = 0.681305 1.3253e-11 Force max component initial, final = 0.548399 3.33507e-12 Final line search alpha, max atom move = 1 3.33507e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99713 | 0.99713 | 0.99713 | 0.0 | 86.81 Neigh | 0.023478 | 0.023478 | 0.023478 | 0.0 | 2.04 Comm | 0.031756 | 0.031756 | 0.031756 | 0.0 | 2.76 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.08 Other | | 0.09516 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24845 ave 24845 max 24845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24845 Ave neighs/atom = 214.181 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457233 -515.05334 -515.05334 206.6789 -297.29182 183.37433 733.95418 -515.05334 0 457300 -515.05558 -515.05558 20.805615 -0.26225574 12.788298 49.890804 -515.05558 0 457400 -515.05563 -515.05563 10.705402 11.767898 8.9387547 11.409552 -515.05563 0 457500 -515.05563 -515.05563 0.39330571 0.30056224 0.5102246 0.36913029 -515.05563 0 457600 -515.05563 -515.05563 0.15302812 0.14079451 0.14620649 0.17208337 -515.05563 0 457700 -515.05563 -515.05563 0.00010156574 -0.00030447423 -0.00051723448 0.0011264059 -515.05563 0 457722 -515.05563 -515.05563 0.00040593697 0.00022060215 0.00048589823 0.00051131055 -515.05563 0 Loop time of 0.561316 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.053341692 -515.055633832 -515.055633832 Force two-norm initial, final = 0.671996 7.45885e-07 Force max component initial, final = 0.580013 4.04038e-07 Final line search alpha, max atom move = 1 4.04038e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46615 | 0.46615 | 0.46615 | 0.0 | 83.05 Neigh | 0.034952 | 0.034952 | 0.034952 | 0.0 | 6.23 Comm | 0.016531 | 0.016531 | 0.016531 | 0.0 | 2.94 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.08 Other | | 0.04309 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24831 ave 24831 max 24831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24831 Ave neighs/atom = 214.06 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457722 -514.9443 -514.9443 231.24245 -182.30894 157.15183 718.88446 -514.9443 0 457800 -514.94637 -514.94637 -6.2440899 -17.79166 8.365082 -9.3056913 -514.94637 0 457900 -514.94643 -514.94643 -2.0947906 -1.5245124 -4.2500585 -0.50980088 -514.94643 0 458000 -514.94643 -514.94643 -1.3658647 -1.7787926 -0.49409596 -1.8247054 -514.94643 0 458100 -514.94643 -514.94643 -2.4295199 -4.6241454 -4.092572 1.4281578 -514.94643 0 458200 -514.94643 -514.94643 1.1222337 2.11014 0.79404486 0.46251623 -514.94643 0 458259 -514.94643 -514.94643 -0.13186862 -0.096467107 -0.086864196 -0.21227456 -514.94643 0 Loop time of 0.595945 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 = -514.944301636 -514.946432045 -514.946432045 Force two-norm initial, final = 0.626462 0.00021339 Force max component initial, final = 0.568241 0.000167785 Final line search alpha, max atom move = 1 0.000167785 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49938 | 0.49938 | 0.49938 | 0.0 | 83.80 Neigh | 0.032834 | 0.032834 | 0.032834 | 0.0 | 5.51 Comm | 0.017581 | 0.017581 | 0.017581 | 0.0 | 2.95 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.08 Other | | 0.04555 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458259 -514.85776 -514.85776 226.85012 -88.260797 122.42611 646.38504 -514.85776 0 458300 -514.85929 -514.85929 -3.6764566 8.153748 -23.613575 4.4304574 -514.85929 0 458400 -514.85942 -514.85942 0.12857846 0.24569497 0.0081235232 0.13191689 -514.85942 0 458500 -514.85942 -514.85942 0.54112879 0.45742127 0.45694425 0.70902084 -514.85942 0 458600 -514.85942 -514.85942 0.70429309 0.59935941 0.43854653 1.0749733 -514.85942 0 458700 -514.85942 -514.85942 -0.081894839 -0.019349296 0.016926058 -0.24326128 -514.85942 0 458800 -514.85942 -514.85942 -0.019503268 -0.014421774 -0.051661131 0.0075731006 -514.85942 0 458900 -514.85942 -514.85942 -0.0028218861 -0.03195963 0.021893399 0.0016005734 -514.85942 0 459000 -514.85942 -514.85942 -7.1953283e-05 -0.00027758994 0.00012378206 -6.2051969e-05 -514.85942 0 459100 -514.85942 -514.85942 3.8470886e-09 -7.1210243e-08 9.1296866e-08 -8.5453565e-09 -514.85942 0 459156 -514.85942 -514.85942 -4.7219289e-08 -3.2771679e-08 -6.4168171e-08 -4.4718017e-08 -514.85942 0 Loop time of 0.981973 on 1 procs for 897 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.857759572 -514.859416803 -514.859416803 Force two-norm initial, final = 0.546878 6.74825e-11 Force max component initial, final = 0.511072 5.07489e-11 Final line search alpha, max atom move = 1 5.07489e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84959 | 0.84959 | 0.84959 | 0.0 | 86.52 Neigh | 0.024576 | 0.024576 | 0.024576 | 0.0 | 2.50 Comm | 0.027396 | 0.027396 | 0.027396 | 0.0 | 2.79 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.08 Other | | 0.07941 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459156 -514.79753 -514.79753 191.16263 -32.554371 83.568699 522.47357 -514.79753 0 459200 -514.79846 -514.79846 11.417406 39.494178 -7.6629729 2.4210128 -514.79846 0 459300 -514.79853 -514.79853 -3.120666 8.9127705 -6.8743137 -11.400455 -514.79853 0 459400 -514.79853 -514.79853 1.2991011 2.1044489 -1.3312226 3.1240771 -514.79853 0 459500 -514.79853 -514.79853 -0.98172858 1.0701254 -1.566528 -2.4487831 -514.79853 0 459600 -514.79853 -514.79853 -0.1109093 0.084994964 -0.22806679 -0.18965606 -514.79853 0 459655 -514.79853 -514.79853 0.0063107865 0.0049727422 0.0075487227 0.0064108944 -514.79853 0 Loop time of 0.571252 on 1 procs for 499 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.797529732 -514.798533914 -514.798533914 Force two-norm initial, final = 0.434195 8.89564e-06 Force max component initial, final = 0.41321 5.97149e-06 Final line search alpha, max atom move = 1 5.97149e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46568 | 0.46568 | 0.46568 | 0.0 | 81.52 Neigh | 0.044511 | 0.044511 | 0.044511 | 0.0 | 7.79 Comm | 0.017355 | 0.017355 | 0.017355 | 0.0 | 3.04 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.08 Other | | 0.04315 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24808 ave 24808 max 24808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24808 Ave neighs/atom = 213.862 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459655 -514.76532 -514.76532 134.04077 -3.8637475 44.724384 361.26169 -514.76532 0 459700 -514.76569 -514.76569 1.670904 -14.347367 -14.290216 33.650295 -514.76569 0 459800 -514.76572 -514.76572 0.34955287 -1.6741014 2.1544172 0.56834286 -514.76572 0 459900 -514.76572 -514.76572 0.086063923 0.15438523 0.049053954 0.05475259 -514.76572 0 460000 -514.76572 -514.76572 0.11157061 0.1079338 0.35849458 -0.13171654 -514.76572 0 460100 -514.76572 -514.76572 -0.0016661527 -0.0016078808 -0.0018059456 -0.0015846316 -514.76572 0 460200 -514.76572 -514.76572 -8.7188399e-07 5.497341e-05 -7.0292543e-05 1.2703481e-05 -514.76572 0 460300 -514.76572 -514.76572 -1.7593453e-08 2.5434593e-07 1.2501982e-07 -4.3214611e-07 -514.76572 0 460368 -514.76572 -514.76572 -7.0494488e-09 2.9759301e-08 2.2344479e-08 -7.3252126e-08 -514.76572 0 Loop time of 0.789036 on 1 procs for 713 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 = -514.765315919 -514.765720939 -514.765720939 Force two-norm initial, final = 0.295206 7.05736e-11 Force max component initial, final = 0.285776 5.79455e-11 Final line search alpha, max atom move = 1 5.79455e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67908 | 0.67908 | 0.67908 | 0.0 | 86.07 Neigh | 0.022846 | 0.022846 | 0.022846 | 0.0 | 2.90 Comm | 0.022425 | 0.022425 | 0.022425 | 0.0 | 2.84 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.08 Other | | 0.06389 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460368 -514.7614 -514.7614 67.447626 15.102892 8.8255573 178.41443 -514.7614 0 460400 -514.76145 -514.76145 -7.1713788 19.447764 -32.892901 -8.0689991 -514.76145 0 460500 -514.76146 -514.76146 0.45346506 0.52173015 0.24641311 0.59225192 -514.76146 0 460600 -514.76146 -514.76146 -0.00046319045 -0.011999223 -0.0065650161 0.017174668 -514.76146 0 460700 -514.76146 -514.76146 -0.00018551931 -0.0022818368 0.00081946883 0.00090581007 -514.76146 0 460758 -514.76146 -514.76146 -0.00084161876 -0.00082187077 -0.00083299033 -0.00086999519 -514.76146 0 Loop time of 0.418386 on 1 procs for 390 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.761396716 -514.761462733 -514.761462733 Force two-norm initial, final = 0.143441 1.15531e-06 Force max component initial, final = 0.141156 6.88306e-07 Final line search alpha, max atom move = 1 6.88306e-07 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36375 | 0.36375 | 0.36375 | 0.0 | 86.94 Neigh | 0.0082798 | 0.0082798 | 0.0082798 | 0.0 | 1.98 Comm | 0.011643 | 0.011643 | 0.011643 | 0.0 | 2.78 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.08 Other | | 0.03428 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 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 : 460758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460758 -514.78535 -514.78535 -6.3213987 24.716418 -26.14239 -17.538224 -514.78535 0 460800 -514.78544 -514.78544 3.2254412 2.2280459 7.2637621 0.18451549 -514.78544 0 460900 -514.78544 -514.78544 -2.3495542 -1.1112055 -5.1299276 -0.80752943 -514.78544 0 461000 -514.78544 -514.78544 -0.002383725 -0.011747522 0.010185009 -0.005588662 -514.78544 0 461028 -514.78544 -514.78544 -0.0059800665 0.051636667 -0.053358411 -0.016218455 -514.78544 0 Loop time of 0.296489 on 1 procs for 270 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.785350116 -514.785442008 -514.785442008 Force two-norm initial, final = 0.0576264 6.14914e-05 Force max component initial, final = 0.0206844 4.22172e-05 Final line search alpha, max atom move = 1 4.22172e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26029 | 0.26029 | 0.26029 | 0.0 | 87.79 Neigh | 0.0037553 | 0.0037553 | 0.0037553 | 0.0 | 1.27 Comm | 0.0080438 | 0.0080438 | 0.0080438 | 0.0 | 2.71 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.08 Other | | 0.02411 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 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 : 461028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461028 -514.83625 -514.83625 -82.906916 29.477676 -62.484458 -215.71397 -514.83625 0 461100 -514.83672 -514.83672 -2.6014594 -7.8055101 3.7269552 -3.7258234 -514.83672 0 461200 -514.83673 -514.83673 -0.0073576792 -1.2086381 0.86746975 0.31909529 -514.83673 0 461300 -514.83673 -514.83673 0.072622192 0.5800479 -1.1488835 0.78670215 -514.83673 0 461400 -514.83673 -514.83673 -0.24956378 0.069664429 -0.83101856 0.012662782 -514.83673 0 461500 -514.83673 -514.83673 0.00019908308 0.0022643309 0.0056462416 -0.0073133233 -514.83673 0 461548 -514.83673 -514.83673 0.0001525289 0.00011851088 -0.0010606214 0.0013996972 -514.83673 0 Loop time of 0.600942 on 1 procs for 520 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.836248591 -514.836731488 -514.836731488 Force two-norm initial, final = 0.203654 1.8061e-06 Force max component initial, final = 0.170672 1.10742e-06 Final line search alpha, max atom move = 1 1.10742e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50649 | 0.50649 | 0.50649 | 0.0 | 84.28 Neigh | 0.027338 | 0.027338 | 0.027338 | 0.0 | 4.55 Comm | 0.017623 | 0.017623 | 0.017623 | 0.0 | 2.93 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.09 Other | | 0.04886 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461548 -514.91238 -514.91238 -145.70324 55.781206 -98.194825 -394.69609 -514.91238 0 461600 -514.91345 -514.91345 16.622989 30.415336 27.984278 -8.5306475 -514.91345 0 461700 -514.91348 -514.91348 0.68031362 2.7411602 -1.8556065 1.1553872 -514.91348 0 461800 -514.91348 -514.91348 0.13356805 0.32013007 0.17687053 -0.09629645 -514.91348 0 461900 -514.91348 -514.91348 0.068312752 0.090933516 0.1360954 -0.022090665 -514.91348 0 462000 -514.91348 -514.91348 0.00074372169 0.0007098459 0.00078286976 0.00073844943 -514.91348 0 462100 -514.91348 -514.91348 1.5484533e-06 1.7682668e-06 1.4974826e-06 1.3796104e-06 -514.91348 0 462200 -514.91348 -514.91348 -3.161723e-08 -3.318467e-08 -2.3382678e-08 -3.8284344e-08 -514.91348 0 462247 -514.91348 -514.91348 2.9852673e-08 4.870485e-08 -2.9007299e-09 4.3753899e-08 -514.91348 0 Loop time of 0.756358 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 = -514.912376618 -514.913476136 -514.913476136 Force two-norm initial, final = 0.35354 5.39469e-11 Force max component initial, final = 0.312242 3.85225e-11 Final line search alpha, max atom move = 1 3.85225e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65315 | 0.65315 | 0.65315 | 0.0 | 86.35 Neigh | 0.017966 | 0.017966 | 0.017966 | 0.0 | 2.38 Comm | 0.021569 | 0.021569 | 0.021569 | 0.0 | 2.85 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.09 Other | | 0.06283 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 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 : 462247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462247 -515.01071 -515.01071 -180.87658 122.34391 -130.58168 -534.39198 -515.01071 0 462300 -515.01235 -515.01235 24.137378 -47.74646 57.586596 62.571999 -515.01235 0 462400 -515.01241 -515.01241 1.725142 -6.1385737 5.6470466 5.6669531 -515.01241 0 462500 -515.01241 -515.01241 -2.146996 -0.30945566 -2.2055183 -3.926014 -515.01241 0 462600 -515.01241 -515.01241 -0.74101982 3.9477118 -6.8219905 0.65121922 -515.01241 0 462700 -515.01241 -515.01241 -0.039883666 -0.054837971 -0.031530571 -0.033282457 -515.01241 0 462800 -515.01241 -515.01241 -0.037991577 0.020654382 -0.077987332 -0.056641781 -515.01241 0 462900 -515.01241 -515.01241 0.00060783859 0.0085709008 -0.0057561728 -0.00099121231 -515.01241 0 462943 -515.01241 -515.01241 -0.00011661845 -0.0015238009 0.00082418759 0.00034975801 -515.01241 0 Loop time of 0.793054 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 = -515.010711871 -515.012413067 -515.012413067 Force two-norm initial, final = 0.477662 4.44293e-06 Force max component initial, final = 0.422672 1.20491e-06 Final line search alpha, max atom move = 1 1.20491e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65526 | 0.65526 | 0.65526 | 0.0 | 82.62 Neigh | 0.050858 | 0.050858 | 0.050858 | 0.0 | 6.41 Comm | 0.024089 | 0.024089 | 0.024089 | 0.0 | 3.04 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.08 Other | | 0.06208 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462943 -515.12621 -515.12621 -189.75636 213.21182 -157.08541 -625.39549 -515.12621 0 463000 -515.12822 -515.12822 46.868464 63.18042 40.707027 36.717944 -515.12822 0 463100 -515.12829 -515.12829 -0.22078027 -0.6988295 -0.51734732 0.55383602 -515.12829 0 463200 -515.1283 -515.1283 -0.099201985 0.58804566 -0.2598272 -0.62582441 -515.1283 0 463300 -515.1283 -515.1283 0.022275636 -0.0050681987 0.023196307 0.0486988 -515.1283 0 463400 -515.1283 -515.1283 -0.00041689045 -0.0048577677 0.0001984043 0.0034086921 -515.1283 0 463500 -515.1283 -515.1283 0.00062214412 0.00051684329 0.00093306097 0.00041652812 -515.1283 0 463600 -515.1283 -515.1283 -6.8231701e-06 4.0238293e-06 -8.5716488e-06 -1.5921691e-05 -515.1283 0 463700 -515.1283 -515.1283 -4.2772154e-08 3.7490093e-06 -2.7135192e-06 -1.1638065e-06 -515.1283 0 463736 -515.1283 -515.1283 -1.8726807e-08 -1.3295206e-08 -2.5731254e-08 -1.7153962e-08 -515.1283 0 Loop time of 0.877998 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.126205329 -515.128296069 -515.128296069 Force two-norm initial, final = 0.569836 4.25735e-11 Force max component initial, final = 0.494535 2.03432e-11 Final line search alpha, max atom move = 1 2.03432e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73796 | 0.73796 | 0.73796 | 0.0 | 84.05 Neigh | 0.043239 | 0.043239 | 0.043239 | 0.0 | 4.92 Comm | 0.02592 | 0.02592 | 0.02592 | 0.0 | 2.95 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.08 Other | | 0.06998 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24860 ave 24860 max 24860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24860 Ave neighs/atom = 214.31 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463736 -515.25141 -515.25141 -179.64652 304.48271 -175.87984 -667.54244 -515.25141 0 463800 -515.25354 -515.25354 -9.132352 -10.708487 -14.073453 -2.6151163 -515.25354 0 463900 -515.25359 -515.25359 -4.5216236 -2.5274529 -9.499473 -1.5379449 -515.25359 0 464000 -515.25359 -515.25359 -0.32586375 -0.86222867 -0.5880532 0.47269061 -515.25359 0 464100 -515.25359 -515.25359 0.053217562 0.16088121 0.15727349 -0.15850201 -515.25359 0 464155 -515.25359 -515.25359 -0.00054424633 -0.00030507778 -0.0049906226 0.0036629614 -515.25359 0 Loop time of 0.53052 on 1 procs for 419 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 = -515.251409621 -515.253589536 -515.253589536 Force two-norm initial, final = 0.627589 1.45925e-05 Force max component initial, final = 0.527738 3.94484e-06 Final line search alpha, max atom move = 1 3.94484e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43547 | 0.43547 | 0.43547 | 0.0 | 82.08 Neigh | 0.034736 | 0.034736 | 0.034736 | 0.0 | 6.55 Comm | 0.016234 | 0.016234 | 0.016234 | 0.0 | 3.06 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.09 Other | | 0.04355 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464155 -515.37685 -515.37685 -155.51256 378.27284 -184.8881 -659.92243 -515.37685 0 464200 -515.37861 -515.37861 21.299049 -69.054467 61.796965 71.154648 -515.37861 0 464300 -515.37879 -515.37879 -32.504948 5.6066838 -64.463925 -38.657601 -515.37879 0 464400 -515.37881 -515.37881 4.0282144 1.3846588 2.9602819 7.7397025 -515.37881 0 464500 -515.37881 -515.37881 -0.20153794 1.2967861 -1.0286848 -0.87271515 -515.37881 0 464600 -515.37881 -515.37881 -0.33858784 -0.17094232 0.43198742 -1.2768086 -515.37881 0 464700 -515.37881 -515.37881 -0.21828617 -0.22704382 -0.22600148 -0.2018132 -515.37881 0 464800 -515.37881 -515.37881 -0.14315342 -0.23319969 -0.29038958 0.094129022 -515.37881 0 464900 -515.37881 -515.37881 -0.0047986129 0.015040839 -0.0097570632 -0.019679615 -515.37881 0 465000 -515.37881 -515.37881 -2.2337443e-05 -0.0002836352 0.00051240844 -0.00029578557 -515.37881 0 465099 -515.37881 -515.37881 4.9541225e-07 8.1475695e-07 1.095362e-06 -4.238822e-07 -515.37881 0 Loop time of 1.21619 on 1 procs for 944 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.376846766 -515.378808484 -515.378808484 Force two-norm initial, final = 0.645833 2.46102e-09 Force max component initial, final = 0.521599 8.65688e-10 Final line search alpha, max atom move = 1 8.65688e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97563 | 0.97563 | 0.97563 | 0.0 | 80.22 Neigh | 0.11986 | 0.11986 | 0.11986 | 0.0 | 9.86 Comm | 0.033204 | 0.033204 | 0.033204 | 0.0 | 2.73 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.07 Other | | 0.08646 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24884 ave 24884 max 24884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24884 Ave neighs/atom = 214.517 Neighbor list builds = 138 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465099 -515.49176 -515.49176 -121.50011 418.45267 -182.48879 -600.46422 -515.49176 0 465100 -515.49187 -515.49187 138.36437 184.71822 76.997752 153.37713 -515.49187 0 465200 -515.49324 -515.49324 -4.5365955 -40.543182 -25.993453 52.926849 -515.49324 0 465300 -515.49327 -515.49327 -4.5109463 -2.715577 -6.6862687 -4.1309931 -515.49327 0 465400 -515.49327 -515.49327 0.68848704 0.82407862 0.31102547 0.93035704 -515.49327 0 465500 -515.49327 -515.49327 0.084513055 -0.63176704 0.3885155 0.4967907 -515.49327 0 465600 -515.49327 -515.49327 -0.043182877 -0.02710227 -0.053311764 -0.049134599 -515.49327 0 465700 -515.49327 -515.49327 -2.2920791e-05 -5.1886356e-05 -3.992396e-05 2.3047945e-05 -515.49327 0 465800 -515.49327 -515.49327 -5.1232422e-07 -1.0645539e-05 4.253045e-06 4.8555211e-06 -515.49327 0 465804 -515.49327 -515.49327 -8.8043183e-09 -2.0048186e-08 4.9397026e-08 -5.5761795e-08 -515.49327 0 Loop time of 0.789401 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 = energy tolerance Energy initial, next-to-last, final = -515.491764819 -515.493265822 -515.493265822 Force two-norm initial, final = 0.617444 1.90141e-09 Force max component initial, final = 0.474516 4.32724e-10 Final line search alpha, max atom move = 1 4.32724e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64989 | 0.64989 | 0.64989 | 0.0 | 82.33 Neigh | 0.052865 | 0.052865 | 0.052865 | 0.0 | 6.70 Comm | 0.024174 | 0.024174 | 0.024174 | 0.0 | 3.06 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.08 Other | | 0.06163 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 Neighbor list builds = 105 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465804 -515.5852 -515.5852 -82.360238 412.56339 -167.1912 -492.4529 -515.5852 0 465900 -515.58613 -515.58613 3.0439089 3.3694329 -2.1072827 7.8695765 -515.58613 0 466000 -515.58613 -515.58613 -0.39929455 -0.5506615 -0.38994965 -0.25727252 -515.58613 0 466100 -515.58613 -515.58613 -0.16568719 0.069646239 -0.48540653 -0.08130129 -515.58613 0 466200 -515.58613 -515.58613 0.041944613 -0.0030375292 0.10395603 0.02491534 -515.58613 0 466233 -515.58613 -515.58613 0.00089770847 0.0019826384 -0.013344131 0.014054618 -515.58613 0 Loop time of 0.476372 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 = -515.585200313 -515.58612871 -515.58612871 Force two-norm initial, final = 0.539038 2.9113e-05 Force max component initial, final = 0.389105 1.11064e-05 Final line search alpha, max atom move = 1 1.11064e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40135 | 0.40135 | 0.40135 | 0.0 | 84.25 Neigh | 0.022061 | 0.022061 | 0.022061 | 0.0 | 4.63 Comm | 0.014142 | 0.014142 | 0.014142 | 0.0 | 2.97 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.09 Other | | 0.03833 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466233 -515.64726 -515.64726 -44.473448 352.86636 -141.31101 -344.9757 -515.64726 0 466300 -515.64766 -515.64766 2.4409364 2.0883421 3.7473804 1.4870868 -515.64766 0 466400 -515.64767 -515.64767 -0.63260032 -0.24233065 -1.6256669 -0.029803445 -515.64767 0 466500 -515.64767 -515.64767 -0.35294385 0.22115111 -1.2377014 -0.04228124 -515.64767 0 466600 -515.64767 -515.64767 0.1383242 0.21951364 0.20938266 -0.013923692 -515.64767 0 466700 -515.64767 -515.64767 -0.067645306 -0.11236142 -0.082969575 -0.0076049204 -515.64767 0 466779 -515.64767 -515.64767 0.0007729749 -0.0010887205 0.0019126874 0.0014949578 -515.64767 0 Loop time of 0.582557 on 1 procs for 546 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.647263065 -515.647669898 -515.647669898 Force two-norm initial, final = 0.412976 2.64757e-06 Force max component initial, final = 0.278786 1.5112e-06 Final line search alpha, max atom move = 1 1.5112e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49795 | 0.49795 | 0.49795 | 0.0 | 85.48 Neigh | 0.020392 | 0.020392 | 0.020392 | 0.0 | 3.50 Comm | 0.016781 | 0.016781 | 0.016781 | 0.0 | 2.88 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.08 Other | | 0.04689 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24886 ave 24886 max 24886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24886 Ave neighs/atom = 214.534 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 : 466779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466779 -515.67047 -515.67047 -13.598155 240.27455 -110.56505 -170.50396 -515.67047 0 466800 -515.67053 -515.67053 -3.3050935 -3.4841007 -7.6426268 1.2114468 -515.67053 0 466900 -515.67055 -515.67055 -3.2347681 -2.6641516 -1.1205561 -5.9195965 -515.67055 0 467000 -515.67055 -515.67055 0.02981627 0.71304731 -0.7341526 0.1105541 -515.67055 0 467100 -515.67055 -515.67055 0.065584989 0.0032182717 -0.069717058 0.26325375 -515.67055 0 467200 -515.67055 -515.67055 7.3860593e-05 0.000183826 -1.8442567e-05 5.6198346e-05 -515.67055 0 467300 -515.67055 -515.67055 -3.4275878e-08 6.6362197e-09 1.3693906e-07 -2.4640291e-07 -515.67055 0 467337 -515.67055 -515.67055 -4.0650977e-09 4.715218e-09 -1.2228375e-09 -1.5687673e-08 -515.67055 0 Loop time of 0.584717 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 = -515.670465659 -515.670548005 -515.670548005 Force two-norm initial, final = 0.250232 3.74968e-11 Force max component initial, final = 0.189821 1.23942e-11 Final line search alpha, max atom move = 1 1.23942e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50815 | 0.50815 | 0.50815 | 0.0 | 86.90 Neigh | 0.010904 | 0.010904 | 0.010904 | 0.0 | 1.86 Comm | 0.016593 | 0.016593 | 0.016593 | 0.0 | 2.84 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.08 Other | | 0.04846 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24870 ave 24870 max 24870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24870 Ave neighs/atom = 214.397 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 : 467337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467337 -515.6507 -515.6507 12.443605 92.44939 -75.922225 20.80365 -515.6507 0 467400 -515.65075 -515.65075 -1.2084416 -1.4486882 -0.54691545 -1.6297212 -515.65075 0 467500 -515.65075 -515.65075 -1.0018283 0.10747132 -1.0613785 -2.0515777 -515.65075 0 467600 -515.65076 -515.65076 -0.04563069 -0.046222941 0.048262292 -0.13893142 -515.65076 0 467700 -515.65076 -515.65076 0.0016923623 -0.0042808941 -0.0082062384 0.017564219 -515.65076 0 467800 -515.65076 -515.65076 5.3154542e-05 0.00077269339 -0.00049398294 -0.00011924683 -515.65076 0 467900 -515.65076 -515.65076 1.8376149e-06 1.8781952e-06 1.5986223e-06 2.0360272e-06 -515.65076 0 467919 -515.65076 -515.65076 -7.4066599e-08 1.018914e-06 -1.3036081e-06 6.2494347e-08 -515.65076 0 Loop time of 0.59864 on 1 procs for 582 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.650703988 -515.650755015 -515.650755015 Force two-norm initial, final = 0.103486 1.47118e-09 Force max component initial, final = 0.0730352 1.0299e-09 Final line search alpha, max atom move = 1 1.0299e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52885 | 0.52885 | 0.52885 | 0.0 | 88.34 Neigh | 0.0028458 | 0.0028458 | 0.0028458 | 0.0 | 0.48 Comm | 0.016428 | 0.016428 | 0.016428 | 0.0 | 2.74 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.08 Other | | 0.0499 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24856 ave 24856 max 24856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24856 Ave neighs/atom = 214.276 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 : 467919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467919 -515.58776 -515.58776 38.179063 -66.200729 -38.342916 219.08083 -515.58776 0 468000 -515.58812 -515.58812 -31.817278 -38.334206 -31.785668 -25.33196 -515.58812 0 468100 -515.58812 -515.58812 -1.8675314 -5.9227794 0.71796941 -0.39778418 -515.58812 0 468200 -515.58812 -515.58812 0.12022626 -0.38698434 0.059752279 0.68791084 -515.58812 0 468300 -515.58812 -515.58812 -0.019041128 -0.017463486 -0.022174586 -0.017485313 -515.58812 0 468400 -515.58812 -515.58812 -5.7482123e-05 -7.2343279e-05 -7.1342263e-05 -2.8760827e-05 -515.58812 0 468500 -515.58812 -515.58812 -4.9923224e-07 -9.9655662e-07 -8.2226519e-07 3.211251e-07 -515.58812 0 468545 -515.58812 -515.58812 1.6912281e-08 3.3291456e-08 5.8233316e-09 1.1622057e-08 -515.58812 0 Loop time of 0.633434 on 1 procs for 626 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 = -515.587763902 -515.588119006 -515.588119006 Force two-norm initial, final = 0.205756 3.02385e-11 Force max component initial, final = 0.173076 2.63032e-11 Final line search alpha, max atom move = 1 2.63032e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55458 | 0.55458 | 0.55458 | 0.0 | 87.55 Neigh | 0.0088327 | 0.0088327 | 0.0088327 | 0.0 | 1.39 Comm | 0.017705 | 0.017705 | 0.017705 | 0.0 | 2.80 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.08 Other | | 0.05169 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24847 ave 24847 max 24847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24847 Ave neighs/atom = 214.198 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468545 -515.48539 -515.48539 66.309904 -211.4271 -0.50028845 410.8571 -515.48539 0 468600 -515.48633 -515.48633 -2.8952619 -5.3379644 -2.0280379 -1.3197834 -515.48633 0 468700 -515.48636 -515.48636 0.20195661 2.2949051 -2.018008 0.32897271 -515.48636 0 468800 -515.48636 -515.48636 0.44418811 -0.20045629 -1.4514181 2.9844387 -515.48636 0 468900 -515.48636 -515.48636 -0.29990612 -0.24636305 -0.21235148 -0.44100382 -515.48636 0 468949 -515.48636 -515.48636 0.019669188 0.011772129 0.02607664 0.021158796 -515.48636 0 Loop time of 0.455778 on 1 procs for 404 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.485387934 -515.486358154 -515.486358154 Force two-norm initial, final = 0.393392 3.81341e-05 Force max component initial, final = 0.324597 2.06027e-05 Final line search alpha, max atom move = 1 2.06027e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38325 | 0.38325 | 0.38325 | 0.0 | 84.09 Neigh | 0.021432 | 0.021432 | 0.021432 | 0.0 | 4.70 Comm | 0.013591 | 0.013591 | 0.013591 | 0.0 | 2.98 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.08 Other | | 0.03704 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24837 ave 24837 max 24837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24837 Ave neighs/atom = 214.112 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 : 468949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468949 -515.35085 -515.35085 98.706793 -321.55025 34.745136 582.9255 -515.35085 0 469000 -515.3526 -515.3526 2.8880106 -1.3595999 11.423836 -1.4002041 -515.3526 0 469100 -515.35265 -515.35265 -3.3170177 2.7317573 7.4356424 -20.118453 -515.35265 0 469200 -515.35266 -515.35266 0.030981201 -0.025593975 -0.017400397 0.13593798 -515.35266 0 469300 -515.35266 -515.35266 0.0098209285 -0.0026010165 0.016247153 0.01581665 -515.35266 0 469341 -515.35266 -515.35266 0.030445915 0.045424094 0.016776469 0.029137181 -515.35266 0 Loop time of 0.476365 on 1 procs for 392 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.350850632 -515.352655719 -515.352655719 Force two-norm initial, final = 0.561113 4.47215e-05 Force max component initial, final = 0.460578 3.59017e-05 Final line search alpha, max atom move = 1 3.59017e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39253 | 0.39253 | 0.39253 | 0.0 | 82.40 Neigh | 0.029783 | 0.029783 | 0.029783 | 0.0 | 6.25 Comm | 0.014458 | 0.014458 | 0.014458 | 0.0 | 3.04 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.08 Other | | 0.03913 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24853 ave 24853 max 24853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24853 Ave neighs/atom = 214.25 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 : 469341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469341 -515.19416 -515.19416 139.3802 -377.48153 66.279975 729.34216 -515.19416 0 469400 -515.19675 -515.19675 -26.193196 34.475587 -32.407897 -80.647277 -515.19675 0 469500 -515.19689 -515.19689 2.3575682 -12.966642 9.6899422 10.349404 -515.19689 0 469600 -515.1969 -515.1969 3.7910283 6.2495757 -3.293856 8.4173654 -515.1969 0 469700 -515.1969 -515.1969 -0.061534074 -0.17318692 -0.023342995 0.011927696 -515.1969 0 469800 -515.1969 -515.1969 -0.10676766 -0.0043065185 -0.28024657 -0.035749901 -515.1969 0 469900 -515.1969 -515.1969 -0.010790156 -0.017681104 0.0063523925 -0.021041757 -515.1969 0 470000 -515.1969 -515.1969 -0.0020020543 0.021162235 -0.015629827 -0.011538571 -515.1969 0 470006 -515.1969 -515.1969 -0.012723503 -0.016246213 -0.0067819837 -0.015142312 -515.1969 0 Loop time of 0.790507 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 = -515.194159839 -515.196898367 -515.196898367 Force two-norm initial, final = 0.690829 2.01669e-05 Force max component initial, final = 0.57634 1.28433e-05 Final line search alpha, max atom move = 1 1.28433e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64007 | 0.64007 | 0.64007 | 0.0 | 80.97 Neigh | 0.063041 | 0.063041 | 0.063041 | 0.0 | 7.97 Comm | 0.024588 | 0.024588 | 0.024588 | 0.0 | 3.11 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.08 Other | | 0.062 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24846 ave 24846 max 24846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24846 Ave neighs/atom = 214.19 Neighbor list builds = 122 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470006 -515.11574 -515.11574 157.66825 61.945862 -118.37852 529.4374 -515.11574 0 470100 -515.11677 -515.11677 8.825244 14.34018 0.013164923 12.122387 -515.11677 0 470200 -515.11677 -515.11677 0.63859989 -0.88130606 1.1988712 1.5982345 -515.11677 0 470300 -515.11677 -515.11677 0.21104064 0.55917664 -0.35908556 0.43303084 -515.11677 0 470400 -515.11677 -515.11677 0.0071967552 -0.012675551 0.0095415708 0.024724246 -515.11677 0 470500 -515.11677 -515.11677 2.6145881e-05 -2.4417419e-05 -3.0344127e-05 0.00013319919 -515.11677 0 470508 -515.11677 -515.11677 4.2944647e-05 3.6572064e-05 4.1926778e-05 5.0335098e-05 -515.11677 0 Loop time of 0.559819 on 1 procs for 502 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 = -515.115742273 -515.116772109 -515.116772109 Force two-norm initial, final = 0.449839 6.69039e-08 Force max component initial, final = 0.418453 3.97814e-08 Final line search alpha, max atom move = 1 3.97814e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47571 | 0.47571 | 0.47571 | 0.0 | 84.98 Neigh | 0.020865 | 0.020865 | 0.020865 | 0.0 | 3.73 Comm | 0.0165 | 0.0165 | 0.0165 | 0.0 | 2.95 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.08 Other | | 0.04619 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24862 ave 24862 max 24862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24862 Ave neighs/atom = 214.328 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470508 -514.9365 -514.9365 228.31513 -330.12846 82.097251 932.9766 -514.9365 0 470600 -514.94099 -514.94099 -17.419762 -33.055733 9.5392052 -28.742759 -514.94099 0 470700 -514.941 -514.941 1.9199466 -1.3352261 4.8908704 2.2041955 -514.941 0 470800 -514.941 -514.941 1.5419212 0.71980911 0.58980054 3.3161539 -514.941 0 470900 -514.941 -514.941 0.079497968 0.29237967 0.13893414 -0.19281991 -514.941 0 471000 -514.941 -514.941 0.045739584 0.085521451 0.038452493 0.013244806 -514.941 0 471100 -514.941 -514.941 0.047480523 0.026478505 0.056008417 0.059954649 -514.941 0 471200 -514.941 -514.941 -0.0007143821 0.0082127382 -0.0032694649 -0.0070864196 -514.941 0 471300 -514.941 -514.941 1.8242545e-07 4.093716e-06 1.6959076e-05 -2.0505516e-05 -514.941 0 471382 -514.941 -514.941 3.765523e-09 -1.9867796e-08 -6.5820428e-09 3.7746408e-08 -514.941 0 Loop time of 0.923832 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 = -514.936499719 -514.941001151 -514.941001151 Force two-norm initial, final = 0.833764 4.56899e-11 Force max component initial, final = 0.737524 2.98358e-11 Final line search alpha, max atom move = 1 2.98358e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7973 | 0.7973 | 0.7973 | 0.0 | 86.30 Neigh | 0.024605 | 0.024605 | 0.024605 | 0.0 | 2.66 Comm | 0.026148 | 0.026148 | 0.026148 | 0.0 | 2.83 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.08 Other | | 0.07484 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24824 ave 24824 max 24824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24824 Ave neighs/atom = 214 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 : 471382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471382 -514.76507 -514.76507 285.05103 -255.89004 101.40742 1009.6357 -514.76507 0 471400 -514.76949 -514.76949 -212.90474 -361.38286 -272.13867 -5.192697 -514.76949 0 471500 -514.77033 -514.77033 0.34824342 2.8865887 -1.6608095 -0.18104897 -514.77033 0 471600 -514.77034 -514.77034 0.5438538 -1.3849195 1.0448213 1.9716596 -514.77034 0 471700 -514.77034 -514.77034 -2.8548764 -3.6717556 -0.95312784 -3.9397458 -514.77034 0 471800 -514.77034 -514.77034 -0.14053822 -0.022616364 -0.23828922 -0.16070908 -514.77034 0 471900 -514.77034 -514.77034 -0.037137722 -0.0089489696 -0.063494935 -0.03896926 -514.77034 0 471965 -514.77034 -514.77034 0.00079523418 0.00092436907 5.3522737e-05 0.0014078107 -514.77034 0 Loop time of 0.714396 on 1 procs for 583 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.765068554 -514.770342894 -514.770342894 Force two-norm initial, final = 0.876937 1.73024e-06 Force max component initial, final = 0.798388 1.11318e-06 Final line search alpha, max atom move = 1 1.11318e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60233 | 0.60233 | 0.60233 | 0.0 | 84.31 Neigh | 0.030296 | 0.030296 | 0.030296 | 0.0 | 4.24 Comm | 0.021327 | 0.021327 | 0.021327 | 0.0 | 2.99 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.08 Other | | 0.05976 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24808 ave 24808 max 24808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24808 Ave neighs/atom = 213.862 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471965 -514.61025 -514.61025 325.26107 -153.27841 105.07245 1023.9892 -514.61025 0 472000 -514.61526 -514.61526 25.069244 29.734204 61.813792 -16.340264 -514.61526 0 472100 -514.61575 -514.61575 -3.9136121 9.0214114 5.8060391 -26.568287 -514.61575 0 472200 -514.61576 -514.61576 5.2876677 3.5989893 2.4806803 9.7833333 -514.61576 0 472300 -514.61576 -514.61576 -1.5089909 -4.9629373 0.64184489 -0.20588022 -514.61576 0 472400 -514.61576 -514.61576 -0.089411805 -0.2791642 -0.12596438 0.13689317 -514.61576 0 472460 -514.61576 -514.61576 -0.09345095 0.055588349 -0.19012796 -0.14581324 -514.61576 0 Loop time of 0.628133 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 = -514.610251316 -514.615758417 -514.615758417 Force two-norm initial, final = 0.870339 0.000198113 Force max component initial, final = 0.810083 0.000150478 Final line search alpha, max atom move = 1 0.000150478 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48955 | 0.48955 | 0.48955 | 0.0 | 77.94 Neigh | 0.069823 | 0.069823 | 0.069823 | 0.0 | 11.12 Comm | 0.020171 | 0.020171 | 0.020171 | 0.0 | 3.21 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.01 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.08 Other | | 0.04799 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24804 ave 24804 max 24804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24804 Ave neighs/atom = 213.828 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472460 -514.48024 -514.48024 338.13836 -48.060517 94.30211 968.17348 -514.48024 0 472500 -514.48499 -514.48499 -92.376354 15.513908 -150.35235 -142.29062 -514.48499 0 472600 -514.48527 -514.48527 0.52000316 -0.11669091 -1.8359164 3.5126168 -514.48527 0 472700 -514.48529 -514.48529 1.4355001 2.1279309 1.5533179 0.62525137 -514.48529 0 472800 -514.48529 -514.48529 -0.0010775068 -0.051220098 -0.026219659 0.074207237 -514.48529 0 472892 -514.48529 -514.48529 -2.0355954e-06 0.00010471247 -7.9310815e-05 -3.1508442e-05 -514.48529 0 Loop time of 0.493377 on 1 procs for 432 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.480244807 -514.48528845 -514.48528845 Force two-norm initial, final = 0.812544 2.34901e-07 Force max component initial, final = 0.766313 8.29258e-08 Final line search alpha, max atom move = 1 8.29258e-08 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39828 | 0.39828 | 0.39828 | 0.0 | 80.73 Neigh | 0.041708 | 0.041708 | 0.041708 | 0.0 | 8.45 Comm | 0.015248 | 0.015248 | 0.015248 | 0.0 | 3.09 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.08 Other | | 0.03768 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472892 -514.37952 -514.37952 318.26003 35.383064 74.237904 845.15913 -514.37952 0 472900 -514.38189 -514.38189 626.31318 495.65591 521.87393 861.40969 -514.38189 0 473000 -514.38345 -514.38345 2.3612351 1.8754255 2.0098035 3.1984763 -514.38345 0 473100 -514.38345 -514.38345 -1.3033671 -4.7955187 -0.42299279 1.3084103 -514.38345 0 473200 -514.38345 -514.38345 -0.24918976 -0.10534461 0.0074352246 -0.64965991 -514.38345 0 473300 -514.38345 -514.38345 0.045570543 -0.21639357 0.090836065 0.26226913 -514.38345 0 473400 -514.38346 -514.38346 0.015653223 -0.056461939 0.15841681 -0.054995197 -514.38346 0 473500 -514.38346 -514.38346 0.024345369 0.0083639191 0.009705614 0.054966573 -514.38346 0 473600 -514.38346 -514.38346 -0.00095961416 -0.00011415155 0.0022307175 -0.0049954084 -514.38346 0 473700 -514.38346 -514.38346 -1.3327696e-07 1.5047052e-06 -2.7802539e-06 8.7571778e-07 -514.38346 0 473761 -514.38346 -514.38346 5.0788468e-07 4.4011952e-07 4.7234384e-07 6.1119068e-07 -514.38346 0 Loop time of 0.963269 on 1 procs for 869 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.37951664 -514.383455007 -514.383455007 Force two-norm initial, final = 0.70633 8.89281e-10 Force max component initial, final = 0.669308 4.84043e-10 Final line search alpha, max atom move = 1 4.84043e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82807 | 0.82807 | 0.82807 | 0.0 | 85.96 Neigh | 0.028951 | 0.028951 | 0.028951 | 0.0 | 3.01 Comm | 0.027448 | 0.027448 | 0.027448 | 0.0 | 2.85 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.08 Other | | 0.07781 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24792 ave 24792 max 24792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24792 Ave neighs/atom = 213.724 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473761 -514.30923 -514.30923 262.54235 74.321311 50.735781 662.56996 -514.30923 0 473800 -514.31134 -514.31134 -137.90803 -24.197086 -275.23057 -114.29643 -514.31134 0 473900 -514.31169 -514.31169 1.8310036 0.86482449 8.1241068 -3.4959204 -514.31169 0 474000 -514.31169 -514.31169 -0.66307878 -0.22702208 -2.0932527 0.33103842 -514.31169 0 474100 -514.31169 -514.31169 -0.32914911 -0.76510989 -0.59074568 0.36840825 -514.31169 0 474200 -514.31169 -514.31169 -0.080411558 0.01017808 -0.51999014 0.26857739 -514.31169 0 474300 -514.31169 -514.31169 -0.36498517 -0.51411619 -0.31092918 -0.26991013 -514.31169 0 474400 -514.31169 -514.31169 -0.029481044 -0.033365108 -0.022813933 -0.032264089 -514.31169 0 474500 -514.31169 -514.31169 -0.00062048109 0.0044834065 -0.0058774814 -0.00046736837 -514.31169 0 474600 -514.31169 -514.31169 0.00031645665 0.00058443139 6.5306354e-05 0.0002996322 -514.31169 0 474633 -514.31169 -514.31169 -9.6100346e-09 -2.4709998e-07 -1.0125154e-06 1.2307853e-06 -514.31169 0 Loop time of 0.982585 on 1 procs for 872 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.3092348 -514.311690717 -514.311690717 Force two-norm initial, final = 0.55427 6.74446e-09 Force max component initial, final = 0.524984 1.39489e-09 Final line search alpha, max atom move = 1 1.39489e-09 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83701 | 0.83701 | 0.83701 | 0.0 | 85.18 Neigh | 0.036533 | 0.036533 | 0.036533 | 0.0 | 3.72 Comm | 0.028172 | 0.028172 | 0.028172 | 0.0 | 2.87 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.08 Other | | 0.07987 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24776 ave 24776 max 24776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24776 Ave neighs/atom = 213.586 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474633 -514.26857 -514.26857 179.73017 73.09845 28.701215 437.39085 -514.26857 0 474700 -514.2696 -514.2696 4.0280215 0.91154753 -1.4847929 12.65731 -514.2696 0 474800 -514.26963 -514.26963 -1.0534755 -0.10772803 -1.4756586 -1.5770399 -514.26963 0 474900 -514.26963 -514.26963 -0.94380181 -0.58555459 -0.87426869 -1.3715821 -514.26963 0 475000 -514.26963 -514.26963 -1.7245651 0.4190751 -3.4796845 -2.1130859 -514.26963 0 475100 -514.26963 -514.26963 -0.061562594 -0.046699247 -0.066393122 -0.071595413 -514.26963 0 475200 -514.26963 -514.26963 -0.071722778 -0.046060117 -0.14023182 -0.028876395 -514.26963 0 475219 -514.26963 -514.26963 0.0033208433 -0.003580072 0.0085931541 0.0049494479 -514.26963 0 Loop time of 0.653052 on 1 procs for 586 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.268574269 -514.269631208 -514.269631208 Force two-norm initial, final = 0.366709 1.15902e-05 Force max component initial, final = 0.346716 6.81386e-06 Final line search alpha, max atom move = 1 6.81386e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55817 | 0.55817 | 0.55817 | 0.0 | 85.47 Neigh | 0.022488 | 0.022488 | 0.022488 | 0.0 | 3.44 Comm | 0.01883 | 0.01883 | 0.01883 | 0.0 | 2.88 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.08 Other | | 0.05292 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24751 ave 24751 max 24751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24751 Ave neighs/atom = 213.371 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 : 475219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475219 -514.25622 -514.25622 77.980323 40.421175 6.8426521 186.67714 -514.25622 0 475300 -514.2564 -514.2564 1.464746 3.831177 -3.1357577 3.6988186 -514.2564 0 475400 -514.2564 -514.2564 -1.7451889 -0.36760026 -2.7442081 -2.1237583 -514.2564 0 475500 -514.2564 -514.2564 -0.33005145 -0.21857389 -0.62175762 -0.14982284 -514.2564 0 475600 -514.2564 -514.2564 -0.32429768 -0.22685398 -0.45207284 -0.29396621 -514.2564 0 475700 -514.2564 -514.2564 0.00049298251 0.0075573401 -0.012484675 0.0064062824 -514.2564 0 475726 -514.2564 -514.2564 0.0046335354 0.0057284525 -0.0041339091 0.012306063 -514.2564 0 Loop time of 0.555387 on 1 procs for 507 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.256219722 -514.256401603 -514.256401603 Force two-norm initial, final = 0.156517 1.15721e-05 Force max component initial, final = 0.148022 9.75798e-06 Final line search alpha, max atom move = 1 9.75798e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47485 | 0.47485 | 0.47485 | 0.0 | 85.50 Neigh | 0.019723 | 0.019723 | 0.019723 | 0.0 | 3.55 Comm | 0.015823 | 0.015823 | 0.015823 | 0.0 | 2.85 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.08 Other | | 0.04443 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24739 ave 24739 max 24739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24739 Ave neighs/atom = 213.267 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 : 475726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475726 -514.27128 -514.27128 -33.167195 -11.441356 -15.532287 -72.527942 -514.27128 0 475800 -514.27138 -514.27138 3.3230695 -0.58239024 6.7623913 3.7892075 -514.27138 0 475900 -514.27138 -514.27138 1.3434048 0.87752228 1.6647637 1.4879284 -514.27138 0 476000 -514.27139 -514.27139 0.1844512 0.96545019 -0.79701992 0.38492332 -514.27139 0 476100 -514.27139 -514.27139 -0.021184326 -0.010359126 0.007538052 -0.060731902 -514.27139 0 476200 -514.27139 -514.27139 0.00064570097 0.00057170262 0.00062729452 0.00073810577 -514.27139 0 476300 -514.27139 -514.27139 -6.9782926e-06 -7.8365601e-06 -5.884387e-06 -7.2139306e-06 -514.27139 0 476400 -514.27139 -514.27139 -3.0973741e-08 -3.2643079e-08 -4.1331712e-08 -1.8946432e-08 -514.27139 0 476467 -514.27139 -514.27139 -1.3623134e-09 4.3474426e-09 3.3487185e-09 -1.1783101e-08 -514.27139 0 Loop time of 0.815816 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 = energy tolerance Energy initial, next-to-last, final = -514.271281919 -514.271386082 -514.271386082 Force two-norm initial, final = 0.0705418 1.1224e-11 Force max component initial, final = 0.0575166 9.34416e-12 Final line search alpha, max atom move = 1 9.34416e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7095 | 0.7095 | 0.7095 | 0.0 | 86.97 Neigh | 0.016619 | 0.016619 | 0.016619 | 0.0 | 2.04 Comm | 0.022485 | 0.022485 | 0.022485 | 0.0 | 2.76 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.08 Other | | 0.06644 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24727 ave 24727 max 24727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24727 Ave neighs/atom = 213.164 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 : 476467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476467 -514.31373 -514.31373 -138.70959 -56.01448 -36.569954 -323.54433 -514.31373 0 476500 -514.31443 -514.31443 -12.188895 -6.0377496 3.7174451 -34.24638 -514.31443 0 476600 -514.31456 -514.31456 -3.0325866 -3.3927211 5.6765424 -11.381581 -514.31456 0 476700 -514.31456 -514.31456 1.2907655 0.74976537 1.7921838 1.3303472 -514.31456 0 476800 -514.31456 -514.31456 -0.25748477 -0.2447128 -0.24491043 -0.28283107 -514.31456 0 476900 -514.31456 -514.31456 0.0019541222 0.0015942535 0.0021898838 0.0020782294 -514.31456 0 477000 -514.31456 -514.31456 0.00029867231 0.0018864946 -0.0017412999 0.00075082222 -514.31456 0 477100 -514.31456 -514.31456 1.5946247e-05 -0.00018704278 0.00029088281 -5.6001294e-05 -514.31456 0 477109 -514.31456 -514.31456 -3.8251965e-05 0.00022926421 0.00017512074 -0.00051914084 -514.31456 0 Loop time of 0.734932 on 1 procs for 642 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.313734393 -514.314562342 -514.314562342 Force two-norm initial, final = 0.280206 4.74273e-07 Force max component initial, final = 0.256561 4.11647e-07 Final line search alpha, max atom move = 1 4.11647e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60365 | 0.60365 | 0.60365 | 0.0 | 82.14 Neigh | 0.053048 | 0.053048 | 0.053048 | 0.0 | 7.22 Comm | 0.02228 | 0.02228 | 0.02228 | 0.0 | 3.03 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.08 Other | | 0.05518 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24723 ave 24723 max 24723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24723 Ave neighs/atom = 213.129 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477109 -514.38422 -514.38422 -232.72768 -79.78228 -57.203774 -561.19698 -514.38422 0 477200 -514.38627 -514.38627 -40.562427 -77.672675 -11.746987 -32.267619 -514.38627 0 477300 -514.38637 -514.38637 -0.69893444 2.2012628 -1.1471043 -3.1509618 -514.38637 0 477400 -514.38637 -514.38637 -0.18606779 -0.24859401 -0.056331636 -0.25327774 -514.38637 0 477500 -514.38637 -514.38637 -0.030821654 -0.027467273 -0.035007976 -0.029989714 -514.38637 0 477600 -514.38637 -514.38637 -3.5517218e-05 2.0481042e-06 -5.4517928e-05 -5.4081831e-05 -514.38637 0 477700 -514.38637 -514.38637 -6.6876096e-09 8.4009436e-08 -4.5424925e-08 -5.864734e-08 -514.38637 0 477748 -514.38637 -514.38637 -3.2024549e-09 -2.4479205e-08 2.8881631e-08 -1.4009791e-08 -514.38637 0 Loop time of 0.73564 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 = -514.384224883 -514.386371678 -514.386371678 Force two-norm initial, final = 0.478855 4.88297e-11 Force max component initial, final = 0.444904 2.28878e-11 Final line search alpha, max atom move = 1 2.28878e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60406 | 0.60406 | 0.60406 | 0.0 | 82.11 Neigh | 0.051175 | 0.051175 | 0.051175 | 0.0 | 6.96 Comm | 0.022729 | 0.022729 | 0.022729 | 0.0 | 3.09 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.08 Other | | 0.057 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24743 ave 24743 max 24743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24743 Ave neighs/atom = 213.302 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477748 -514.48355 -514.48355 -309.32961 -70.331806 -78.980233 -778.67679 -514.48355 0 477800 -514.48703 -514.48703 95.198169 -4.8829791 -1.5810859 292.05857 -514.48703 0 477900 -514.48727 -514.48727 -5.0365609 -3.1696912 -7.4050929 -4.5348988 -514.48727 0 478000 -514.48728 -514.48728 2.687914 5.7618633 1.775643 0.52623583 -514.48728 0 478100 -514.48728 -514.48728 -0.86351021 -1.9937991 0.73839842 -1.33513 -514.48728 0 478200 -514.48728 -514.48728 0.16832789 0.19267174 0.26104408 0.051267836 -514.48728 0 478300 -514.48728 -514.48728 -0.0024471457 0.0003802593 0.0030665102 -0.010788207 -514.48728 0 478400 -514.48728 -514.48728 -0.0039858076 -0.0041594499 -0.0028006881 -0.0049972849 -514.48728 0 478500 -514.48728 -514.48728 2.8394077e-07 4.6481774e-05 -6.3175889e-05 1.7545937e-05 -514.48728 0 478594 -514.48728 -514.48728 -1.513278e-08 -1.5023276e-08 -1.4118314e-08 -1.6256749e-08 -514.48728 0 Loop time of 0.970515 on 1 procs for 846 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.483547735 -514.487280227 -514.487280227 Force two-norm initial, final = 0.657917 2.5168e-11 Force max component initial, final = 0.617078 1.28823e-11 Final line search alpha, max atom move = 1 1.28823e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81364 | 0.81364 | 0.81364 | 0.0 | 83.84 Neigh | 0.051028 | 0.051028 | 0.051028 | 0.0 | 5.26 Comm | 0.028548 | 0.028548 | 0.028548 | 0.0 | 2.94 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.08 Other | | 0.07634 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24743 ave 24743 max 24743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24743 Ave neighs/atom = 213.302 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478594 -514.61144 -514.61144 -359.51598 -21.493623 -98.943423 -958.11089 -514.61144 0 478600 -514.61426 -514.61426 96.69465 75.276071 142.8414 71.966476 -514.61426 0 478700 -514.61658 -514.61658 -49.643706 -18.130419 -86.374322 -44.426377 -514.61658 0 478800 -514.61659 -514.61659 0.15974549 -2.2665158 3.4935956 -0.74784332 -514.61659 0 478900 -514.61659 -514.61659 0.04075507 0.033113539 0.053649588 0.035502081 -514.61659 0 479000 -514.61659 -514.61659 -5.2937632e-05 -0.00048146044 -5.7182958e-05 0.0003798305 -514.61659 0 479100 -514.61659 -514.61659 -1.9695262e-08 -1.0693051e-07 1.8309719e-08 2.9535006e-08 -514.61659 0 479154 -514.61659 -514.61659 2.0062105e-08 7.5964048e-08 -1.6997796e-08 1.2200626e-09 -514.61659 0 Loop time of 0.699362 on 1 procs for 560 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 = -514.611444272 -514.616592279 -514.616592279 Force two-norm initial, final = 0.804653 6.21514e-11 Force max component initial, final = 0.758903 6.01378e-11 Final line search alpha, max atom move = 1 6.01378e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58628 | 0.58628 | 0.58628 | 0.0 | 83.83 Neigh | 0.034103 | 0.034103 | 0.034103 | 0.0 | 4.88 Comm | 0.019665 | 0.019665 | 0.019665 | 0.0 | 2.81 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.08 Other | | 0.05865 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24767 ave 24767 max 24767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24767 Ave neighs/atom = 213.509 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479154 -514.76492 -514.76492 -378.34962 57.155313 -111.36683 -1080.8373 -514.76492 0 479200 -514.77031 -514.77031 -116.60066 -22.592276 -140.15632 -187.0534 -514.77031 0 479300 -514.77091 -514.77091 -3.4622602 -8.7214763 3.008772 -4.6740763 -514.77091 0 479400 -514.77091 -514.77091 2.1752085 2.7575788 3.7540067 0.014039904 -514.77091 0 479500 -514.77091 -514.77091 0.36641191 0.34906424 0.23805299 0.51211851 -514.77091 0 479600 -514.77091 -514.77091 0.074393771 0.34110852 0.4473418 -0.56526901 -514.77091 0 479700 -514.77091 -514.77091 0.0055062326 0.0088853055 -0.00025763191 0.0078910241 -514.77091 0 479716 -514.77091 -514.77091 0.0013510083 0.001138942 -0.00048872463 0.0034028074 -514.77091 0 Loop time of 0.707055 on 1 procs for 562 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.764920877 -514.770913836 -514.770913836 Force two-norm initial, final = 0.907031 3.68869e-06 Force max component initial, final = 0.855652 2.69389e-06 Final line search alpha, max atom move = 1 2.69389e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58135 | 0.58135 | 0.58135 | 0.0 | 82.22 Neigh | 0.047158 | 0.047158 | 0.047158 | 0.0 | 6.67 Comm | 0.020927 | 0.020927 | 0.020927 | 0.0 | 2.96 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.08 Other | | 0.05693 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 87 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479716 -514.93725 -514.93725 -363.6551 151.93306 -111.12809 -1131.7703 -514.93725 0 479800 -514.9432 -514.9432 7.9108345 8.4284058 6.5240239 8.7800739 -514.9432 0 479900 -514.9433 -514.9433 3.3858591 9.3647307 -7.8503489 8.6431956 -514.9433 0 480000 -514.9433 -514.9433 1.8488822 5.4967873 -3.6772832 3.7271425 -514.9433 0 480100 -514.94331 -514.94331 -0.15798818 -0.65533754 -0.73516265 0.91653565 -514.94331 0 480200 -514.94331 -514.94331 0.014487426 -0.14011573 0.06176132 0.12181669 -514.94331 0 480300 -514.94331 -514.94331 -0.0032508165 -0.00063102597 -0.00051344654 -0.0086079768 -514.94331 0 480400 -514.94331 -514.94331 0.0093061441 0.011872566 -0.0045634783 0.020609345 -514.94331 0 480500 -514.94331 -514.94331 4.7687566e-06 1.2195221e-05 -1.5792352e-06 3.6902834e-06 -514.94331 0 480524 -514.94331 -514.94331 2.907775e-06 7.1847761e-06 -1.6643953e-06 3.2029443e-06 -514.94331 0 Loop time of 1.01454 on 1 procs for 808 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 = -514.937253654 -514.943305273 -514.943305273 Force two-norm initial, final = 0.954875 6.39058e-09 Force max component initial, final = 0.895499 5.68149e-09 Final line search alpha, max atom move = 1 5.68149e-09 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85112 | 0.85112 | 0.85112 | 0.0 | 83.89 Neigh | 0.050384 | 0.050384 | 0.050384 | 0.0 | 4.97 Comm | 0.029127 | 0.029127 | 0.029127 | 0.0 | 2.87 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.08 Other | | 0.08291 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480524 -515.11812 -515.11812 -322.21668 238.5372 -96.186716 -1109.0005 -515.11812 0 480600 -515.1234 -515.1234 1.4374818 -221.76841 127.68571 98.395149 -515.1234 0 480700 -515.12353 -515.12353 -0.66122105 -0.64333863 -0.79839691 -0.54192762 -515.12353 0 480800 -515.12353 -515.12353 -0.82687205 -0.82337402 -0.026167483 -1.6310747 -515.12353 0 480900 -515.12353 -515.12353 0.17756159 0.38956384 0.14284075 0.00028019114 -515.12353 0 481000 -515.12353 -515.12353 0.0031410936 -0.02741511 0.028919471 0.0079189197 -515.12353 0 481071 -515.12353 -515.12353 -0.00045494272 -0.0014456383 -0.0013044119 0.001385222 -515.12353 0 Loop time of 0.686717 on 1 procs for 547 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 = -515.1181234 -515.123526829 -515.123526829 Force two-norm initial, final = 0.9459 2.03057e-06 Force max component initial, final = 0.877069 1.14266e-06 Final line search alpha, max atom move = 1 1.14266e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57579 | 0.57579 | 0.57579 | 0.0 | 83.85 Neigh | 0.035894 | 0.035894 | 0.035894 | 0.0 | 5.23 Comm | 0.019542 | 0.019542 | 0.019542 | 0.0 | 2.85 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.08 Other | | 0.05485 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24842 ave 24842 max 24842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24842 Ave neighs/atom = 214.155 Neighbor list builds = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481071 -515.29501 -515.29501 -271.91317 284.28121 -72.519739 -1027.501 -515.29501 0 481100 -515.29893 -515.29893 -37.871212 -55.590749 -30.804465 -27.218421 -515.29893 0 481200 -515.29934 -515.29934 7.2933618 36.003331 16.692499 -30.815745 -515.29934 0 481300 -515.29935 -515.29935 -5.3494773 -8.5564087 -4.6885429 -2.8034802 -515.29935 0 481400 -515.29935 -515.29935 -0.51322932 0.11614246 -0.86506065 -0.79076977 -515.29935 0 481500 -515.29935 -515.29935 -0.09277682 -0.046650227 -0.03741357 -0.19426666 -515.29935 0 481600 -515.29935 -515.29935 -0.00016477221 -0.0012091514 -0.00082272933 0.0015375641 -515.29935 0 481637 -515.29935 -515.29935 0.00017411387 0.00051278051 -0.00088465466 0.00089421576 -515.29935 0 Loop time of 0.725567 on 1 procs for 566 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 = -515.295010194 -515.299349932 -515.299349932 Force two-norm initial, final = 0.886182 1.09958e-06 Force max component initial, final = 0.812299 7.07029e-07 Final line search alpha, max atom move = 1 7.07029e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59533 | 0.59533 | 0.59533 | 0.0 | 82.05 Neigh | 0.051229 | 0.051229 | 0.051229 | 0.0 | 7.06 Comm | 0.022013 | 0.022013 | 0.022013 | 0.0 | 3.03 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.08 Other | | 0.05629 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24870 ave 24870 max 24870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24870 Ave neighs/atom = 214.397 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481637 -515.45517 -515.45517 -224.39134 270.24275 -44.347379 -899.06938 -515.45517 0 481700 -515.45812 -515.45812 -29.978251 -76.704731 -14.749787 1.5197636 -515.45812 0 481800 -515.45829 -515.45829 1.2105405 -1.0001853 3.8096957 0.822111 -515.45829 0 481900 -515.45829 -515.45829 0.074306295 -0.38045911 -1.8534187 2.4567967 -515.45829 0 482000 -515.45829 -515.45829 0.00032011348 0.0033420401 -0.0037974683 0.0014157686 -515.45829 0 482073 -515.45829 -515.45829 6.6047421e-05 0.00026402393 0.00035544306 -0.00042132472 -515.45829 0 Loop time of 0.55025 on 1 procs for 436 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 = -515.455172892 -515.458288678 -515.458288678 Force two-norm initial, final = 0.778205 1.05269e-06 Force max component initial, final = 0.710552 3.3303e-07 Final line search alpha, max atom move = 1 3.3303e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44079 | 0.44079 | 0.44079 | 0.0 | 80.11 Neigh | 0.050295 | 0.050295 | 0.050295 | 0.0 | 9.14 Comm | 0.017701 | 0.017701 | 0.017701 | 0.0 | 3.22 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.07 Other | | 0.04101 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24850 ave 24850 max 24850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24850 Ave neighs/atom = 214.224 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482073 -515.58709 -515.58709 -180.42518 198.56752 -9.6687751 -730.17429 -515.58709 0 482100 -515.58883 -515.58883 -33.126301 -62.770356 -67.880575 31.272027 -515.58883 0 482200 -515.58902 -515.58902 -0.49173037 -0.66739968 -1.2726286 0.46483717 -515.58902 0 482300 -515.58902 -515.58902 -1.9436223 -2.1955108 -1.8868717 -1.7484845 -515.58902 0 482400 -515.58902 -515.58902 0.4041408 0.60510327 0.32111348 0.28620566 -515.58902 0 482500 -515.58902 -515.58902 0.0011239841 -0.0015345783 0.0017520871 0.0031544434 -515.58902 0 482600 -515.58902 -515.58902 0.0001047914 -9.9293738e-05 0.00090162898 -0.00048796104 -515.58902 0 482700 -515.58902 -515.58902 2.8263736e-05 1.7495429e-05 3.4883786e-05 3.2411994e-05 -515.58902 0 482800 -515.58902 -515.58902 2.6930427e-09 2.7280465e-07 3.0939754e-07 -5.7412306e-07 -515.58902 0 482847 -515.58902 -515.58902 7.2289765e-08 4.8392319e-08 1.1164763e-07 5.6829344e-08 -515.58902 0 Loop time of 0.9119 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.587094668 -515.589022328 -515.589022328 Force two-norm initial, final = 0.626068 1.12079e-10 Force max component initial, final = 0.57694 8.82056e-11 Final line search alpha, max atom move = 1 8.82056e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.783 | 0.783 | 0.783 | 0.0 | 85.87 Neigh | 0.027944 | 0.027944 | 0.027944 | 0.0 | 3.06 Comm | 0.025748 | 0.025748 | 0.025748 | 0.0 | 2.82 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.08 Other | | 0.07431 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482847 -515.68167 -515.68167 -140.43737 79.811361 31.247063 -532.37054 -515.68167 0 482900 -515.68259 -515.68259 5.8094528 6.0559097 4.3045277 7.0679209 -515.68259 0 483000 -515.68262 -515.68262 -3.4025638 -8.7000691 2.0437161 -3.5513384 -515.68262 0 483100 -515.68262 -515.68262 -2.3214094 0.76556159 -6.073967 -1.6558227 -515.68262 0 483200 -515.68263 -515.68263 -0.34796314 -3.2299413 4.1553743 -1.9693224 -515.68263 0 483300 -515.68263 -515.68263 -0.011946637 0.014796786 -0.029407917 -0.02122878 -515.68263 0 483400 -515.68263 -515.68263 -0.026345557 -0.036210105 -0.013349611 -0.029476955 -515.68263 0 483500 -515.68263 -515.68263 -0.00082417223 -0.0008679943 -0.0027564644 0.001151942 -515.68263 0 483517 -515.68263 -515.68263 0.0037381513 0.0010139834 0.0041060326 0.0060944379 -515.68263 0 Loop time of 0.837244 on 1 procs for 670 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 = -515.681672054 -515.682625194 -515.682625194 Force two-norm initial, final = 0.445803 5.92612e-06 Force max component initial, final = 0.420579 4.81512e-06 Final line search alpha, max atom move = 1 4.81512e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70593 | 0.70593 | 0.70593 | 0.0 | 84.32 Neigh | 0.037964 | 0.037964 | 0.037964 | 0.0 | 4.53 Comm | 0.024235 | 0.024235 | 0.024235 | 0.0 | 2.89 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.08 Other | | 0.06831 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24887 ave 24887 max 24887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24887 Ave neighs/atom = 214.543 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483517 -515.73322 -515.73322 -104.0994 -68.254765 76.174281 -320.21771 -515.73322 0 483600 -515.73353 -515.73353 -14.725901 -14.368937 -9.7798614 -20.028906 -515.73353 0 483700 -515.73353 -515.73353 0.11729469 0.34095238 0.046294758 -0.035363078 -515.73353 0 483800 -515.73353 -515.73353 -0.00021965594 -0.0013767351 0.0011183609 -0.00040059363 -515.73353 0 483900 -515.73353 -515.73353 -0.00036327926 -0.0001344918 -0.00058567622 -0.00036966976 -515.73353 0 483966 -515.73353 -515.73353 -1.3221348e-08 5.1934719e-09 1.9109337e-07 -2.3595088e-07 -515.73353 0 Loop time of 0.538027 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 = energy tolerance Energy initial, next-to-last, final = -515.733220381 -515.733531849 -515.733531849 Force two-norm initial, final = 0.275599 2.57411e-10 Force max component initial, final = 0.252947 1.8639e-10 Final line search alpha, max atom move = 1 1.8639e-10 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45837 | 0.45837 | 0.45837 | 0.0 | 85.19 Neigh | 0.020195 | 0.020195 | 0.020195 | 0.0 | 3.75 Comm | 0.015326 | 0.015326 | 0.015326 | 0.0 | 2.85 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.07 Other | | 0.04367 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24910 ave 24910 max 24910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24910 Ave neighs/atom = 214.741 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 : 483966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483966 -515.74004 -515.74004 -69.379659 -222.45323 122.33228 -108.01803 -515.74004 0 484000 -515.74008 -515.74008 -4.2117012 -9.9773647 0.3474628 -3.0052018 -515.74008 0 484100 -515.74008 -515.74008 -0.22801653 -0.22960031 -0.0040843519 -0.45036492 -515.74008 0 484200 -515.74008 -515.74008 -0.39856008 -0.32917694 -0.45464292 -0.41186036 -515.74008 0 484300 -515.74008 -515.74008 -0.26289415 0.16149521 -0.37275727 -0.57742039 -515.74008 0 484400 -515.74008 -515.74008 -0.085095032 -0.048386127 -0.10672351 -0.10017546 -515.74008 0 484459 -515.74008 -515.74008 0.0026983112 -0.01565688 0.03923731 -0.015485497 -515.74008 0 Loop time of 0.565379 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.740037641 -515.740080153 -515.740080153 Force two-norm initial, final = 0.218952 3.5692e-05 Force max component initial, final = 0.175707 3.09884e-05 Final line search alpha, max atom move = 1 3.09884e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50014 | 0.50014 | 0.50014 | 0.0 | 88.46 Neigh | 0.002821 | 0.002821 | 0.002821 | 0.0 | 0.50 Comm | 0.015268 | 0.015268 | 0.015268 | 0.0 | 2.70 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.09 Other | | 0.04659 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24902 ave 24902 max 24902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24902 Ave neighs/atom = 214.672 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 : 484459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484459 -515.70448 -515.70448 -32.370766 -357.30315 167.5662 92.62465 -515.70448 0 484500 -515.70459 -515.70459 3.0606252 5.4662665 3.4683837 0.24722543 -515.70459 0 484600 -515.70459 -515.70459 1.7562084 1.2869386 3.5002821 0.48140436 -515.70459 0 484700 -515.70459 -515.70459 1.5201888 2.0203929 1.166285 1.3738884 -515.70459 0 484800 -515.70459 -515.70459 0.7688194 0.56341436 0.69978619 1.0432576 -515.70459 0 484900 -515.70459 -515.70459 -0.038012816 0.019570745 -0.23502794 0.10141875 -515.70459 0 485000 -515.70459 -515.70459 -0.0047276178 -0.031383446 -0.029959211 0.047159804 -515.70459 0 485100 -515.70459 -515.70459 -0.0020499806 -0.0050079895 -0.0014270274 0.00028507508 -515.70459 0 485200 -515.70459 -515.70459 0.0020328738 0.0021513257 0.0012660924 0.0026812033 -515.70459 0 485300 -515.70459 -515.70459 1.5633145e-07 1.8053939e-07 9.4982845e-08 1.934721e-07 -515.70459 0 485376 -515.70459 -515.70459 -9.0661108e-08 -1.4685257e-07 -8.6824746e-08 -3.8306008e-08 -515.70459 0 Loop time of 1.09673 on 1 procs for 917 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 = -515.704478098 -515.704589695 -515.704589695 Force two-norm initial, final = 0.323444 1.38362e-10 Force max component initial, final = 0.282208 1.16006e-10 Final line search alpha, max atom move = 1 1.16006e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96814 | 0.96814 | 0.96814 | 0.0 | 88.28 Neigh | 0.0058875 | 0.0058875 | 0.0058875 | 0.0 | 0.54 Comm | 0.030011 | 0.030011 | 0.030011 | 0.0 | 2.74 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.09 Other | | 0.09155 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485376 -515.63255 -515.63255 8.3226557 -453.39963 206.74017 271.62743 -515.63255 0 485400 -515.63295 -515.63295 3.2004428 1.1043416 5.8594195 2.6375674 -515.63295 0 485500 -515.63298 -515.63298 -0.04486496 -0.21815889 -0.096906734 0.18047074 -515.63298 0 485600 -515.63298 -515.63298 -0.16450749 -0.624868 -0.039788583 0.17113412 -515.63298 0 485700 -515.63298 -515.63298 0.00031318455 0.00076346211 0.00046991203 -0.00029382048 -515.63298 0 485749 -515.63298 -515.63298 0.0005976395 0.00054419533 0.00054140436 0.0007073188 -515.63298 0 Loop time of 0.441119 on 1 procs for 373 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 = -515.632546191 -515.632975829 -515.632975829 Force two-norm initial, final = 0.457934 8.42909e-07 Force max component initial, final = 0.358104 5.58604e-07 Final line search alpha, max atom move = 1 5.58604e-07 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38194 | 0.38194 | 0.38194 | 0.0 | 86.59 Neigh | 0.010687 | 0.010687 | 0.010687 | 0.0 | 2.42 Comm | 0.012146 | 0.012146 | 0.012146 | 0.0 | 2.75 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.08 Other | | 0.03591 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24876 ave 24876 max 24876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24876 Ave neighs/atom = 214.448 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 : 485749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485749 -515.53302 -515.53302 51.037684 -501.11512 233.05596 421.1722 -515.53302 0 485800 -515.53387 -515.53387 -1.2967225 -2.5997846 -0.03163373 -1.2587491 -515.53387 0 485900 -515.5339 -515.5339 -0.59541985 -0.393418 0.64705139 -2.039893 -515.5339 0 486000 -515.5339 -515.5339 -0.019601786 0.096693017 0.050691968 -0.20619034 -515.5339 0 486100 -515.5339 -515.5339 0.0019836306 0.0017383687 0.0024185937 0.0017939294 -515.5339 0 486200 -515.5339 -515.5339 2.9316371e-08 -1.65126e-06 1.4131669e-06 3.2604222e-07 -515.5339 0 486232 -515.5339 -515.5339 7.6608821e-07 1.1456196e-06 6.546343e-07 4.9801073e-07 -515.5339 0 Loop time of 0.61489 on 1 procs for 483 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 = -515.533022527 -515.533896771 -515.533896771 Force two-norm initial, final = 0.564778 1.12973e-09 Force max component initial, final = 0.395801 9.05135e-10 Final line search alpha, max atom move = 1 9.05135e-10 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51816 | 0.51816 | 0.51816 | 0.0 | 84.27 Neigh | 0.029217 | 0.029217 | 0.029217 | 0.0 | 4.75 Comm | 0.017634 | 0.017634 | 0.017634 | 0.0 | 2.87 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.07 Other | | 0.04934 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24865 ave 24865 max 24865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24865 Ave neighs/atom = 214.353 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486232 -515.41638 -515.41638 96.415121 -494.14155 244.26477 539.12214 -515.41638 0 486300 -515.41768 -515.41768 20.568391 21.388637 10.012161 30.304374 -515.41768 0 486400 -515.4177 -515.4177 -5.399649 -3.4343889 -9.5185567 -3.2460014 -515.4177 0 486500 -515.41771 -515.41771 1.0654029 2.8811197 1.0759165 -0.76082762 -515.41771 0 486600 -515.41771 -515.41771 -0.20934126 -0.19142213 -0.22109243 -0.21550924 -515.41771 0 486700 -515.41771 -515.41771 4.9215386e-06 0.00050022237 0.001377122 -0.0018625798 -515.41771 0 486800 -515.41771 -515.41771 6.0576019e-06 3.5351545e-06 1.0149755e-05 4.4878965e-06 -515.41771 0 486877 -515.41771 -515.41771 -3.5955272e-07 -1.2658195e-06 -1.397814e-06 1.5849753e-06 -515.41771 0 Loop time of 0.830955 on 1 procs for 645 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 = -515.416380927 -515.417705729 -515.417705729 Force two-norm initial, final = 0.630177 1.95133e-09 Force max component initial, final = 0.425848 1.25182e-09 Final line search alpha, max atom move = 1 1.25182e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68729 | 0.68729 | 0.68729 | 0.0 | 82.71 Neigh | 0.050118 | 0.050118 | 0.050118 | 0.0 | 6.03 Comm | 0.025532 | 0.025532 | 0.025532 | 0.0 | 3.07 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.08 Other | | 0.06723 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24865 ave 24865 max 24865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24865 Ave neighs/atom = 214.353 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486877 -515.29372 -515.29372 144.16748 -433.0476 239.38192 626.16811 -515.29372 0 486900 -515.29527 -515.29527 4.4513831 12.608247 56.094581 -55.348679 -515.29527 0 487000 -515.2954 -515.2954 0.67780177 1.4377875 -0.9452806 1.5408984 -515.2954 0 487100 -515.2954 -515.2954 0.28067245 0.34328069 0.082296014 0.41644064 -515.2954 0 487200 -515.2954 -515.2954 0.0025279886 0.0014103696 0.0027689056 0.0034046906 -515.2954 0 487300 -515.2954 -515.2954 3.7748049e-07 2.7025345e-07 4.9118558e-07 3.7100243e-07 -515.2954 0 487341 -515.2954 -515.2954 2.4427568e-06 1.3504847e-06 3.5627939e-06 2.4149919e-06 -515.2954 0 Loop time of 0.574743 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 = -515.293715377 -515.29539846 -515.29539846 Force two-norm initial, final = 0.655112 3.61747e-09 Force max component initial, final = 0.494658 2.81468e-09 Final line search alpha, max atom move = 1 2.81468e-09 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48699 | 0.48699 | 0.48699 | 0.0 | 84.73 Neigh | 0.023167 | 0.023167 | 0.023167 | 0.0 | 4.03 Comm | 0.016507 | 0.016507 | 0.016507 | 0.0 | 2.87 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.08 Other | | 0.04752 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24869 ave 24869 max 24869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24869 Ave neighs/atom = 214.388 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487341 -515.17566 -515.17566 187.48034 -331.38637 219.4701 674.35727 -515.17566 0 487400 -515.17745 -515.17745 11.19985 -20.01141 34.720502 18.890459 -515.17745 0 487500 -515.17751 -515.17751 -1.0230097 -1.5471114 1.8250064 -3.346924 -515.17751 0 487600 -515.17751 -515.17751 0.63758529 0.8765697 0.35574475 0.6804414 -515.17751 0 487700 -515.17751 -515.17751 0.79344982 1.1502385 0.68623314 0.54387782 -515.17751 0 487800 -515.17751 -515.17751 -0.018805204 -0.03293833 -0.033979472 0.010502191 -515.17751 0 487840 -515.17751 -515.17751 0.00011174863 -0.0026407103 0.00019730977 0.0027786464 -515.17751 0 Loop time of 0.636784 on 1 procs for 499 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.175660321 -515.177512945 -515.177512945 Force two-norm initial, final = 0.644322 3.12261e-06 Force max component initial, final = 0.53281 2.19524e-06 Final line search alpha, max atom move = 1 2.19524e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53416 | 0.53416 | 0.53416 | 0.0 | 83.88 Neigh | 0.036415 | 0.036415 | 0.036415 | 0.0 | 5.72 Comm | 0.017876 | 0.017876 | 0.017876 | 0.0 | 2.81 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.07 Other | | 0.04775 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24855 ave 24855 max 24855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24855 Ave neighs/atom = 214.267 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487840 -515.07126 -515.07126 215.30264 -213.14524 187.17031 671.88286 -515.07126 0 487900 -515.07298 -515.07298 0.5190865 3.0547361 2.7031404 -4.200617 -515.07298 0 488000 -515.07302 -515.07302 -0.37779289 -1.2799263 -1.1781948 1.3247425 -515.07302 0 488100 -515.07302 -515.07302 0.32784213 0.81171113 -0.9894408 1.1612561 -515.07302 0 488200 -515.07302 -515.07302 0.06507931 0.050528999 0.073575863 0.071133067 -515.07302 0 488300 -515.07302 -515.07302 -0.0005703714 -0.0018053311 -0.0017451945 0.0018394114 -515.07302 0 488400 -515.07302 -515.07302 -0.00013773779 -0.00065889011 0.00097205587 -0.00072637913 -515.07302 0 488500 -515.07302 -515.07302 -4.5263526e-06 -4.14381e-06 -4.4785269e-06 -4.9567208e-06 -515.07302 0 488600 -515.07302 -515.07302 4.4239322e-09 3.8615012e-08 -1.7365521e-08 -7.9776941e-09 -515.07302 0 488658 -515.07302 -515.07302 1.8045629e-08 5.5475117e-08 3.9663501e-08 -4.100173e-08 -515.07302 0 Loop time of 0.990644 on 1 procs for 818 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 = -515.071262347 -515.07302 -515.07302 Force two-norm initial, final = 0.60068 6.31659e-11 Force max component initial, final = 0.530961 4.38533e-11 Final line search alpha, max atom move = 1 4.38533e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85408 | 0.85408 | 0.85408 | 0.0 | 86.21 Neigh | 0.028465 | 0.028465 | 0.028465 | 0.0 | 2.87 Comm | 0.027403 | 0.027403 | 0.027403 | 0.0 | 2.77 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.09 Other | | 0.07967 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488658 -514.98724 -514.98724 216.07331 -112.35808 145.94182 614.63621 -514.98724 0 488700 -514.98853 -514.98853 38.822971 53.09042 27.715878 35.662616 -514.98853 0 488800 -514.98863 -514.98863 3.5445984 5.133764 8.154842 -2.6548108 -514.98863 0 488900 -514.98863 -514.98863 -2.1328598 -1.3198087 -4.5503591 -0.5284116 -514.98863 0 489000 -514.98863 -514.98863 0.509818 1.4271335 0.50119355 -0.39887309 -514.98863 0 489100 -514.98863 -514.98863 -0.0022131248 -0.01527941 -0.019382607 0.028022642 -514.98863 0 489200 -514.98863 -514.98863 -0.0026014828 -0.00051882644 -0.0018531911 -0.005432431 -514.98863 0 489300 -514.98863 -514.98863 -2.1976302e-05 -1.1829386e-05 -3.1757619e-05 -2.2341902e-05 -514.98863 0 489400 -514.98863 -514.98863 4.6311535e-08 9.5660715e-08 8.3565796e-08 -4.0291906e-08 -514.98863 0 489457 -514.98863 -514.98863 -4.6043227e-09 -7.6627725e-09 1.3619354e-08 -1.976955e-08 -514.98863 0 Loop time of 0.954056 on 1 procs for 799 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.987236452 -514.988632261 -514.988632261 Force two-norm initial, final = 0.52723 2.13439e-11 Force max component initial, final = 0.485833 1.56262e-11 Final line search alpha, max atom move = 1 1.56262e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8079 | 0.8079 | 0.8079 | 0.0 | 84.68 Neigh | 0.040658 | 0.040658 | 0.040658 | 0.0 | 4.26 Comm | 0.027395 | 0.027395 | 0.027395 | 0.0 | 2.87 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.08 Other | | 0.07719 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24821 ave 24821 max 24821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24821 Ave neighs/atom = 213.974 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489457 -514.9279 -514.9279 186.54123 -47.571522 99.90521 507.28999 -514.9279 0 489500 -514.92872 -514.92872 -4.591788 -1.1735941 -9.9362045 -2.6655655 -514.92872 0 489600 -514.92877 -514.92877 -1.0879956 -0.59036256 -0.56300225 -2.1106221 -514.92877 0 489700 -514.92877 -514.92877 -0.43520905 -0.60195514 0.57091555 -1.2745876 -514.92877 0 489800 -514.92877 -514.92877 -0.26010708 -0.27296433 0.062577051 -0.56993395 -514.92877 0 489900 -514.92877 -514.92877 0.017949154 0.21693952 -0.12751107 -0.035580984 -514.92877 0 490000 -514.92877 -514.92877 -0.0073333825 -0.007718735 -0.0060408105 -0.008240602 -514.92877 0 490068 -514.92877 -514.92877 -2.837664e-06 2.5111898e-05 -1.561524e-05 -1.800965e-05 -514.92877 0 Loop time of 0.733654 on 1 procs for 611 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 = -514.927903382 -514.928773604 -514.928773604 Force two-norm initial, final = 0.42422 3.36192e-08 Force max component initial, final = 0.401074 1.9858e-08 Final line search alpha, max atom move = 1 1.9858e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62336 | 0.62336 | 0.62336 | 0.0 | 84.97 Neigh | 0.028677 | 0.028677 | 0.028677 | 0.0 | 3.91 Comm | 0.021544 | 0.021544 | 0.021544 | 0.0 | 2.94 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.09 Other | | 0.05932 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24814 ave 24814 max 24814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24814 Ave neighs/atom = 213.914 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 : 490068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490068 -514.89541 -514.89541 135.71381 -9.3418792 53.370043 363.11326 -514.89541 0 490100 -514.89573 -514.89573 2.674473 -5.4889262 9.7294541 3.7828912 -514.89573 0 490200 -514.89578 -514.89578 7.7668496 5.5234143 5.2158867 12.561248 -514.89578 0 490300 -514.89578 -514.89578 0.12047842 0.30241844 0.011103566 0.047913271 -514.89578 0 490400 -514.89578 -514.89578 0.056447781 0.027726664 0.049340299 0.09227638 -514.89578 0 490500 -514.89578 -514.89578 -0.00031362239 0.0025757809 -0.0020016623 -0.0015149858 -514.89578 0 490565 -514.89578 -514.89578 0.00093641712 0.0033420988 -0.0009190931 0.00038624565 -514.89578 0 Loop time of 0.584465 on 1 procs for 497 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.895410022 -514.895780662 -514.895780662 Force two-norm initial, final = 0.297021 2.77202e-06 Force max component initial, final = 0.287142 2.64321e-06 Final line search alpha, max atom move = 1 2.64321e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49269 | 0.49269 | 0.49269 | 0.0 | 84.30 Neigh | 0.026629 | 0.026629 | 0.026629 | 0.0 | 4.56 Comm | 0.01734 | 0.01734 | 0.01734 | 0.0 | 2.97 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.08 Other | | 0.04723 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 49 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490565 -514.89028 -514.89028 71.591852 12.121225 8.4188287 194.2355 -514.89028 0 490600 -514.89035 -514.89035 1.7108903 1.7354116 2.4659995 0.93125991 -514.89035 0 490700 -514.89035 -514.89035 0.24009101 -0.051613527 0.1489674 0.62291914 -514.89035 0 490800 -514.89035 -514.89035 0.074949208 0.059062322 0.063657131 0.10212817 -514.89035 0 490869 -514.89035 -514.89035 0.050539278 0.065972456 0.027809529 0.057835848 -514.89035 0 Loop time of 0.351398 on 1 procs for 304 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 = -514.890283253 -514.890354264 -514.890354264 Force two-norm initial, final = 0.15563 7.37792e-05 Force max component initial, final = 0.153619 5.218e-05 Final line search alpha, max atom move = 1 5.218e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30315 | 0.30315 | 0.30315 | 0.0 | 86.27 Neigh | 0.0093727 | 0.0093727 | 0.0093727 | 0.0 | 2.67 Comm | 0.009738 | 0.009738 | 0.009738 | 0.0 | 2.77 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.08 Other | | 0.0288 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24799 ave 24799 max 24799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24799 Ave neighs/atom = 213.784 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 : 490869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490869 -514.91217 -514.91217 0.48266642 25.478719 -35.202391 11.17167 -514.91217 0 490900 -514.91224 -514.91224 6.4152552 9.5472176 12.844863 -3.1463153 -514.91224 0 491000 -514.91224 -514.91224 -0.098509165 2.7481397 0.041777865 -3.0854451 -514.91224 0 491100 -514.91224 -514.91224 0.14083444 -0.74438814 0.24194467 0.9249468 -514.91224 0 491200 -514.91224 -514.91224 -0.4892208 -0.27547946 -0.60031884 -0.5918641 -514.91224 0 491300 -514.91224 -514.91224 -0.026168965 0.12757389 -0.18923467 -0.016846123 -514.91224 0 491400 -514.91224 -514.91224 -0.0035233255 -0.0032376862 -0.0055468287 -0.0017854616 -514.91224 0 491500 -514.91224 -514.91224 -0.00038294548 0.0036966055 -0.0012634058 -0.0035820361 -514.91224 0 491600 -514.91224 -514.91224 2.6761346e-05 4.1867476e-05 1.1997301e-05 2.641926e-05 -514.91224 0 491678 -514.91224 -514.91224 -1.5272117e-08 2.7942831e-07 -2.4676785e-07 -7.8476818e-08 -514.91224 0 Loop time of 0.920424 on 1 procs for 809 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.912169769 -514.912241336 -514.912241336 Force two-norm initial, final = 0.0572727 3.6558e-10 Force max component initial, final = 0.0278429 2.21007e-10 Final line search alpha, max atom move = 1 2.21007e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80982 | 0.80982 | 0.80982 | 0.0 | 87.98 Neigh | 0.0068297 | 0.0068297 | 0.0068297 | 0.0 | 0.74 Comm | 0.025519 | 0.025519 | 0.025519 | 0.0 | 2.77 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.09 Other | | 0.0773 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24779 ave 24779 max 24779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24779 Ave neighs/atom = 213.612 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 : 491678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491678 -514.96002 -514.96002 -69.956389 40.986451 -78.535732 -172.31989 -514.96002 0 491700 -514.96036 -514.96036 -48.264632 19.031991 -67.112019 -96.713867 -514.96036 0 491800 -514.9604 -514.9604 -0.5967497 -3.4060415 -2.0916065 3.7073988 -514.9604 0 491900 -514.9604 -514.9604 -1.3484448 -2.6597318 -3.2445822 1.8589796 -514.9604 0 492000 -514.9604 -514.9604 0.55816474 0.027400875 0.41638177 1.2307116 -514.9604 0 492100 -514.9604 -514.9604 -0.0057969024 -0.036209198 0.015665364 0.0031531269 -514.9604 0 492200 -514.9604 -514.9604 -0.0060555729 -0.036901975 0.022919379 -0.0041841233 -514.9604 0 492248 -514.9604 -514.9604 -0.0017158185 -0.0026239798 -0.0011227567 -0.0014007189 -514.9604 0 Loop time of 0.680099 on 1 procs for 570 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 = -514.96002423 -514.960397537 -514.960397537 Force two-norm initial, final = 0.177618 4.18538e-06 Force max component initial, final = 0.136292 2.07516e-06 Final line search alpha, max atom move = 1 2.07516e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57515 | 0.57515 | 0.57515 | 0.0 | 84.57 Neigh | 0.02698 | 0.02698 | 0.02698 | 0.0 | 3.97 Comm | 0.019774 | 0.019774 | 0.019774 | 0.0 | 2.91 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.08 Other | | 0.05752 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492248 -515.03175 -515.03175 -125.73945 78.938308 -120.39482 -335.76182 -515.03175 0 492300 -515.03257 -515.03257 4.8996279 11.812776 9.6635796 -6.7774722 -515.03257 0 492400 -515.03261 -515.03261 -4.3029422 -0.072587522 -8.5921436 -4.2440954 -515.03261 0 492500 -515.03261 -515.03261 -0.90401505 -1.9555435 0.81646348 -1.5729652 -515.03261 0 492600 -515.03261 -515.03261 -0.9126357 -0.74230975 -1.2097271 -0.78587025 -515.03261 0 492700 -515.03261 -515.03261 -0.055816347 -0.064689982 -0.20504207 0.10228301 -515.03261 0 492800 -515.03261 -515.03261 -0.481737 -0.40415617 -0.35036255 -0.69069228 -515.03261 0 492900 -515.03261 -515.03261 -0.052416502 -0.047633352 -0.053960002 -0.055656151 -515.03261 0 493000 -515.03261 -515.03261 0.0022067353 -0.027402503 0.037043059 -0.0030203499 -515.03261 0 493100 -515.03261 -515.03261 0.0001367109 8.2936517e-05 0.00035024025 -2.3044081e-05 -515.03261 0 493192 -515.03261 -515.03261 -1.0571317e-07 -4.4253975e-07 1.0355573e-07 2.1844513e-08 -515.03261 0 Loop time of 1.08331 on 1 procs for 944 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 = -515.031751044 -515.032607195 -515.032607195 Force two-norm initial, final = 0.316378 5.5967e-10 Force max component initial, final = 0.265536 3.49919e-10 Final line search alpha, max atom move = 1 3.49919e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93129 | 0.93129 | 0.93129 | 0.0 | 85.97 Neigh | 0.028822 | 0.028822 | 0.028822 | 0.0 | 2.66 Comm | 0.031392 | 0.031392 | 0.031392 | 0.0 | 2.90 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.08 Other | | 0.09071 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24803 ave 24803 max 24803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24803 Ave neighs/atom = 213.819 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 : 493192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493192 -515.12379 -515.12379 -154.55203 155.16491 -158.24344 -460.57756 -515.12379 0 493200 -515.12467 -515.12467 -87.824593 -167.34613 49.42255 -145.5502 -515.12467 0 493300 -515.12511 -515.12511 -3.2956658 -6.9774161 -11.458405 8.5488236 -515.12511 0 493400 -515.12511 -515.12511 -0.91654912 -0.73974569 -0.7144766 -1.2954251 -515.12511 0 493500 -515.12511 -515.12511 -0.34288135 -1.085342 -0.11946215 0.17616008 -515.12511 0 493600 -515.12511 -515.12511 -0.21305363 -0.18886203 -0.16160298 -0.28869587 -515.12511 0 493700 -515.12511 -515.12511 0.00084268107 0.0046436942 -0.0099422549 0.007826604 -515.12511 0 493800 -515.12511 -515.12511 0.00071103708 -0.004160519 0.00073871241 0.0055549178 -515.12511 0 493900 -515.12511 -515.12511 -1.3966704e-05 0.00011453146 7.0925787e-05 -0.00022735735 -515.12511 0 494000 -515.12511 -515.12511 -4.7748658e-08 5.6086528e-08 -1.4361278e-07 -5.5719726e-08 -515.12511 0 494100 -515.12511 -515.12511 2.9631399e-08 1.0587122e-08 2.2406324e-08 5.5900752e-08 -515.12511 0 Loop time of 1.03381 on 1 procs for 908 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 = -515.123791378 -515.125111959 -515.125111959 Force two-norm initial, final = 0.433607 5.02893e-11 Force max component initial, final = 0.364188 4.42028e-11 Final line search alpha, max atom move = 1 4.42028e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89086 | 0.89086 | 0.89086 | 0.0 | 86.17 Neigh | 0.026443 | 0.026443 | 0.026443 | 0.0 | 2.56 Comm | 0.029412 | 0.029412 | 0.029412 | 0.0 | 2.85 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.08 Other | | 0.08606 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24836 ave 24836 max 24836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24836 Ave neighs/atom = 214.103 Neighbor list builds = 49 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494100 -515.23062 -515.23062 -160.56246 250.52882 -190.28426 -541.93192 -515.23062 0 494200 -515.2322 -515.2322 -23.747684 -60.052643 -17.469302 6.2788921 -515.2322 0 494300 -515.23223 -515.23223 -2.4869028 1.2557327 -6.4359512 -2.2804901 -515.23223 0 494400 -515.23224 -515.23224 -0.58755813 -0.55466022 -0.0481193 -1.1598949 -515.23224 0 494500 -515.23224 -515.23224 -0.084120241 0.10324376 -0.078504613 -0.27709987 -515.23224 0 494600 -515.23224 -515.23224 0.00012125516 -0.0010859471 0.0001713189 0.0012783937 -515.23224 0 494700 -515.23224 -515.23224 5.8938226e-07 -7.519748e-07 1.4321061e-06 1.0880155e-06 -515.23224 0 494800 -515.23224 -515.23224 8.7163636e-09 -1.3285619e-07 1.7735316e-07 -1.8347876e-08 -515.23224 0 494864 -515.23224 -515.23224 -1.5990945e-07 -4.8270418e-07 -3.1783928e-07 3.2081512e-07 -515.23224 0 Loop time of 0.936244 on 1 procs for 764 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 = -515.230619387 -515.232236146 -515.232236146 Force two-norm initial, final = 0.524544 5.24405e-10 Force max component initial, final = 0.428435 3.81495e-10 Final line search alpha, max atom move = 1 3.81495e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76663 | 0.76663 | 0.76663 | 0.0 | 81.88 Neigh | 0.065313 | 0.065313 | 0.065313 | 0.0 | 6.98 Comm | 0.028452 | 0.028452 | 0.028452 | 0.0 | 3.04 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.08 Other | | 0.07496 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24881 ave 24881 max 24881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24881 Ave neighs/atom = 214.491 Neighbor list builds = 122 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494864 -515.34455 -515.34455 -150.65692 341.17922 -214.34654 -578.80344 -515.34455 0 494900 -515.34608 -515.34608 -56.322187 2.4055716 -49.304843 -122.06729 -515.34608 0 495000 -515.34622 -515.34622 1.5959269 -6.6489704 2.3250018 9.1117491 -515.34622 0 495100 -515.34622 -515.34622 0.38705878 0.54320098 1.7572339 -1.1392585 -515.34622 0 495200 -515.34622 -515.34622 -0.18978644 1.0063629 -0.92140356 -0.65431868 -515.34622 0 495300 -515.34622 -515.34622 0.048264109 0.050955158 0.07981675 0.014020419 -515.34622 0 495400 -515.34622 -515.34622 0.0029614502 0.013115549 0.0033094783 -0.0075406768 -515.34622 0 495500 -515.34622 -515.34622 6.3972434e-06 0.0010158354 -0.0027302936 0.0017336499 -515.34622 0 495600 -515.34622 -515.34622 -2.840923e-08 -6.3050863e-06 -1.1619456e-06 7.3818043e-06 -515.34622 0 495700 -515.34622 -515.34622 1.0580296e-08 1.1843348e-07 -7.7029965e-08 -9.6626264e-09 -515.34622 0 495729 -515.34622 -515.34622 -4.1181736e-09 -6.6513725e-10 -1.1007209e-08 -6.8217495e-10 -515.34622 0 Loop time of 1.06416 on 1 procs for 865 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 = -515.344547612 -515.346217703 -515.346217703 Force two-norm initial, final = 0.583995 9.83829e-12 Force max component initial, final = 0.457496 8.6995e-12 Final line search alpha, max atom move = 1 8.6995e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89088 | 0.89088 | 0.89088 | 0.0 | 83.72 Neigh | 0.051709 | 0.051709 | 0.051709 | 0.0 | 4.86 Comm | 0.031404 | 0.031404 | 0.031404 | 0.0 | 2.95 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.09 Other | | 0.08903 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495729 -515.45609 -515.45609 -127.16813 411.45212 -227.04063 -565.91589 -515.45609 0 495800 -515.45752 -515.45752 -8.2857684 -24.892863 -41.795265 41.830822 -515.45752 0 495900 -515.45756 -515.45756 -1.3208656 -1.259949 -1.7325154 -0.97013259 -515.45756 0 496000 -515.45756 -515.45756 0.34050312 0.39758775 0.24199827 0.38192334 -515.45756 0 496100 -515.45756 -515.45756 -0.57712549 -0.86529149 -0.94317752 0.077092537 -515.45756 0 496200 -515.45756 -515.45756 0.00051472245 0.00043417987 0.0007658435 0.00034414399 -515.45756 0 496300 -515.45756 -515.45756 2.1865059e-06 8.2819251e-06 5.1537787e-06 -6.876186e-06 -515.45756 0 496400 -515.45756 -515.45756 -4.8895408e-09 -1.3093461e-07 -2.9299042e-08 1.4556503e-07 -515.45756 0 496464 -515.45756 -515.45756 6.9097059e-10 1.1328724e-09 1.2725616e-09 -3.3252229e-10 -515.45756 0 Loop time of 0.852438 on 1 procs for 735 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.456091586 -515.45755612 -515.45755612 Force two-norm initial, final = 0.603355 3.39998e-12 Force max component initial, final = 0.44723 1.00564e-12 Final line search alpha, max atom move = 1 1.00564e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73165 | 0.73165 | 0.73165 | 0.0 | 85.83 Neigh | 0.023568 | 0.023568 | 0.023568 | 0.0 | 2.76 Comm | 0.02453 | 0.02453 | 0.02453 | 0.0 | 2.88 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.08 Other | | 0.07178 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24888 ave 24888 max 24888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24888 Ave neighs/atom = 214.552 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 : 496464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496464 -515.55469 -515.55469 -93.639049 446.19769 -225.6016 -501.51324 -515.55469 0 496500 -515.55564 -515.55564 -10.828834 -10.672342 -54.088853 32.274693 -515.55564 0 496600 -515.55574 -515.55574 3.6566823 20.546971 -13.478564 3.9016402 -515.55574 0 496700 -515.55575 -515.55575 -1.4296977 -5.0602293 4.5676624 -3.7965261 -515.55575 0 496800 -515.55575 -515.55575 3.0757821 3.3962742 1.1360968 4.6949754 -515.55575 0 496900 -515.55575 -515.55575 0.086749474 0.3940559 -0.15968837 0.025880888 -515.55575 0 496946 -515.55575 -515.55575 0.0034065935 -0.0092544125 0.023287623 -0.0038134301 -515.55575 0 Loop time of 0.599998 on 1 procs for 482 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 = -515.554690871 -515.555753591 -515.555753591 Force two-norm initial, final = 0.575674 3.48201e-05 Force max component initial, final = 0.396275 1.84011e-05 Final line search alpha, max atom move = 1 1.84011e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47986 | 0.47986 | 0.47986 | 0.0 | 79.98 Neigh | 0.054574 | 0.054574 | 0.054574 | 0.0 | 9.10 Comm | 0.019219 | 0.019219 | 0.019219 | 0.0 | 3.20 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.08 Other | | 0.04579 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24887 ave 24887 max 24887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24887 Ave neighs/atom = 214.543 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496946 -515.62979 -515.62979 -55.191019 433.99337 -209.56426 -390.00217 -515.62979 0 497000 -515.63036 -515.63036 -1.1157343 -1.9462531 5.1982067 -6.5991567 -515.63036 0 497100 -515.63038 -515.63038 1.3476754 1.9471263 0.50939641 1.5865034 -515.63038 0 497200 -515.63038 -515.63038 -0.48073486 0.73368441 -0.83471563 -1.3411734 -515.63038 0 497300 -515.63038 -515.63038 -0.049910143 -0.04838352 -0.057731947 -0.043614962 -515.63038 0 497400 -515.63038 -515.63038 -0.00026126586 -0.00053591484 -0.00093438358 0.00068650084 -515.63038 0 497500 -515.63038 -515.63038 8.1196547e-06 9.1011844e-06 1.0416399e-05 4.8413802e-06 -515.63038 0 497600 -515.63038 -515.63038 2.7339994e-08 3.9683758e-07 1.2930442e-07 -4.4412201e-07 -515.63038 0 497648 -515.63038 -515.63038 -1.239553e-08 -1.1185442e-08 -1.3280547e-08 -1.2720602e-08 -515.63038 0 Loop time of 0.767908 on 1 procs for 702 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629785502 -515.630377009 -515.630377009 Force two-norm initial, final = 0.499322 2.40163e-11 Force max component initial, final = 0.342885 1.04931e-11 Final line search alpha, max atom move = 1 1.04931e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6633 | 0.6633 | 0.6633 | 0.0 | 86.38 Neigh | 0.018827 | 0.018827 | 0.018827 | 0.0 | 2.45 Comm | 0.02183 | 0.02183 | 0.02183 | 0.0 | 2.84 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.08 Other | | 0.06315 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24897 ave 24897 max 24897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24897 Ave neighs/atom = 214.629 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 : 497648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497648 -515.67207 -515.67207 -16.771214 370.38226 -180.3432 -240.3527 -515.67207 0 497700 -515.67225 -515.67225 -68.831209 -73.399273 -48.242019 -84.852335 -515.67225 0 497800 -515.67227 -515.67227 -0.33014108 -0.2025616 -0.038972758 -0.74888887 -515.67227 0 497900 -515.67227 -515.67227 -0.22953076 -0.35101163 -0.33057904 -0.0070016264 -515.67227 0 498000 -515.67227 -515.67227 -0.064454765 0.058217205 -0.16864154 -0.082939956 -515.67227 0 498100 -515.67227 -515.67227 0.00068830871 0.010242974 0.0088401434 -0.017018191 -515.67227 0 498200 -515.67227 -515.67227 4.7141483e-06 -4.2073149e-05 1.2042885e-05 4.4172709e-05 -515.67227 0 498300 -515.67227 -515.67227 7.0911329e-07 1.6394257e-05 5.3659512e-06 -1.9632869e-05 -515.67227 0 498400 -515.67227 -515.67227 -1.5750399e-07 -1.4762968e-07 -2.0123976e-07 -1.2364251e-07 -515.67227 0 498460 -515.67227 -515.67227 -2.1702059e-09 -8.8229494e-09 5.8919664e-09 -3.5796347e-09 -515.67227 0 Loop time of 0.87431 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 = -515.672067089 -515.672270054 -515.672270054 Force two-norm initial, final = 0.380098 1.21577e-11 Force max component initial, final = 0.292608 6.96875e-12 Final line search alpha, max atom move = 1 6.96875e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75591 | 0.75591 | 0.75591 | 0.0 | 86.46 Neigh | 0.020864 | 0.020864 | 0.020864 | 0.0 | 2.39 Comm | 0.02483 | 0.02483 | 0.02483 | 0.0 | 2.84 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.08 Other | | 0.07184 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24886 ave 24886 max 24886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24886 Ave neighs/atom = 214.534 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 : 498460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498460 -515.67472 -515.67472 15.846279 256.75835 -143.94882 -65.270695 -515.67472 0 498500 -515.67475 -515.67475 -6.8771574 -10.544203 -8.5542253 -1.5330436 -515.67475 0 498600 -515.67475 -515.67475 0.70153383 2.285789 0.91467433 -1.0958618 -515.67475 0 498700 -515.67475 -515.67475 0.69027313 0.32543896 1.3823307 0.36304967 -515.67475 0 498800 -515.67475 -515.67475 -0.062323572 -0.30685924 -0.28960947 0.409498 -515.67475 0 498900 -515.67475 -515.67475 -0.015486469 -0.035011303 -0.006253361 -0.0051947424 -515.67475 0 499000 -515.67475 -515.67475 -0.0001059487 -6.13657e-05 -0.0001279582 -0.00012852221 -515.67475 0 499100 -515.67475 -515.67475 -4.5678841e-08 -2.0124557e-07 -9.0609738e-08 1.5481878e-07 -515.67475 0 499139 -515.67475 -515.67475 1.1557647e-08 9.2504598e-09 1.5750164e-08 9.6723181e-09 -515.67475 0 Loop time of 0.717286 on 1 procs for 679 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 = -515.674715717 -515.67474904 -515.67474904 Force two-norm initial, final = 0.238916 1.75749e-11 Force max component initial, final = 0.202837 1.24436e-11 Final line search alpha, max atom move = 1 1.24436e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63242 | 0.63242 | 0.63242 | 0.0 | 88.17 Neigh | 0.0037107 | 0.0037107 | 0.0037107 | 0.0 | 0.52 Comm | 0.02007 | 0.02007 | 0.02007 | 0.0 | 2.80 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.08 Other | | 0.06035 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24884 ave 24884 max 24884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24884 Ave neighs/atom = 214.517 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 : 499139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499139 -515.63438 -515.63438 42.7899 108.47892 -104.07649 123.96727 -515.63438 0 499200 -515.63455 -515.63455 -0.39851472 -1.1767677 -0.39824704 0.37947063 -515.63455 0 499300 -515.63455 -515.63455 1.7413675 0.034277444 3.729041 1.4607841 -515.63455 0 499400 -515.63455 -515.63455 0.42265289 0.84934707 0.13035603 0.28825557 -515.63455 0 499500 -515.63455 -515.63455 -0.74929503 -2.1482806 -0.8459587 0.74635421 -515.63455 0 499600 -515.63455 -515.63455 -0.0067555483 -0.011893194 -0.0018355995 -0.0065378509 -515.63455 0 499700 -515.63455 -515.63455 -0.0020903107 -0.0040149531 -0.00032258679 -0.0019333921 -515.63455 0 499800 -515.63455 -515.63455 -3.2137162e-06 4.084845e-06 2.8328787e-05 -4.205478e-05 -515.63455 0 499900 -515.63455 -515.63455 -3.3094343e-06 -4.8618355e-06 -1.6099092e-06 -3.4565581e-06 -515.63455 0 499934 -515.63455 -515.63455 -3.0911184e-09 -9.8754121e-09 -5.4566588e-09 6.0587156e-09 -515.63455 0 Loop time of 0.841205 on 1 procs for 795 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 = -515.634378473 -515.634548436 -515.634548436 Force two-norm initial, final = 0.167928 1.52677e-11 Force max component initial, final = 0.0979337 7.80158e-12 Final line search alpha, max atom move = 1 7.80158e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74036 | 0.74036 | 0.74036 | 0.0 | 88.01 Neigh | 0.005923 | 0.005923 | 0.005923 | 0.0 | 0.70 Comm | 0.023681 | 0.023681 | 0.023681 | 0.0 | 2.82 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.08 Other | | 0.07037 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24880 ave 24880 max 24880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24880 Ave neighs/atom = 214.483 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 : 499934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499934 -515.55164 -515.55164 69.302104 -49.146433 -61.723034 318.77578 -515.55164 0 500000 -515.55227 -515.55227 -2.4371947 0.17764808 -2.8843823 -4.60485 -515.55227 0 500100 -515.55229 -515.55229 1.247463 0.78795595 -1.2737554 4.2281884 -515.55229 0 500200 -515.55229 -515.55229 0.46833811 1.8415758 0.020714355 -0.45727584 -515.55229 0 500300 -515.55229 -515.55229 -1.7081989 -2.4496672 -2.0982243 -0.57670528 -515.55229 0 500400 -515.55229 -515.55229 0.0078610945 0.01190703 0.007720429 0.0039558246 -515.55229 0 500500 -515.55229 -515.55229 0.0062613524 0.007034915 0.0051018437 0.0066472986 -515.55229 0 500512 -515.55229 -515.55229 0.0020291948 0.0011105888 0.0017949662 0.0031820293 -515.55229 0 Loop time of 0.638722 on 1 procs for 578 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 = -515.551639733 -515.552285767 -515.552285767 Force two-norm initial, final = 0.287155 3.02009e-06 Force max component initial, final = 0.251841 2.51373e-06 Final line search alpha, max atom move = 1 2.51373e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54181 | 0.54181 | 0.54181 | 0.0 | 84.83 Neigh | 0.026057 | 0.026057 | 0.026057 | 0.0 | 4.08 Comm | 0.018492 | 0.018492 | 0.018492 | 0.0 | 2.90 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.08 Other | | 0.05169 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24857 ave 24857 max 24857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24857 Ave neighs/atom = 214.284 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 : 500512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500512 -515.43104 -515.43104 98.960922 -191.09074 -19.422554 507.39606 -515.43104 0 500600 -515.43246 -515.43246 3.4820674 4.6879514 1.473435 4.2848157 -515.43246 0 500700 -515.43247 -515.43247 -1.8070498 -1.9395549 -2.6107258 -0.87086868 -515.43247 0 500800 -515.43247 -515.43247 0.147887 0.21683263 0.62840961 -0.40158123 -515.43247 0 500900 -515.43247 -515.43247 -0.24622455 -0.34415063 -0.35790544 -0.036617581 -515.43247 0 501000 -515.43247 -515.43247 0.0043363269 0.0040574398 0.0066783876 0.0022731533 -515.43247 0 501100 -515.43247 -515.43247 8.5196919e-06 6.8981231e-06 9.1429409e-06 9.5180116e-06 -515.43247 0 501200 -515.43247 -515.43247 1.2025486e-08 2.1570068e-08 -6.1124411e-09 2.0618831e-08 -515.43247 0 501300 -515.43247 -515.43247 1.2423611e-08 3.5040601e-09 9.9570681e-09 2.3809706e-08 -515.43247 0 501319 -515.43247 -515.43247 -5.649246e-08 -7.0249854e-09 -6.4801896e-08 -9.7650499e-08 -515.43247 0 Loop time of 0.882244 on 1 procs for 807 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.431035304 -515.432465729 -515.432465729 Force two-norm initial, final = 0.463332 9.36577e-11 Force max component initial, final = 0.400886 7.71445e-11 Final line search alpha, max atom move = 1 7.71445e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76693 | 0.76693 | 0.76693 | 0.0 | 86.93 Neigh | 0.014892 | 0.014892 | 0.014892 | 0.0 | 1.69 Comm | 0.025035 | 0.025035 | 0.025035 | 0.0 | 2.84 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.09 Other | | 0.07444 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24837 ave 24837 max 24837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24837 Ave neighs/atom = 214.112 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 : 501319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501319 -515.28057 -515.28057 133.17257 -296.21843 19.527949 676.20819 -515.28057 0 501400 -515.28296 -515.28296 9.4720103 36.569279 17.985039 -26.138286 -515.28296 0 501500 -515.28299 -515.28299 -6.2119938 -6.9063352 -8.2271611 -3.5024852 -515.28299 0 501600 -515.28299 -515.28299 -0.72230646 -1.1330731 0.63299834 -1.6668446 -515.28299 0 501700 -515.28299 -515.28299 0.11742041 -0.077024669 0.04148246 0.38780343 -515.28299 0 501800 -515.28299 -515.28299 0.0095207804 0.066961763 -0.081567579 0.043168157 -515.28299 0 501900 -515.28299 -515.28299 0.008588807 0.0087711995 0.0073748907 0.0096203308 -515.28299 0 501918 -515.28299 -515.28299 0.001482885 6.9656591e-06 0.0051125547 -0.0006708654 -515.28299 0 Loop time of 0.752007 on 1 procs for 599 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 = -515.280570514 -515.282992656 -515.282992656 Force two-norm initial, final = 0.624212 6.86217e-06 Force max component initial, final = 0.534326 4.04027e-06 Final line search alpha, max atom move = 1 4.04027e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6056 | 0.6056 | 0.6056 | 0.0 | 80.53 Neigh | 0.056939 | 0.056939 | 0.056939 | 0.0 | 7.57 Comm | 0.023042 | 0.023042 | 0.023042 | 0.0 | 3.06 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.08 Other | | 0.06571 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24861 ave 24861 max 24861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24861 Ave neighs/atom = 214.319 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501918 -515.11084 -515.11084 175.09273 -346.67715 53.435622 818.51972 -515.11084 0 502000 -515.11429 -515.11429 -7.1927752 -9.2158583 -4.6491416 -7.7133256 -515.11429 0 502100 -515.11433 -515.11433 -3.439341 -2.8994446 -3.941838 -3.4767405 -515.11433 0 502200 -515.11433 -515.11433 -1.9748559 -1.5218164 -2.8703022 -1.532449 -515.11433 0 502300 -515.11433 -515.11433 -0.44740481 -0.53478279 -0.47768397 -0.32974766 -515.11433 0 502400 -515.11433 -515.11433 -0.17031837 -0.26964958 -0.129057 -0.11224853 -515.11433 0 502500 -515.11433 -515.11433 -0.022200434 -0.033796176 -0.020115664 -0.012689461 -515.11433 0 502600 -515.11433 -515.11433 -0.0036239658 -0.0059589865 -0.0040055328 -0.00090737807 -515.11433 0 502700 -515.11433 -515.11433 9.8103768e-07 -8.3155277e-05 6.9613382e-05 1.6485008e-05 -515.11433 0 502800 -515.11433 -515.11433 -1.6046736e-09 1.9569144e-09 -1.6413341e-09 -5.1296012e-09 -515.11433 0 502826 -515.11433 -515.11433 -5.1930028e-09 -2.0131919e-09 -8.2390987e-10 -1.2741907e-08 -515.11433 0 Loop time of 1.09112 on 1 procs for 908 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.110839828 -515.114330266 -515.114330266 Force two-norm initial, final = 0.749364 1.96247e-11 Force max component initial, final = 0.64689 1.00689e-11 Final line search alpha, max atom move = 1 1.00689e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92706 | 0.92706 | 0.92706 | 0.0 | 84.96 Neigh | 0.041945 | 0.041945 | 0.041945 | 0.0 | 3.84 Comm | 0.031705 | 0.031705 | 0.031705 | 0.0 | 2.91 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.08 Other | | 0.08936 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24862 ave 24862 max 24862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24862 Ave neighs/atom = 214.328 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502826 -515.0382 -515.0382 151.87056 60.69072 -118.29714 513.2181 -515.0382 0 502900 -515.03916 -515.03916 10.102679 -19.754415 12.015948 38.046506 -515.03916 0 503000 -515.03918 -515.03918 0.38287557 -0.80405233 0.65874963 1.2939294 -515.03918 0 503057 -515.03918 -515.03918 0.0074301356 0.0076303547 0.0094960217 0.0051640306 -515.03918 0 Loop time of 0.276813 on 1 procs for 231 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.038196092 -515.039175837 -515.039175837 Force two-norm initial, final = 0.436237 2.29061e-05 Force max component initial, final = 0.405704 7.50831e-06 Final line search alpha, max atom move = 1 7.50831e-06 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21752 | 0.21752 | 0.21752 | 0.0 | 78.58 Neigh | 0.029285 | 0.029285 | 0.029285 | 0.0 | 10.58 Comm | 0.0089772 | 0.0089772 | 0.0089772 | 0.0 | 3.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.07 Other | | 0.02079 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24834 ave 24834 max 24834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24834 Ave neighs/atom = 214.086 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503057 -514.84984 -514.84984 267.53812 -291.4223 78.402901 1015.6338 -514.84984 0 503100 -514.855 -514.855 -7.7103546 -2.6304393 -2.7099038 -17.790721 -514.855 0 503200 -514.85528 -514.85528 -3.9026375 0.26428319 -28.034022 16.061827 -514.85528 0 503300 -514.85529 -514.85529 -1.8936903 -3.41215 3.7308156 -5.9997366 -514.85529 0 503400 -514.85529 -514.85529 2.1430107 1.8750498 3.394603 1.1593793 -514.85529 0 503500 -514.85529 -514.85529 -1.5117285 -1.4432019 -1.5647384 -1.5272451 -514.85529 0 503600 -514.85529 -514.85529 0.025409463 0.059496102 0.051447934 -0.034715648 -514.85529 0 503611 -514.85529 -514.85529 -0.056400093 -0.020259866 -0.07975313 -0.069187282 -514.85529 0 Loop time of 0.600865 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 = -514.8498403 -514.855290757 -514.855290757 Force two-norm initial, final = 0.891082 8.54358e-05 Force max component initial, final = 0.803007 6.30754e-05 Final line search alpha, max atom move = 1 6.30754e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50133 | 0.50133 | 0.50133 | 0.0 | 83.44 Neigh | 0.033837 | 0.033837 | 0.033837 | 0.0 | 5.63 Comm | 0.018073 | 0.018073 | 0.018073 | 0.0 | 3.01 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.08 Other | | 0.04702 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24820 ave 24820 max 24820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24820 Ave neighs/atom = 213.966 Neighbor list builds = 71 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 : 503611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503611 -514.67369 -514.67369 324.39452 -210.9987 100.84314 1083.3391 -514.67369 0 503700 -514.67993 -514.67993 18.327788 50.618648 -0.85501041 5.2197258 -514.67993 0 503800 -514.67996 -514.67996 1.8687275 -0.22957697 5.429247 0.40651243 -514.67996 0 503900 -514.67996 -514.67996 0.44958049 -0.80974139 1.7239618 0.43452103 -514.67996 0 504000 -514.67996 -514.67996 0.76443912 1.1676099 1.711747 -0.58603949 -514.67996 0 504100 -514.67996 -514.67996 0.019767551 0.013017667 0.025381128 0.020903859 -514.67996 0 504142 -514.67996 -514.67996 -0.0019976707 -0.0036675314 -0.0061585887 0.0038331081 -514.67996 0 Loop time of 0.594144 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 = -514.673686906 -514.679958738 -514.679958738 Force two-norm initial, final = 0.929796 6.86479e-06 Force max component initial, final = 0.856878 4.8732e-06 Final line search alpha, max atom move = 1 4.8732e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49433 | 0.49433 | 0.49433 | 0.0 | 83.20 Neigh | 0.034117 | 0.034117 | 0.034117 | 0.0 | 5.74 Comm | 0.017831 | 0.017831 | 0.017831 | 0.0 | 3.00 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.08 Other | | 0.04727 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24804 ave 24804 max 24804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24804 Ave neighs/atom = 213.828 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504142 -514.51743 -514.51743 361.79357 -105.30739 107.03681 1083.6513 -514.51743 0 504200 -514.52365 -514.52365 44.113264 47.627316 79.286114 5.4263635 -514.52365 0 504300 -514.52379 -514.52379 9.3070159 33.114401 -6.4623924 1.269039 -514.52379 0 504400 -514.52387 -514.52387 -8.1725925 -12.944005 4.588789 -16.162562 -514.52387 0 504500 -514.52387 -514.52387 -0.21027121 1.5584396 -1.7080357 -0.48121749 -514.52387 0 504600 -514.52387 -514.52387 -0.015412092 -0.018827915 -0.011035997 -0.016372365 -514.52387 0 504700 -514.52387 -514.52387 -0.0002475968 -0.00037738241 -0.00020255415 -0.00016285385 -514.52387 0 504784 -514.52387 -514.52387 -1.7950647e-05 -3.9783832e-05 -1.2650715e-05 -1.4173929e-06 -514.52387 0 Loop time of 0.791708 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 = -514.517428612 -514.523870746 -514.523870746 Force two-norm initial, final = 0.915621 4.40914e-08 Force max component initial, final = 0.857554 3.15033e-08 Final line search alpha, max atom move = 1 3.15033e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61993 | 0.61993 | 0.61993 | 0.0 | 78.30 Neigh | 0.085711 | 0.085711 | 0.085711 | 0.0 | 10.83 Comm | 0.025448 | 0.025448 | 0.025448 | 0.0 | 3.21 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.08 Other | | 0.05986 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24792 ave 24792 max 24792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24792 Ave neighs/atom = 213.724 Neighbor list builds = 171 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504784 -514.38858 -514.38858 368.64413 -1.7845236 97.066389 1010.6505 -514.38858 0 504800 -514.39276 -514.39276 -6.9298854 -248.64594 82.216553 145.63973 -514.39276 0 504900 -514.39432 -514.39432 9.3809112 43.361593 23.306845 -38.525704 -514.39432 0 505000 -514.39438 -514.39438 -1.5811638 13.666868 -12.005587 -6.4047719 -514.39438 0 505100 -514.39438 -514.39438 -1.3798302 -0.90260278 1.3677531 -4.604641 -514.39438 0 505200 -514.39438 -514.39438 0.95396337 1.8433692 -0.08492529 1.1034462 -514.39438 0 505300 -514.39438 -514.39438 0.089697081 0.09919095 0.12004988 0.049850414 -514.39438 0 505400 -514.39438 -514.39438 0.00051218718 0.00047381038 0.00064128052 0.00042147062 -514.39438 0 505500 -514.39438 -514.39438 -5.0108013e-07 -4.1149659e-05 3.6137648e-05 3.5087713e-06 -514.39438 0 505600 -514.39438 -514.39438 4.9278686e-09 1.4759385e-08 1.1315693e-08 -1.1291472e-08 -514.39438 0 505661 -514.39438 -514.39438 -7.8772516e-09 -4.7116438e-09 6.1163175e-09 -2.5036429e-08 -514.39438 0 Loop time of 1.0416 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.388576526 -514.394378671 -514.394378671 Force two-norm initial, final = 0.847544 2.22848e-11 Force max component initial, final = 0.800251 1.98252e-11 Final line search alpha, max atom move = 1 1.98252e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86381 | 0.86381 | 0.86381 | 0.0 | 82.93 Neigh | 0.061163 | 0.061163 | 0.061163 | 0.0 | 5.87 Comm | 0.031182 | 0.031182 | 0.031182 | 0.0 | 2.99 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.08 Other | | 0.0844 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24780 ave 24780 max 24780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24780 Ave neighs/atom = 213.621 Neighbor list builds = 128 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505661 -514.29057 -514.29057 340.38323 76.492427 75.880675 868.7766 -514.29057 0 505700 -514.2946 -514.2946 -0.032633184 28.841434 4.1333523 -33.072686 -514.2946 0 505800 -514.29501 -514.29501 -3.0342637 -3.5835258 -3.9122027 -1.6070626 -514.29501 0 505900 -514.29501 -514.29501 0.21277257 -0.13945737 0.65243385 0.12534124 -514.29501 0 506000 -514.29501 -514.29501 0.43708352 0.66845962 0.85993817 -0.21714723 -514.29501 0 506100 -514.29501 -514.29501 -0.0021534069 -0.0027885467 -0.0012741414 -0.0023975326 -514.29501 0 506138 -514.29501 -514.29501 7.2929138e-05 0.00034248009 -0.00017926996 5.5577291e-05 -514.29501 0 Loop time of 0.534332 on 1 procs for 477 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 = -514.290567551 -514.295008682 -514.295008682 Force two-norm initial, final = 0.728668 5.72114e-07 Force max component initial, final = 0.688336 2.71493e-07 Final line search alpha, max atom move = 1 2.71493e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43998 | 0.43998 | 0.43998 | 0.0 | 82.34 Neigh | 0.037655 | 0.037655 | 0.037655 | 0.0 | 7.05 Comm | 0.01596 | 0.01596 | 0.01596 | 0.0 | 2.99 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.07 Other | | 0.04022 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24776 ave 24776 max 24776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24776 Ave neighs/atom = 213.586 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506138 -514.22342 -514.22342 276.40526 109.69743 50.705701 668.81265 -514.22342 0 506200 -514.22591 -514.22591 -7.3348732 -12.66979 -33.337175 24.002345 -514.22591 0 506300 -514.22612 -514.22612 1.784211 -3.9050339 1.2585391 7.9991279 -514.22612 0 506400 -514.22612 -514.22612 -1.3176534 1.1740402 0.13626703 -5.2632675 -514.22612 0 506500 -514.22612 -514.22612 -0.035789566 -0.011089244 -0.37629459 0.28001513 -514.22612 0 506600 -514.22612 -514.22612 -0.062209466 -0.057841122 -0.076449188 -0.052338088 -514.22612 0 506655 -514.22612 -514.22612 0.0018849662 -0.012830671 0.01598611 0.0024994599 -514.22612 0 Loop time of 0.606428 on 1 procs for 517 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 = -514.22341791 -514.226124804 -514.226124804 Force two-norm initial, final = 0.563952 1.71418e-05 Force max component initial, final = 0.530214 1.26795e-05 Final line search alpha, max atom move = 1 1.26795e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50154 | 0.50154 | 0.50154 | 0.0 | 82.70 Neigh | 0.039016 | 0.039016 | 0.039016 | 0.0 | 6.43 Comm | 0.01798 | 0.01798 | 0.01798 | 0.0 | 2.96 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.08 Other | | 0.04731 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24764 ave 24764 max 24764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24764 Ave neighs/atom = 213.483 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506655 -514.18537 -514.18537 184.96777 98.976395 27.484869 428.44204 -514.18537 0 506700 -514.18636 -514.18636 -1.6817317 4.9645269 5.7477042 -15.757426 -514.18636 0 506800 -514.18648 -514.18648 8.4170507 4.4341771 16.260896 4.556079 -514.18648 0 506900 -514.18649 -514.18649 4.0233341 8.2641793 5.2014793 -1.3956562 -514.18649 0 507000 -514.18649 -514.18649 -4.4135423 -5.2748657 -6.3616568 -1.6041043 -514.18649 0 507100 -514.18649 -514.18649 -0.012661752 0.069639329 -0.028541209 -0.079083376 -514.18649 0 507200 -514.18649 -514.18649 0.0063696246 -0.062020734 0.037722311 0.043407296 -514.18649 0 507277 -514.18649 -514.18649 -0.00032055687 0.0041910815 -0.0007151868 -0.0044375653 -514.18649 0 Loop time of 0.707614 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 = -514.185367655 -514.18649112 -514.18649112 Force two-norm initial, final = 0.36428 4.88875e-06 Force max component initial, final = 0.339821 3.51985e-06 Final line search alpha, max atom move = 1 3.51985e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59355 | 0.59355 | 0.59355 | 0.0 | 83.88 Neigh | 0.035814 | 0.035814 | 0.035814 | 0.0 | 5.06 Comm | 0.02072 | 0.02072 | 0.02072 | 0.0 | 2.93 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.08 Other | | 0.05682 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24739 ave 24739 max 24739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24739 Ave neighs/atom = 213.267 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507277 -514.17448 -514.17448 71.363971 47.349538 3.5140012 163.22837 -514.17448 0 507300 -514.17461 -514.17461 -9.4339309 -8.8244978 -5.1255001 -14.351795 -514.17461 0 507400 -514.17464 -514.17464 4.5603652 6.5535589 0.49990267 6.627634 -514.17464 0 507500 -514.17464 -514.17464 3.0720718 1.108428 1.9139307 6.1938568 -514.17464 0 507600 -514.17465 -514.17465 2.0717787 1.783873 1.5353241 2.896139 -514.17465 0 507700 -514.17465 -514.17465 1.7028989 3.4582216 -0.57967959 2.2301546 -514.17465 0 507800 -514.17465 -514.17465 0.51185933 0.46137105 3.01961 -1.9454031 -514.17465 0 507900 -514.17465 -514.17465 0.28781526 0.63969985 0.26274406 -0.038998133 -514.17465 0 508000 -514.17465 -514.17465 -0.11104687 -0.38578825 0.093589212 -0.040941568 -514.17465 0 508100 -514.17465 -514.17465 -0.00045731977 -0.00050165926 0.00023430666 -0.0011046067 -514.17465 0 508124 -514.17465 -514.17465 -0.0016286414 -0.0023078491 -0.00069409894 -0.0018839761 -514.17465 0 Loop time of 0.938273 on 1 procs for 847 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 = -514.174476641 -514.174647102 -514.174647102 Force two-norm initial, final = 0.140091 2.82493e-06 Force max component initial, final = 0.129507 1.83124e-06 Final line search alpha, max atom move = 1 1.83124e-06 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81798 | 0.81798 | 0.81798 | 0.0 | 87.18 Neigh | 0.015627 | 0.015627 | 0.015627 | 0.0 | 1.67 Comm | 0.026063 | 0.026063 | 0.026063 | 0.0 | 2.78 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.08 Other | | 0.07761 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24735 ave 24735 max 24735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24735 Ave neighs/atom = 213.233 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 : 508124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508124 -514.18969 -514.18969 -51.434455 -24.513896 -21.263709 -108.52576 -514.18969 0 508200 -514.18983 -514.18983 12.379068 10.143997 14.463407 12.529799 -514.18983 0 508300 -514.18984 -514.18984 -2.3820816 0.18800845 7.1111531 -14.445406 -514.18984 0 508400 -514.18984 -514.18984 -0.10922924 0.018238133 -0.069209127 -0.27671674 -514.18984 0 508500 -514.18984 -514.18984 -0.037047735 -0.1140863 0.083576933 -0.080633841 -514.18984 0 508600 -514.18984 -514.18984 5.5486271e-05 -4.9059098e-06 7.6971102e-05 9.439362e-05 -514.18984 0 508700 -514.18984 -514.18984 -1.7905592e-05 -1.0580996e-05 -2.2322578e-05 -2.0813201e-05 -514.18984 0 508752 -514.18984 -514.18984 -6.3616971e-09 -2.4270476e-08 -4.6087774e-09 9.7941618e-09 -514.18984 0 Loop time of 0.722876 on 1 procs for 628 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.189687657 -514.189836303 -514.189836303 Force two-norm initial, final = 0.098895 1.31748e-10 Force max component initial, final = 0.0861158 2.80889e-11 Final line search alpha, max atom move = 1 2.80889e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61626 | 0.61626 | 0.61626 | 0.0 | 85.25 Neigh | 0.026627 | 0.026627 | 0.026627 | 0.0 | 3.68 Comm | 0.02072 | 0.02072 | 0.02072 | 0.0 | 2.87 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.08 Other | | 0.05858 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24715 ave 24715 max 24715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24715 Ave neighs/atom = 213.06 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508752 -514.23136 -514.23136 -166.11067 -85.245083 -44.249654 -368.83728 -514.23136 0 508800 -514.2323 -514.2323 19.395458 26.933817 21.39779 9.8547672 -514.2323 0 508900 -514.2324 -514.2324 5.0159732 7.7122553 6.5617577 0.77390673 -514.2324 0 509000 -514.2324 -514.2324 -1.9867171 -1.9861702 -7.2059141 3.2319331 -514.2324 0 509100 -514.2324 -514.2324 -0.45518779 -1.9293311 0.7374568 -0.1736891 -514.2324 0 509200 -514.2324 -514.2324 -0.01401803 0.14384909 -0.43366048 0.2477573 -514.2324 0 509300 -514.2324 -514.2324 0.019603623 0.017044646 0.012765411 0.029000812 -514.2324 0 509400 -514.2324 -514.2324 -0.0031965398 -0.0019921809 -0.0035119439 -0.0040854945 -514.2324 0 509467 -514.2324 -514.2324 -4.6880724e-06 -0.0013426765 0.0010131118 0.00031550043 -514.2324 0 Loop time of 0.79336 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 = -514.231362836 -514.23239896 -514.23239896 Force two-norm initial, final = 0.320113 1.79091e-06 Force max component initial, final = 0.292646 1.06506e-06 Final line search alpha, max atom move = 1 1.06506e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67625 | 0.67625 | 0.67625 | 0.0 | 85.24 Neigh | 0.031534 | 0.031534 | 0.031534 | 0.0 | 3.97 Comm | 0.022582 | 0.022582 | 0.022582 | 0.0 | 2.85 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.08 Other | | 0.06222 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24723 ave 24723 max 24723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24723 Ave neighs/atom = 213.129 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509467 -514.30086 -514.30086 -263.77477 -114.23086 -65.672999 -611.42046 -514.30086 0 509500 -514.30293 -514.30293 -36.257259 -147.38665 -84.778633 123.3935 -514.30293 0 509600 -514.30342 -514.30342 -13.481441 -14.411596 -20.036381 -5.9963456 -514.30342 0 509700 -514.30342 -514.30342 2.7476257 1.9769328 5.6040311 0.66191303 -514.30342 0 509800 -514.30342 -514.30342 -2.4627794 -3.2304747 -1.4426713 -2.7151921 -514.30342 0 509900 -514.30342 -514.30342 0.0017326599 0.019028318 -0.01336035 -0.00046998853 -514.30342 0 509914 -514.30342 -514.30342 -0.037160817 -0.050100722 -0.040377768 -0.021003962 -514.30342 0 Loop time of 0.589341 on 1 procs for 447 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 = -514.300856115 -514.303424512 -514.303424512 Force two-norm initial, final = 0.523289 5.40025e-05 Force max component initial, final = 0.484975 3.97242e-05 Final line search alpha, max atom move = 1 3.97242e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47723 | 0.47723 | 0.47723 | 0.0 | 80.98 Neigh | 0.047992 | 0.047992 | 0.047992 | 0.0 | 8.14 Comm | 0.018182 | 0.018182 | 0.018182 | 0.0 | 3.09 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.07 Other | | 0.04538 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24739 ave 24739 max 24739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24739 Ave neighs/atom = 213.267 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509914 -514.39977 -514.39977 -344.18548 -107.58245 -88.860898 -836.1131 -514.39977 0 510000 -514.40408 -514.40408 -33.06816 -70.850452 -18.983569 -9.370459 -514.40408 0 510100 -514.40417 -514.40417 -6.1810929 -15.000005 -5.5155545 1.9722812 -514.40417 0 510200 -514.40418 -514.40418 -0.072549487 -1.4447446 0.45963626 0.76745992 -514.40418 0 510300 -514.40418 -514.40418 -0.01162302 -0.071981427 0.0084841557 0.02862821 -514.40418 0 510400 -514.40418 -514.40418 -1.4182764e-05 0.00013541837 4.805068e-05 -0.00022601734 -514.40418 0 510500 -514.40418 -514.40418 -2.5939488e-08 6.5802103e-08 -1.5658808e-07 1.2967517e-08 -514.40418 0 510527 -514.40418 -514.40418 -9.7769083e-08 6.3657839e-07 2.2461906e-08 -9.5234754e-07 -514.40418 0 Loop time of 0.729117 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.399771616 -514.404175731 -514.404175731 Force two-norm initial, final = 0.707825 9.10224e-10 Force max component initial, final = 0.662901 7.55003e-10 Final line search alpha, max atom move = 1 7.55003e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60427 | 0.60427 | 0.60427 | 0.0 | 82.88 Neigh | 0.04537 | 0.04537 | 0.04537 | 0.0 | 6.22 Comm | 0.021642 | 0.021642 | 0.021642 | 0.0 | 2.97 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.08 Other | | 0.05715 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24751 ave 24751 max 24751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24751 Ave neighs/atom = 213.371 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510527 -514.52882 -514.52882 -400.17272 -63.566398 -109.3854 -1027.5664 -514.52882 0 510600 -514.53472 -514.53472 7.7108874 15.541072 -14.893669 22.485259 -514.53472 0 510700 -514.5349 -514.5349 -5.1127623 -0.0015255777 -14.140933 -1.195828 -514.5349 0 510800 -514.5349 -514.5349 1.7397746 3.0418489 -0.52152497 2.699 -514.5349 0 510900 -514.5349 -514.5349 -0.27901627 0.41105568 -0.13514672 -1.1129578 -514.5349 0 511000 -514.5349 -514.5349 -0.00048206679 -0.0014088722 0.0035094204 -0.0035467486 -514.5349 0 511100 -514.5349 -514.5349 -0.00011827931 -0.000309469 -2.0956872e-05 -2.4412039e-05 -514.5349 0 511174 -514.5349 -514.5349 -6.5485879e-06 -5.0774753e-06 -8.8812923e-06 -5.6869963e-06 -514.5349 0 Loop time of 0.832473 on 1 procs for 647 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 = -514.528821075 -514.53489883 -514.53489883 Force two-norm initial, final = 0.863208 9.76197e-09 Force max component initial, final = 0.814234 7.03335e-09 Final line search alpha, max atom move = 1 7.03335e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69387 | 0.69387 | 0.69387 | 0.0 | 83.35 Neigh | 0.050833 | 0.050833 | 0.050833 | 0.0 | 6.11 Comm | 0.023741 | 0.023741 | 0.023741 | 0.0 | 2.85 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.09 Other | | 0.06316 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24763 ave 24763 max 24763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24763 Ave neighs/atom = 213.474 Neighbor list builds = 92 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511174 -514.68596 -514.68596 -423.90481 12.658057 -120.66396 -1163.7085 -514.68596 0 511200 -514.69178 -514.69178 46.618894 12.05056 179.22027 -51.414144 -514.69178 0 511300 -514.69303 -514.69303 5.1467211 18.787681 -39.225223 35.877705 -514.69303 0 511400 -514.69307 -514.69307 0.20600927 -0.48288963 7.6341521 -6.5332347 -514.69307 0 511500 -514.69307 -514.69307 -0.2392988 -0.15167026 -0.33325526 -0.23297088 -514.69307 0 511600 -514.69307 -514.69307 -0.063858979 -0.084735596 -0.10820783 0.0013664871 -514.69307 0 511667 -514.69307 -514.69307 -0.0016850786 -0.0041348424 -0.00074728189 -0.00017311147 -514.69307 0 Loop time of 0.662769 on 1 procs for 493 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.685958068 -514.693069148 -514.693069148 Force two-norm initial, final = 0.974313 4.05537e-06 Force max component initial, final = 0.921542 3.27225e-06 Final line search alpha, max atom move = 1 3.27225e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52359 | 0.52359 | 0.52359 | 0.0 | 79.00 Neigh | 0.0667 | 0.0667 | 0.0667 | 0.0 | 10.06 Comm | 0.020916 | 0.020916 | 0.020916 | 0.0 | 3.16 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.08 Other | | 0.05095 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24771 ave 24771 max 24771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24771 Ave neighs/atom = 213.543 Neighbor list builds = 122 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511667 -514.86508 -514.86508 -411.32116 109.19187 -117.05979 -1226.0956 -514.86508 0 511700 -514.87144 -514.87144 -41.261544 175.38353 -150.7414 -148.42676 -514.87144 0 511800 -514.8723 -514.8723 9.5673518 21.548987 10.40645 -3.2533812 -514.8723 0 511900 -514.87231 -514.87231 -0.56485066 -0.11014231 -0.06289382 -1.5215159 -514.87231 0 512000 -514.87231 -514.87231 -0.019670392 -0.014861327 -0.12892845 0.084778599 -514.87231 0 512100 -514.87231 -514.87231 0.061917636 0.065081871 0.074642384 0.046028653 -514.87231 0 512200 -514.87231 -514.87231 0.00015063713 -0.000359555 -0.000173593 0.00098505938 -514.87231 0 512300 -514.87231 -514.87231 4.9841458e-05 7.3459104e-05 5.2358424e-05 2.3706846e-05 -514.87231 0 512400 -514.87231 -514.87231 9.0835055e-08 8.9045936e-07 -5.3570194e-07 -8.2252255e-08 -514.87231 0 512486 -514.87231 -514.87231 -6.3815148e-09 -6.7712956e-09 8.5571329e-10 -1.3228962e-08 -514.87231 0 Loop time of 1.02686 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 = -514.865082066 -514.872312653 -514.872312653 Force two-norm initial, final = 1.02861 1.70668e-11 Force max component initial, final = 0.970355 1.04701e-11 Final line search alpha, max atom move = 1 1.04701e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84111 | 0.84111 | 0.84111 | 0.0 | 81.91 Neigh | 0.072768 | 0.072768 | 0.072768 | 0.0 | 7.09 Comm | 0.030867 | 0.030867 | 0.030867 | 0.0 | 3.01 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.08 Other | | 0.08114 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24812 ave 24812 max 24812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24812 Ave neighs/atom = 213.897 Neighbor list builds = 135 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512486 -515.05602 -515.05602 -368.40518 200.46912 -96.896016 -1208.7886 -515.05602 0 512500 -515.0613 -515.0613 -134.33345 -126.70716 -251.46818 -24.825015 -515.0613 0 512600 -515.06247 -515.06247 -17.018611 15.64732 -6.0987175 -60.604437 -515.06247 0 512700 -515.06252 -515.06252 3.8449947 -0.91850841 11.772654 0.68083849 -515.06252 0 512800 -515.06252 -515.06252 -1.2421714 1.3490042 -3.3928078 -1.6827104 -515.06252 0 512900 -515.06252 -515.06252 0.30970058 0.63135896 0.68104938 -0.3833066 -515.06252 0 513000 -515.06252 -515.06252 -0.88270138 -0.72239049 -0.87104737 -1.0546663 -515.06252 0 513100 -515.06252 -515.06252 0.11222331 0.26032193 0.35660248 -0.28025449 -515.06252 0 513143 -515.06252 -515.06252 -0.12352823 -0.11877341 -0.033241909 -0.21856936 -515.06252 0 Loop time of 0.882776 on 1 procs for 657 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.056015726 -515.062520443 -515.062520443 Force two-norm initial, final = 1.02152 0.000247406 Force max component initial, final = 0.956136 0.000172903 Final line search alpha, max atom move = 1 0.000172903 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70046 | 0.70046 | 0.70046 | 0.0 | 79.35 Neigh | 0.070997 | 0.070997 | 0.070997 | 0.0 | 8.04 Comm | 0.025324 | 0.025324 | 0.025324 | 0.0 | 2.87 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.07 Other | | 0.08521 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24836 ave 24836 max 24836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24836 Ave neighs/atom = 214.103 Neighbor list builds = 138 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513143 -515.24596 -515.24596 -314.7895 250.04908 -67.887122 -1126.5305 -515.24596 0 513200 -515.25087 -515.25087 55.696142 10.036705 6.2772757 150.77445 -515.25087 0 513300 -515.25124 -515.25124 -1.0704203 0.8657177 -2.1726094 -1.9043691 -515.25124 0 513400 -515.25124 -515.25124 -1.1994801 -2.1725455 -2.1951589 0.76926407 -515.25124 0 513500 -515.25124 -515.25124 0.067817896 0.022928838 0.038287197 0.14223765 -515.25124 0 513600 -515.25124 -515.25124 0.083575725 0.4612473 0.46019474 -0.67071487 -515.25124 0 513700 -515.25124 -515.25124 -0.00070659478 -0.0025086981 -0.005017789 0.0054067028 -515.25124 0 513800 -515.25124 -515.25124 -0.00042357897 -0.00017436221 -0.00069853878 -0.00039783591 -515.25124 0 513900 -515.25124 -515.25124 -5.7692479e-06 -5.1920306e-06 -5.563829e-06 -6.5518841e-06 -515.25124 0 513950 -515.25124 -515.25124 3.0314625e-08 -3.5469298e-09 5.4816176e-08 3.9674629e-08 -515.25124 0 Loop time of 1.03689 on 1 procs for 807 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.245956627 -515.251239307 -515.251239307 Force two-norm initial, final = 0.959822 6.33636e-11 Force max component initial, final = 0.890671 4.33273e-11 Final line search alpha, max atom move = 1 4.33273e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86354 | 0.86354 | 0.86354 | 0.0 | 83.28 Neigh | 0.043892 | 0.043892 | 0.043892 | 0.0 | 4.23 Comm | 0.028221 | 0.028221 | 0.028221 | 0.0 | 2.72 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.07 Other | | 0.1003 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24862 ave 24862 max 24862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24862 Ave neighs/atom = 214.328 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513950 -515.42166 -515.42166 -262.0722 241.17777 -32.859051 -994.53533 -515.42166 0 514000 -515.42536 -515.42536 3.737964 -0.83303896 4.1415246 7.9054062 -515.42536 0 514100 -515.42553 -515.42553 -2.3987828 -12.340012 9.6988684 -4.5552045 -515.42553 0 514200 -515.42553 -515.42553 0.96558393 0.65277037 1.9732626 0.27071882 -515.42553 0 514300 -515.42553 -515.42553 -0.18307309 -1.1462785 -0.80769283 1.404752 -515.42553 0 514400 -515.42553 -515.42553 0.00064186287 0.00059756786 0.00065144994 0.00067657079 -515.42553 0 514409 -515.42553 -515.42553 3.1378136e-05 -2.2542884e-05 9.1433285e-05 2.5244008e-05 -515.42553 0 Loop time of 0.587761 on 1 procs for 459 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.421660357 -515.42553181 -515.42553181 Force two-norm initial, final = 0.849578 1.55337e-07 Force max component initial, final = 0.786036 7.22496e-08 Final line search alpha, max atom move = 1 7.22496e-08 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4815 | 0.4815 | 0.4815 | 0.0 | 81.92 Neigh | 0.042027 | 0.042027 | 0.042027 | 0.0 | 7.15 Comm | 0.017623 | 0.017623 | 0.017623 | 0.0 | 3.00 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.08 Other | | 0.04602 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24842 ave 24842 max 24842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24842 Ave neighs/atom = 214.155 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514409 -515.57099 -515.57099 -212.56399 174.68415 9.5633404 -821.93945 -515.57099 0 514500 -515.57344 -515.57344 -8.9706918 -2.3951289 -7.5017387 -17.015208 -515.57344 0 514600 -515.57348 -515.57348 -2.1231862 -2.9295801 -2.0563241 -1.3836544 -515.57348 0 514700 -515.57348 -515.57348 -1.3027611 -1.5842019 0.64399605 -2.9680774 -515.57348 0 514800 -515.57348 -515.57348 0.85815438 0.096899456 0.89205241 1.5855113 -515.57348 0 514900 -515.57348 -515.57348 -0.010315301 0.0052770642 -0.016728361 -0.019494605 -515.57348 0 515000 -515.57348 -515.57348 -0.0005149037 -0.0055558272 0.0016881424 0.0023229738 -515.57348 0 515100 -515.57348 -515.57348 0.0025939707 0.0018116993 0.0037087456 0.0022614673 -515.57348 0 515200 -515.57348 -515.57348 3.5714535e-08 4.2867295e-05 -4.6132317e-05 3.3721659e-06 -515.57348 0 515224 -515.57348 -515.57348 1.9613621e-06 2.6330654e-06 2.5697391e-06 6.8128187e-07 -515.57348 0 Loop time of 0.977936 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 = -515.570985802 -515.573480017 -515.573480017 Force two-norm initial, final = 0.697185 3.35901e-09 Force max component initial, final = 0.649453 2.07978e-09 Final line search alpha, max atom move = 1 2.07978e-09 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82978 | 0.82978 | 0.82978 | 0.0 | 84.85 Neigh | 0.040479 | 0.040479 | 0.040479 | 0.0 | 4.14 Comm | 0.027879 | 0.027879 | 0.027879 | 0.0 | 2.85 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.08 Other | | 0.07882 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24872 ave 24872 max 24872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24872 Ave neighs/atom = 214.414 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515224 -515.68414 -515.68414 -167.18182 60.377551 58.562647 -620.48565 -515.68414 0 515300 -515.68547 -515.68547 2.9141455 -6.1415328 9.4397042 5.444265 -515.68547 0 515400 -515.68548 -515.68548 0.60972155 -0.095727662 0.93905268 0.98583963 -515.68548 0 515500 -515.68548 -515.68548 0.085854624 0.19576027 0.032929341 0.028874264 -515.68548 0 515600 -515.68548 -515.68548 -0.065624229 -0.078146317 -0.041550283 -0.077176086 -515.68548 0 515700 -515.68548 -515.68548 -2.3756355e-05 -2.3458678e-05 -2.190165e-05 -2.5908738e-05 -515.68548 0 515800 -515.68548 -515.68548 -6.6026251e-07 -5.2235703e-08 -1.4447172e-06 -4.8383463e-07 -515.68548 0 515819 -515.68548 -515.68548 -2.4485424e-07 -7.7961543e-08 -3.5556131e-08 -6.2104506e-07 -515.68548 0 Loop time of 0.698243 on 1 procs for 595 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.684140948 -515.685480291 -515.685480291 Force two-norm initial, final = 0.51935 5.08703e-10 Force max component initial, final = 0.490181 4.90675e-10 Final line search alpha, max atom move = 1 4.90675e-10 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59021 | 0.59021 | 0.59021 | 0.0 | 84.53 Neigh | 0.031475 | 0.031475 | 0.031475 | 0.0 | 4.51 Comm | 0.020006 | 0.020006 | 0.020006 | 0.0 | 2.87 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.08 Other | | 0.05586 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24879 ave 24879 max 24879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24879 Ave neighs/atom = 214.474 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515819 -515.75474 -515.75474 -125.76211 -84.221195 111.58254 -404.64766 -515.75474 0 515900 -515.75527 -515.75527 -2.5645 -4.0196897 -2.4550464 -1.2187638 -515.75527 0 516000 -515.75527 -515.75527 0.5978288 -1.1873037 2.1325644 0.8482257 -515.75527 0 516100 -515.75527 -515.75527 -0.087290125 -0.4095021 0.18160014 -0.033968421 -515.75527 0 516200 -515.75527 -515.75527 0.44415254 0.86744552 0.30929055 0.15572154 -515.75527 0 516300 -515.75527 -515.75527 0.082331439 0.1294423 0.068489906 0.049062115 -515.75527 0 516400 -515.75527 -515.75527 0.0031276847 0.008528091 -0.0086882644 0.0095432274 -515.75527 0 516480 -515.75527 -515.75527 5.1248034e-05 -5.1505315e-05 1.181491e-05 0.00019343451 -515.75527 0 Loop time of 0.830203 on 1 procs for 661 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 = -515.754736098 -515.755268607 -515.755268607 Force two-norm initial, final = 0.352559 3.65143e-07 Force max component initial, final = 0.319627 1.52801e-07 Final line search alpha, max atom move = 1 1.52801e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71671 | 0.71671 | 0.71671 | 0.0 | 86.33 Neigh | 0.021356 | 0.021356 | 0.021356 | 0.0 | 2.57 Comm | 0.022926 | 0.022926 | 0.022926 | 0.0 | 2.76 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.08 Other | | 0.06844 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24898 ave 24898 max 24898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24898 Ave neighs/atom = 214.638 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516480 -515.7804 -515.7804 -85.930237 -235.52268 165.84248 -188.11051 -515.7804 0 516500 -515.7805 -515.7805 -9.8678556 -13.572561 -7.2043011 -8.8267051 -515.7805 0 516600 -515.78052 -515.78052 -0.13317102 0.54242701 -0.55374898 -0.38819108 -515.78052 0 516700 -515.78052 -515.78052 -0.58769786 -2.765479 2.0603063 -1.0579209 -515.78052 0 516800 -515.78052 -515.78052 0.08690224 0.076077196 0.22774694 -0.043117421 -515.78052 0 516900 -515.78052 -515.78052 -0.06707616 -0.062995476 -0.074260195 -0.063972811 -515.78052 0 517000 -515.78052 -515.78052 -6.1452656e-06 -1.8026968e-05 9.87824e-06 -1.0287069e-05 -515.78052 0 517100 -515.78052 -515.78052 -2.9602657e-05 -3.2932146e-05 -1.9564812e-05 -3.6311012e-05 -515.78052 0 517181 -515.78052 -515.78052 1.8841959e-09 -9.9634495e-08 1.3122365e-07 -2.5936567e-08 -515.78052 0 Loop time of 0.869255 on 1 procs for 701 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 = -515.7804036 -515.780519603 -515.780519603 Force two-norm initial, final = 0.27494 1.55779e-10 Force max component initial, final = 0.18602 1.03627e-10 Final line search alpha, max atom move = 1 1.03627e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75488 | 0.75488 | 0.75488 | 0.0 | 86.84 Neigh | 0.019047 | 0.019047 | 0.019047 | 0.0 | 2.19 Comm | 0.022636 | 0.022636 | 0.022636 | 0.0 | 2.60 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.08 Other | | 0.07186 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24902 ave 24902 max 24902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24902 Ave neighs/atom = 214.672 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517181 -515.76291 -515.76291 -44.735079 -368.98399 217.79156 16.987192 -515.76291 0 517200 -515.76296 -515.76296 1.6597907 1.617113 -0.11894987 3.481209 -515.76296 0 517300 -515.76296 -515.76296 0.65412737 0.45658765 0.94975329 0.55604118 -515.76296 0 517400 -515.76296 -515.76296 0.25563828 0.48712686 0.042188659 0.23759932 -515.76296 0 517500 -515.76296 -515.76296 0.20509217 0.28410505 0.17263791 0.15853355 -515.76296 0 517600 -515.76296 -515.76296 0.037109773 0.035855698 0.037412198 0.038061422 -515.76296 0 517700 -515.76296 -515.76296 0.00038421258 0.0039765654 -0.0033090521 0.00048512443 -515.76296 0 517800 -515.76296 -515.76296 1.7694175e-05 -5.0287188e-05 -0.00014012047 0.00024349018 -515.76296 0 517823 -515.76296 -515.76296 -2.0782869e-06 -2.5010372e-05 2.3121421e-05 -4.345909e-06 -515.76296 0 Loop time of 0.70515 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.762906147 -515.762963729 -515.762963729 Force two-norm initial, final = 0.33954 4.01657e-08 Force max component initial, final = 0.291415 1.97555e-08 Final line search alpha, max atom move = 1 1.97555e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62355 | 0.62355 | 0.62355 | 0.0 | 88.43 Neigh | 0.0040882 | 0.0040882 | 0.0040882 | 0.0 | 0.58 Comm | 0.019039 | 0.019039 | 0.019039 | 0.0 | 2.70 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.08 Other | | 0.05772 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517823 -515.70771 -515.70771 -2.9774509 -467.95437 259.58705 199.43496 -515.70771 0 517900 -515.70797 -515.70797 6.6108494 18.768892 10.678724 -9.6150673 -515.70797 0 518000 -515.70797 -515.70797 0.1274969 2.1613479 -2.575484 0.79662684 -515.70797 0 518100 -515.70797 -515.70797 0.18322224 0.070135305 0.16395159 0.31557983 -515.70797 0 518200 -515.70797 -515.70797 -0.002949287 0.0063940766 -0.016450705 0.0012087678 -515.70797 0 518300 -515.70797 -515.70797 -0.00018804757 -7.6800295e-05 -5.4707356e-05 -0.00043263507 -515.70797 0 518400 -515.70797 -515.70797 -2.9683651e-08 -4.6204768e-07 5.0917451e-07 -1.3617778e-07 -515.70797 0 518500 -515.70797 -515.70797 -4.0083045e-09 -4.8998894e-09 -7.9111918e-09 7.8616758e-10 -515.70797 0 518561 -515.70797 -515.70797 4.6356803e-09 3.6555626e-09 8.1643226e-09 2.0871559e-09 -515.70797 0 Loop time of 1.10047 on 1 procs for 738 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.707705342 -515.707973247 -515.707973247 Force two-norm initial, final = 0.456541 8.09053e-12 Force max component initial, final = 0.369571 6.44695e-12 Final line search alpha, max atom move = 1 6.44695e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93684 | 0.93684 | 0.93684 | 0.0 | 85.13 Neigh | 0.021776 | 0.021776 | 0.021776 | 0.0 | 1.98 Comm | 0.02478 | 0.02478 | 0.02478 | 0.0 | 2.25 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.07 Other | | 0.1162 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24897 ave 24897 max 24897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24897 Ave neighs/atom = 214.629 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 : 518561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518561 -515.6231 -515.6231 39.15755 -520.22235 285.60676 352.08824 -515.6231 0 518600 -515.6237 -515.6237 26.860274 47.15852 -0.48850704 33.91081 -515.6237 0 518700 -515.62372 -515.62372 -2.4953328 -4.1169046 -1.6109171 -1.7581768 -515.62372 0 518800 -515.62372 -515.62372 -0.79920458 -1.9229793 -1.2001607 0.72552627 -515.62372 0 518900 -515.62372 -515.62372 0.45410555 0.57827585 -0.11290047 0.89694126 -515.62372 0 518984 -515.62372 -515.62372 0.077832593 0.097726505 0.1190092 0.016762071 -515.62372 0 Loop time of 0.558321 on 1 procs for 423 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.623095886 -515.623720879 -515.623720879 Force two-norm initial, final = 0.556265 0.000123195 Force max component initial, final = 0.410854 9.39793e-05 Final line search alpha, max atom move = 1 9.39793e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48787 | 0.48787 | 0.48787 | 0.0 | 87.38 Neigh | 0.012377 | 0.012377 | 0.012377 | 0.0 | 2.22 Comm | 0.014533 | 0.014533 | 0.014533 | 0.0 | 2.60 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.08 Other | | 0.04305 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24865 ave 24865 max 24865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24865 Ave neighs/atom = 214.353 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 : 518984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518984 -515.51917 -515.51917 82.797312 -518.27938 293.92799 472.74332 -515.51917 0 519000 -515.52005 -515.52005 27.069244 48.729847 6.2592351 26.218651 -515.52005 0 519100 -515.52017 -515.52017 0.33262776 -1.637395 0.1444723 2.4908059 -515.52017 0 519200 -515.52018 -515.52018 -3.4129728 -2.9413786 -4.2925305 -3.0050093 -515.52018 0 519255 -515.52018 -515.52018 -0.035565608 0.12653311 -0.17572508 -0.057504859 -515.52018 0 Loop time of 0.329085 on 1 procs for 271 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.519167117 -515.520176007 -515.520176007 Force two-norm initial, final = 0.617163 0.000214088 Force max component initial, final = 0.409339 0.00013878 Final line search alpha, max atom move = 1 0.00013878 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27597 | 0.27597 | 0.27597 | 0.0 | 83.86 Neigh | 0.016912 | 0.016912 | 0.016912 | 0.0 | 5.14 Comm | 0.0095861 | 0.0095861 | 0.0095861 | 0.0 | 2.91 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.08 Other | | 0.0263 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24869 ave 24869 max 24869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24869 Ave neighs/atom = 214.388 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 : 519255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519255 -515.40674 -515.40674 128.46593 -461.66898 284.11675 562.95003 -515.40674 0 519300 -515.40801 -515.40801 -9.1493596 -16.517927 -35.164032 24.233881 -515.40801 0 519400 -515.40807 -515.40807 0.60216142 0.93183346 0.98180536 -0.10715457 -515.40807 0 519500 -515.40807 -515.40807 1.8644781 2.048064 2.2510963 1.2942739 -515.40807 0 519600 -515.40807 -515.40807 0.56852182 0.29751225 0.8840545 0.52399871 -515.40807 0 519700 -515.40807 -515.40807 -0.14362628 -0.093261654 -0.16265099 -0.17496621 -515.40807 0 519800 -515.40807 -515.40807 0.12896884 0.11229941 0.15570411 0.11890299 -515.40807 0 519856 -515.40807 -515.40807 0.0072067761 0.0022750612 -0.010509507 0.029854774 -515.40807 0 Loop time of 0.715466 on 1 procs for 601 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.406742475 -515.408068835 -515.408068835 Force two-norm initial, final = 0.637603 3.13868e-05 Force max component initial, final = 0.444657 2.35791e-05 Final line search alpha, max atom move = 1 2.35791e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60959 | 0.60959 | 0.60959 | 0.0 | 85.20 Neigh | 0.027341 | 0.027341 | 0.027341 | 0.0 | 3.82 Comm | 0.020452 | 0.020452 | 0.020452 | 0.0 | 2.86 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.08 Other | | 0.05737 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24869 ave 24869 max 24869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24869 Ave neighs/atom = 214.388 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 : 519856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519856 -515.29635 -515.29635 171.7573 -361.48325 258.66786 618.0873 -515.29635 0 519900 -515.29776 -515.29776 -6.0337728 15.976095 -5.7820045 -28.295409 -515.29776 0 520000 -515.29785 -515.29785 5.2069944 7.2829904 3.7831841 4.5548086 -515.29785 0 520100 -515.29785 -515.29785 0.068106532 -0.56379419 0.23786652 0.53024726 -515.29785 0 520200 -515.29785 -515.29785 -0.11639834 -0.4708288 0.14915336 -0.027519575 -515.29785 0 520300 -515.29785 -515.29785 -0.00014189035 0.00010539633 0.00022635341 -0.0007574208 -515.29785 0 520309 -515.29785 -515.29785 0.0011699894 -0.0002219801 0.0010248134 0.002707135 -515.29785 0 Loop time of 0.526554 on 1 procs for 453 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.296351306 -515.297847037 -515.297847037 Force two-norm initial, final = 0.623572 8.50467e-06 Force max component initial, final = 0.48827 2.13839e-06 Final line search alpha, max atom move = 1 2.13839e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44754 | 0.44754 | 0.44754 | 0.0 | 85.00 Neigh | 0.020996 | 0.020996 | 0.020996 | 0.0 | 3.99 Comm | 0.015092 | 0.015092 | 0.015092 | 0.0 | 2.87 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.10 Other | | 0.04232 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24855 ave 24855 max 24855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24855 Ave neighs/atom = 214.267 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520309 -515.19716 -515.19716 202.18316 -240.14839 219.8564 626.84146 -515.19716 0 520400 -515.19854 -515.19854 -2.6143888 71.203936 -61.972989 -17.074114 -515.19854 0 520500 -515.19861 -515.19861 -3.5277093 -4.7587956 -0.32893818 -5.4953941 -515.19861 0 520600 -515.19861 -515.19861 -0.018964217 -0.014239261 -0.052942902 0.010289513 -515.19861 0 520700 -515.19861 -515.19861 -0.00035359967 -0.0099542589 -0.011463573 0.020357033 -515.19861 0 520754 -515.19861 -515.19861 1.0782846e-06 -1.729812e-06 2.1760675e-06 2.7885982e-06 -515.19861 0 Loop time of 0.549759 on 1 procs for 445 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 = -515.197156456 -515.198606894 -515.198606894 Force two-norm initial, final = 0.579591 2.06772e-08 Force max component initial, final = 0.495268 5.21587e-09 Final line search alpha, max atom move = 1 5.21587e-09 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44872 | 0.44872 | 0.44872 | 0.0 | 81.62 Neigh | 0.039686 | 0.039686 | 0.039686 | 0.0 | 7.22 Comm | 0.016723 | 0.016723 | 0.016723 | 0.0 | 3.04 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.07 Other | | 0.04414 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24855 ave 24855 max 24855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24855 Ave neighs/atom = 214.267 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520754 -515.11618 -515.11618 207.27352 -132.82831 171.35249 583.29638 -515.11618 0 520800 -515.11729 -515.11729 5.8059733 -24.558915 6.3095588 35.667276 -515.11729 0 520900 -515.11736 -515.11736 0.99319316 -0.92623075 0.91302083 2.9927894 -515.11736 0 521000 -515.11736 -515.11736 -0.063843864 -0.034699005 -0.069216889 -0.087615698 -515.11736 0 521063 -515.11736 -515.11736 0.0020490417 -0.0051892217 -0.00039518623 0.011731533 -515.11736 0 Loop time of 0.375469 on 1 procs for 309 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.116178447 -515.117355729 -515.117355729 Force two-norm initial, final = 0.509855 1.89613e-05 Force max component initial, final = 0.460953 9.2706e-06 Final line search alpha, max atom move = 1 9.2706e-06 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30473 | 0.30473 | 0.30473 | 0.0 | 81.16 Neigh | 0.030973 | 0.030973 | 0.030973 | 0.0 | 8.25 Comm | 0.011281 | 0.011281 | 0.011281 | 0.0 | 3.00 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Modify | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.08 Other | | 0.02814 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521063 -515.05813 -515.05813 183.20566 -59.17945 117.34432 491.4521 -515.05813 0 521100 -515.05883 -515.05883 -16.872637 -15.191915 -74.118098 38.692103 -515.05883 0 521200 -515.05889 -515.05889 7.868066 6.8388358 13.628776 3.1365863 -515.05889 0 521300 -515.05889 -515.05889 -0.33100355 0.79429625 -0.62475031 -1.1625566 -515.05889 0 521400 -515.05889 -515.05889 -0.078275524 0.2155026 -0.58598102 0.13565184 -515.05889 0 521500 -515.05889 -515.05889 -0.05784526 -0.071413589 -0.053767377 -0.048354815 -515.05889 0 521508 -515.05889 -515.05889 -0.044703294 -0.030141728 -0.067709493 -0.03625866 -515.05889 0 Loop time of 0.485087 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 = -515.058133752 -515.058889368 -515.058889368 Force two-norm initial, final = 0.414646 6.57515e-05 Force max component initial, final = 0.388451 5.35284e-05 Final line search alpha, max atom move = 1 5.35284e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41134 | 0.41134 | 0.41134 | 0.0 | 84.80 Neigh | 0.021108 | 0.021108 | 0.021108 | 0.0 | 4.35 Comm | 0.014118 | 0.014118 | 0.014118 | 0.0 | 2.91 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.08 Other | | 0.03804 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521508 -515.02553 -515.02553 137.21979 -13.01983 61.910038 362.76916 -515.02553 0 521600 -515.02585 -515.02585 -10.40458 -3.9593587 -7.8444013 -19.409979 -515.02585 0 521700 -515.02586 -515.02586 -5.4577651 -3.7236193 -4.9546907 -7.6949853 -515.02586 0 521800 -515.02586 -515.02586 -4.1627859 -3.7180955 -3.1198663 -5.650396 -515.02586 0 521900 -515.02587 -515.02587 1.2940912 2.7844704 -0.54196716 1.6397704 -515.02587 0 522000 -515.02587 -515.02587 0.4516575 2.0293373 0.10728102 -0.78164578 -515.02587 0 522100 -515.02587 -515.02587 0.89534851 1.630466 0.47702997 0.57854958 -515.02587 0 522200 -515.02587 -515.02587 0.27319467 0.8432785 0.057846648 -0.081541134 -515.02587 0 522300 -515.02587 -515.02587 0.011740996 0.018436756 0.016427911 0.00035832072 -515.02587 0 522326 -515.02587 -515.02587 0.013387816 -0.0019176015 0.01922489 0.022856159 -515.02587 0 Loop time of 0.938564 on 1 procs for 818 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 = -515.025531287 -515.025870391 -515.025870391 Force two-norm initial, final = 0.297339 2.3828e-05 Force max component initial, final = 0.286789 1.80687e-05 Final line search alpha, max atom move = 1 1.80687e-05 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80176 | 0.80176 | 0.80176 | 0.0 | 85.42 Neigh | 0.036795 | 0.036795 | 0.036795 | 0.0 | 3.92 Comm | 0.025841 | 0.025841 | 0.025841 | 0.0 | 2.75 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.08 Other | | 0.07326 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24844 ave 24844 max 24844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24844 Ave neighs/atom = 214.172 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522326 -515.01915 -515.01915 73.996949 8.568758 6.7327415 206.68935 -515.01915 0 522400 -515.01922 -515.01922 1.5431165 8.1738393 -8.657225 5.1127353 -515.01922 0 522500 -515.01922 -515.01922 -0.3985754 -0.19203868 -0.44175978 -0.56192775 -515.01922 0 522600 -515.01922 -515.01922 0.19494579 0.35818704 0.0037101828 0.22294013 -515.01922 0 522700 -515.01922 -515.01922 -0.00065539588 0.00063252803 0.0049069413 -0.007505657 -515.01922 0 522800 -515.01922 -515.01922 -5.2512123e-06 2.2650376e-05 -1.0032005e-05 -2.8372008e-05 -515.01922 0 522900 -515.01922 -515.01922 -1.1193091e-06 -9.3569667e-07 -1.2036131e-06 -1.2186177e-06 -515.01922 0 523000 -515.01922 -515.01922 -8.5041648e-09 6.2252875e-10 -3.6249194e-08 1.0114171e-08 -515.01922 0 523062 -515.01922 -515.01922 -2.1758104e-09 3.7847007e-09 -3.5445711e-09 -6.767561e-09 -515.01922 0 Loop time of 0.826704 on 1 procs for 736 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 = -515.019145944 -515.019220547 -515.019220547 Force two-norm initial, final = 0.165188 7.13922e-12 Force max component initial, final = 0.16342 5.35072e-12 Final line search alpha, max atom move = 1 5.35072e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73093 | 0.73093 | 0.73093 | 0.0 | 88.41 Neigh | 0.0073102 | 0.0073102 | 0.0073102 | 0.0 | 0.88 Comm | 0.021753 | 0.021753 | 0.021753 | 0.0 | 2.63 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.08 Other | | 0.06588 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24823 ave 24823 max 24823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24823 Ave neighs/atom = 213.991 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 : 523062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523062 -515.03869 -515.03869 4.2069826 23.67149 -46.876867 35.826325 -515.03869 0 523100 -515.03874 -515.03874 -1.3236943 -0.82340984 1.7668603 -4.9145333 -515.03874 0 523200 -515.03874 -515.03874 -0.18803268 0.019576036 0.34626791 -0.92994199 -515.03874 0 523300 -515.03875 -515.03875 -0.43888691 -0.61755409 -0.4574177 -0.24168895 -515.03875 0 523400 -515.03875 -515.03875 0.2889226 0.094154955 0.13014068 0.64247217 -515.03875 0 523500 -515.03875 -515.03875 -0.0014164023 -0.0059832756 0.00033915225 0.0013949166 -515.03875 0 523600 -515.03875 -515.03875 -5.0118846e-05 3.4161445e-05 -7.3033557e-05 -0.00011148443 -515.03875 0 523700 -515.03875 -515.03875 -2.6527377e-05 -4.1468852e-05 -9.9782745e-06 -2.8135005e-05 -515.03875 0 523762 -515.03875 -515.03875 9.7683664e-09 3.619096e-07 5.7120132e-07 -9.0380583e-07 -515.03875 0 Loop time of 0.835177 on 1 procs for 700 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 = -515.038687038 -515.038745078 -515.038745078 Force two-norm initial, final = 0.0655252 9.89506e-10 Force max component initial, final = 0.0370658 7.14632e-10 Final line search alpha, max atom move = 1 7.14632e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71404 | 0.71404 | 0.71404 | 0.0 | 85.50 Neigh | 0.015482 | 0.015482 | 0.015482 | 0.0 | 1.85 Comm | 0.037271 | 0.037271 | 0.037271 | 0.0 | 4.46 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.09 Other | | 0.06752 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 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 : 523762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523762 -515.08299 -515.08299 -60.617436 49.5339 -98.341943 -133.04426 -515.08299 0 523800 -515.08327 -515.08327 -4.3574936 -2.277901 -0.69499588 -10.099584 -515.08327 0 523900 -515.08328 -515.08328 1.2462763 -0.68446225 2.4210331 2.002258 -515.08328 0 524000 -515.08328 -515.08328 0.34870767 0.22831539 0.55239386 0.26541375 -515.08328 0 524100 -515.08328 -515.08328 0.079187035 0.050584356 0.038636056 0.14834069 -515.08328 0 524200 -515.08328 -515.08328 -0.0009173697 -0.0045466589 -0.0035062738 0.0053008236 -515.08328 0 524300 -515.08328 -515.08328 -5.5405903e-07 -1.1994533e-05 7.9844411e-06 2.3479151e-06 -515.08328 0 524400 -515.08328 -515.08328 1.3945231e-07 -1.059878e-06 -1.2236228e-06 2.7018577e-06 -515.08328 0 Loop time of 0.736683 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.082990623 -515.083280145 -515.083280145 Force two-norm initial, final = 0.159879 2.50689e-09 Force max component initial, final = 0.105198 2.13633e-09 Final line search alpha, max atom move = 1 2.13633e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64063 | 0.64063 | 0.64063 | 0.0 | 86.96 Neigh | 0.01269 | 0.01269 | 0.01269 | 0.0 | 1.72 Comm | 0.020744 | 0.020744 | 0.020744 | 0.0 | 2.82 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.08 Other | | 0.06189 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24804 ave 24804 max 24804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24804 Ave neighs/atom = 213.828 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 : 524400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524400 -515.14966 -515.14966 -109.81434 99.058066 -147.22956 -281.27153 -515.14966 0 524500 -515.15032 -515.15032 -1.6534557 -6.2433595 2.5708535 -1.2878611 -515.15032 0 524600 -515.15032 -515.15032 0.86380539 0.98352831 0.8521969 0.75569094 -515.15032 0 524700 -515.15032 -515.15032 1.2833274 0.80781292 1.5239932 1.5181759 -515.15032 0 524800 -515.15032 -515.15032 -0.015067634 0.010071097 0.0057302948 -0.061004295 -515.15032 0 524900 -515.15032 -515.15032 -0.0021327594 0.017964833 -0.022610789 -0.0017523214 -515.15032 0 525000 -515.15032 -515.15032 -3.2312363e-05 -0.00051551167 0.0003164961 0.00010207848 -515.15032 0 525100 -515.15032 -515.15032 -1.2078863e-06 6.6148495e-06 -3.5886578e-06 -6.6498505e-06 -515.15032 0 525180 -515.15032 -515.15032 -1.0368498e-07 -8.4419249e-08 -9.839681e-08 -1.2823887e-07 -515.15032 0 Loop time of 0.894223 on 1 procs for 780 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.149656823 -515.150321961 -515.150321961 Force two-norm initial, final = 0.288421 1.54596e-10 Force max component initial, final = 0.222383 1.0139e-10 Final line search alpha, max atom move = 1 1.0139e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76552 | 0.76552 | 0.76552 | 0.0 | 85.61 Neigh | 0.02757 | 0.02757 | 0.02757 | 0.0 | 3.08 Comm | 0.025814 | 0.025814 | 0.025814 | 0.0 | 2.89 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.08 Other | | 0.07444 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24836 ave 24836 max 24836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24836 Ave neighs/atom = 214.103 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525180 -515.23471 -515.23471 -133.70518 184.04492 -191.43485 -393.72562 -515.23471 0 525200 -515.23559 -515.23559 -19.708753 -73.357225 11.073809 3.1571577 -515.23559 0 525300 -515.23574 -515.23574 2.5726455 7.5016612 -0.76284642 0.97912179 -515.23574 0 525400 -515.23574 -515.23574 -0.12691245 -1.042982 -1.6215496 2.2837943 -515.23574 0 525485 -515.23574 -515.23574 0.046319597 0.20025816 -0.0086096596 -0.052689711 -515.23574 0 Loop time of 0.360271 on 1 procs for 305 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 = -515.234713756 -515.235738352 -515.235738352 Force two-norm initial, final = 0.401777 0.000164217 Force max component initial, final = 0.311253 0.000158275 Final line search alpha, max atom move = 1 0.000158275 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2931 | 0.2931 | 0.2931 | 0.0 | 81.36 Neigh | 0.027712 | 0.027712 | 0.027712 | 0.0 | 7.69 Comm | 0.011087 | 0.011087 | 0.011087 | 0.0 | 3.08 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.09 Other | | 0.02798 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24849 ave 24849 max 24849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24849 Ave neighs/atom = 214.216 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525485 -515.33231 -515.33231 -137.82963 283.31315 -229.35027 -467.45177 -515.33231 0 525500 -515.33331 -515.33331 -72.530424 -126.0789 -36.312202 -55.200172 -515.33331 0 525600 -515.33355 -515.33355 -3.7224042 -2.4691178 -9.6111606 0.91306579 -515.33355 0 525700 -515.33355 -515.33355 -1.8248794 -0.79893713 -2.564014 -2.1116872 -515.33355 0 525800 -515.33355 -515.33355 -0.68858915 -0.69743 -0.49316574 -0.8751717 -515.33355 0 525900 -515.33355 -515.33355 -0.0095312558 0.096391611 -0.10593049 -0.01905489 -515.33355 0 526000 -515.33355 -515.33355 0.060403065 -0.083255486 0.10485452 0.15961016 -515.33355 0 526100 -515.33355 -515.33355 0.0022672779 0.01487445 -0.016458501 0.0083858852 -515.33355 0 526200 -515.33355 -515.33355 0.00016021649 -0.0030878816 -0.0060221666 0.0095906976 -515.33355 0 526300 -515.33355 -515.33355 1.843558e-06 1.8539274e-06 2.0053813e-06 1.6713653e-06 -515.33355 0 526400 -515.33355 -515.33355 1.0036809e-08 -2.4984989e-08 9.0148148e-09 4.60806e-08 -515.33355 0 526405 -515.33355 -515.33355 -2.6109411e-08 -4.8752121e-08 -5.3834256e-08 2.4258144e-08 -515.33355 0 Loop time of 1.09682 on 1 procs for 920 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.332305235 -515.333554574 -515.333554574 Force two-norm initial, final = 0.493595 6.06735e-11 Force max component initial, final = 0.369479 4.25478e-11 Final line search alpha, max atom move = 1 4.25478e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94555 | 0.94555 | 0.94555 | 0.0 | 86.21 Neigh | 0.026016 | 0.026016 | 0.026016 | 0.0 | 2.37 Comm | 0.031373 | 0.031373 | 0.031373 | 0.0 | 2.86 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.08 Other | | 0.09272 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24879 ave 24879 max 24879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24879 Ave neighs/atom = 214.474 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526405 -515.43459 -515.43459 -127.41785 373.7256 -258.13039 -497.84877 -515.43459 0 526500 -515.43585 -515.43585 -7.5601634 -9.9409404 -30.18167 17.44212 -515.43585 0 526600 -515.43586 -515.43586 0.50914143 0.10385701 0.49632069 0.92724659 -515.43586 0 526700 -515.43586 -515.43586 0.21991498 0.49653997 -0.030448085 0.19365307 -515.43586 0 526800 -515.43586 -515.43586 -2.6238328 -3.6990753 -2.7987919 -1.3736312 -515.43586 0 526851 -515.43586 -515.43586 0.0085475622 0.08381816 -0.016260659 -0.041914814 -515.43586 0 Loop time of 0.538133 on 1 procs for 446 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 = -515.434585086 -515.435855585 -515.435855585 Force two-norm initial, final = 0.554442 8.49535e-05 Force max component initial, final = 0.393443 6.62185e-05 Final line search alpha, max atom move = 1 6.62185e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44066 | 0.44066 | 0.44066 | 0.0 | 81.89 Neigh | 0.037246 | 0.037246 | 0.037246 | 0.0 | 6.92 Comm | 0.016291 | 0.016291 | 0.016291 | 0.0 | 3.03 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.08 Other | | 0.04344 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526851 -515.53208 -515.53208 -103.7802 441.27875 -274.07765 -478.54169 -515.53208 0 526900 -515.53311 -515.53311 -2.4341842 4.6834743 -21.537959 9.551932 -515.53311 0 527000 -515.53315 -515.53315 0.60975225 -1.5909082 4.4569803 -1.0368153 -515.53315 0 527100 -515.53315 -515.53315 0.27604905 -0.50857764 1.0423835 0.29434128 -515.53315 0 527200 -515.53315 -515.53315 0.30078532 0.17064179 0.45385107 0.27786308 -515.53315 0 527300 -515.53315 -515.53315 0.029855139 -0.00019843832 0.010903232 0.078860623 -515.53315 0 527400 -515.53315 -515.53315 -4.5697085e-05 6.1502392e-05 0.00010178259 -0.00030037624 -515.53315 0 527500 -515.53315 -515.53315 -6.7934661e-08 1.8499186e-06 9.6854188e-07 -3.0222645e-06 -515.53315 0 527573 -515.53315 -515.53315 -3.5816482e-09 1.2927008e-07 -3.4854256e-07 2.0852753e-07 -515.53315 0 Loop time of 0.813904 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.532076697 -515.533152419 -515.533152419 Force two-norm initial, final = 0.575167 3.47997e-10 Force max component initial, final = 0.378129 2.75411e-10 Final line search alpha, max atom move = 1 2.75411e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69142 | 0.69142 | 0.69142 | 0.0 | 84.95 Neigh | 0.031742 | 0.031742 | 0.031742 | 0.0 | 3.90 Comm | 0.02375 | 0.02375 | 0.02375 | 0.0 | 2.92 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.09 Other | | 0.06613 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24900 ave 24900 max 24900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24900 Ave neighs/atom = 214.655 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527573 -515.61443 -515.61443 -70.622527 471.03286 -274.26923 -408.63121 -515.61443 0 527600 -515.6151 -515.6151 -6.7307702 7.0465591 -26.960959 -0.27791078 -515.6151 0 527700 -515.61516 -515.61516 -0.87753219 0.18169546 -1.2988672 -1.5154249 -515.61516 0 527800 -515.61516 -515.61516 -0.25538713 -0.16798422 -0.16760798 -0.43056917 -515.61516 0 527900 -515.61516 -515.61516 -0.052883462 -0.06368017 -0.029133572 -0.065836646 -515.61516 0 528000 -515.61516 -515.61516 -0.00053293904 -0.00092062447 -0.0011640917 0.00048589907 -515.61516 0 528062 -515.61516 -515.61516 0.00025256902 0.00012965302 0.0013692547 -0.0007412007 -515.61516 0 Loop time of 0.561225 on 1 procs for 489 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.614425719 -515.615155792 -515.615155792 Force two-norm initial, final = 0.549514 1.24474e-06 Force max component initial, final = 0.372151 1.08188e-06 Final line search alpha, max atom move = 1 1.08188e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4809 | 0.4809 | 0.4809 | 0.0 | 85.69 Neigh | 0.017231 | 0.017231 | 0.017231 | 0.0 | 3.07 Comm | 0.016174 | 0.016174 | 0.016174 | 0.0 | 2.88 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.08 Other | | 0.04635 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 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 : 528062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528062 -515.67148 -515.67148 -32.501158 453.08471 -257.44314 -293.14504 -515.67148 0 528100 -515.67181 -515.67181 56.081578 46.480604 102.15521 19.608921 -515.67181 0 528200 -515.67184 -515.67184 0.20618341 1.2693893 -0.37446415 -0.27637493 -515.67184 0 528300 -515.67184 -515.67184 0.58061344 -1.2267527 0.99505508 1.973538 -515.67184 0 528400 -515.67184 -515.67184 0.005997419 -0.10133065 0.077847083 0.041475825 -515.67184 0 528500 -515.67184 -515.67184 0.0014830266 0.0015559736 -0.0011132252 0.0040063313 -515.67184 0 528600 -515.67184 -515.67184 6.115307e-05 6.8576538e-05 5.3400147e-05 6.1482525e-05 -515.67184 0 528700 -515.67184 -515.67184 2.6815912e-08 2.1622729e-06 2.7668868e-07 -2.3585138e-06 -515.67184 0 528718 -515.67184 -515.67184 1.7556124e-06 1.171758e-06 2.3063699e-06 1.7887093e-06 -515.67184 0 Loop time of 0.739332 on 1 procs for 656 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.671484825 -515.671838733 -515.671838733 Force two-norm initial, final = 0.477687 2.89645e-09 Force max component initial, final = 0.35794 1.82223e-09 Final line search alpha, max atom move = 1 1.82223e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63734 | 0.63734 | 0.63734 | 0.0 | 86.20 Neigh | 0.018011 | 0.018011 | 0.018011 | 0.0 | 2.44 Comm | 0.021159 | 0.021159 | 0.021159 | 0.0 | 2.86 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.09 Other | | 0.06203 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24922 ave 24922 max 24922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24922 Ave neighs/atom = 214.845 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 : 528718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528718 -515.69453 -515.69453 6.3605407 384.80044 -224.54751 -141.17131 -515.69453 0 528800 -515.69462 -515.69462 4.2297889 0.71080117 6.2748832 5.7036822 -515.69462 0 528900 -515.69462 -515.69462 0.31840474 2.194768 -1.097291 -0.14226272 -515.69462 0 529000 -515.69462 -515.69462 0.26952818 0.69776159 0.2287831 -0.11796016 -515.69462 0 529100 -515.69462 -515.69462 0.043344787 -0.035428587 -0.29499056 0.4604535 -515.69462 0 529200 -515.69462 -515.69462 0.011557174 0.0055532025 0.021104038 0.0080142799 -515.69462 0 529300 -515.69462 -515.69462 4.37268e-05 6.3250335e-05 4.8086023e-05 1.9844041e-05 -515.69462 0 529400 -515.69462 -515.69462 5.7658572e-08 1.3945432e-07 -9.145717e-08 1.2497857e-07 -515.69462 0 529498 -515.69462 -515.69462 1.4309121e-08 4.5070301e-08 5.8043281e-08 -6.0186218e-08 -515.69462 0 Loop time of 0.868805 on 1 procs for 780 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.694526058 -515.694617212 -515.694617212 Force two-norm initial, final = 0.370082 8.12931e-11 Force max component initial, final = 0.303981 4.75481e-11 Final line search alpha, max atom move = 1 4.75481e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76107 | 0.76107 | 0.76107 | 0.0 | 87.60 Neigh | 0.0071821 | 0.0071821 | 0.0071821 | 0.0 | 0.83 Comm | 0.024156 | 0.024156 | 0.024156 | 0.0 | 2.78 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.08 Other | | 0.0755 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 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 : 529498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529498 -515.6774 -515.6774 41.571876 270.52269 -180.85667 35.049613 -515.6774 0 529500 -515.67742 -515.67742 7.1329273 -2.5801358 16.975094 7.0038235 -515.67742 0 529600 -515.67747 -515.67747 0.77875649 0.78232435 0.81685663 0.73708848 -515.67747 0 529700 -515.67747 -515.67747 -0.042261601 -0.14079288 0.032902247 -0.018894166 -515.67747 0 529800 -515.67747 -515.67747 -0.01315054 -0.023005782 -0.020016949 0.00357111 -515.67747 0 529900 -515.67747 -515.67747 -1.9200399e-05 -2.36078e-05 -1.8162856e-05 -1.583054e-05 -515.67747 0 529998 -515.67747 -515.67747 1.3132375e-08 2.083532e-08 1.5244339e-08 3.3174667e-09 -515.67747 0 Loop time of 0.673086 on 1 procs for 500 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.677399233 -515.6774689 -515.6774689 Force two-norm initial, final = 0.261537 2.49446e-11 Force max component initial, final = 0.213703 1.64577e-11 Final line search alpha, max atom move = 1 1.64577e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57362 | 0.57362 | 0.57362 | 0.0 | 85.22 Neigh | 0.0032303 | 0.0032303 | 0.0032303 | 0.0 | 0.48 Comm | 0.015806 | 0.015806 | 0.015806 | 0.0 | 2.35 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.07 Other | | 0.07986 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24893 ave 24893 max 24893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24893 Ave neighs/atom = 214.595 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 : 529998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529998 -515.61747 -515.61747 70.959354 123.02188 -133.2401 223.09628 -515.61747 0 530000 -515.61749 -515.61749 39.848156 32.538526 115.29289 -28.286949 -515.61749 0 530100 -515.61784 -515.61784 -2.9454105 -2.5640851 -0.075340221 -6.1968062 -515.61784 0 530200 -515.61784 -515.61784 -2.7873798 -2.2417379 -3.0324069 -3.0879946 -515.61784 0 530300 -515.61784 -515.61784 -1.0982149 -1.2831287 -0.78667788 -1.224838 -515.61784 0 530400 -515.61784 -515.61784 -0.18219262 -0.54534837 -0.32868859 0.32745912 -515.61784 0 530500 -515.61784 -515.61784 -0.25648132 -0.18686087 -0.23478574 -0.34779734 -515.61784 0 530553 -515.61784 -515.61784 -0.009171957 0.004960617 -0.0070782442 -0.025398244 -515.61784 0 Loop time of 0.606028 on 1 procs for 555 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.617470409 -515.617839251 -515.617839251 Force two-norm initial, final = 0.246251 3.84586e-05 Force max component initial, final = 0.176243 2.00637e-05 Final line search alpha, max atom move = 1 2.00637e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52767 | 0.52767 | 0.52767 | 0.0 | 87.07 Neigh | 0.0090225 | 0.0090225 | 0.0090225 | 0.0 | 1.49 Comm | 0.017239 | 0.017239 | 0.017239 | 0.0 | 2.84 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.09 Other | | 0.05145 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24880 ave 24880 max 24880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24880 Ave neighs/atom = 214.483 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 : 530553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530553 -515.51608 -515.51608 99.343765 -32.769892 -83.839987 414.64117 -515.51608 0 530600 -515.51708 -515.51708 -6.2332874 1.5729883 -15.793331 -4.4795194 -515.51708 0 530700 -515.5171 -515.5171 -1.0260748 0.037214825 2.7803726 -5.895812 -515.5171 0 530800 -515.5171 -515.5171 -0.61877322 -2.8324692 -0.39474302 1.3708926 -515.5171 0 530900 -515.5171 -515.5171 -0.26771698 -0.074786806 -1.1023741 0.37400999 -515.5171 0 531000 -515.5171 -515.5171 -0.14067251 -0.029956169 -0.22806069 -0.16400067 -515.5171 0 531100 -515.5171 -515.5171 -6.0565267e-05 -6.8007579e-05 -9.1777803e-05 -2.1910419e-05 -515.5171 0 531200 -515.5171 -515.5171 -5.9235446e-05 -3.3909697e-05 -5.9050921e-06 -0.00013789155 -515.5171 0 531300 -515.5171 -515.5171 -1.0847087e-06 -1.6955596e-07 -1.8158105e-06 -1.2687598e-06 -515.5171 0 531400 -515.5171 -515.5171 -1.5919686e-08 -7.8885096e-10 6.9312531e-09 -5.390146e-08 -515.5171 0 531406 -515.5171 -515.5171 -1.846571e-09 -1.2342268e-08 -1.7597894e-08 2.4400449e-08 -515.5171 0 Loop time of 0.972873 on 1 procs for 853 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 = -515.516084911 -515.517097878 -515.517097878 Force two-norm initial, final = 0.36787 2.72128e-11 Force max component initial, final = 0.327582 1.92759e-11 Final line search alpha, max atom move = 1 1.92759e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83144 | 0.83144 | 0.83144 | 0.0 | 85.46 Neigh | 0.021713 | 0.021713 | 0.021713 | 0.0 | 2.23 Comm | 0.026718 | 0.026718 | 0.026718 | 0.0 | 2.75 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.08 Other | | 0.09202 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24861 ave 24861 max 24861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24861 Ave neighs/atom = 214.319 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 : 531406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531406 -515.37853 -515.37853 131.49008 -170.78567 -35.036281 600.29219 -515.37853 0 531500 -515.38049 -515.38049 -46.147126 -47.323683 -27.850183 -63.26751 -515.38049 0 531600 -515.3805 -515.3805 -0.44190539 1.020546 -1.139367 -1.2068952 -515.3805 0 531700 -515.3805 -515.3805 -0.86586909 -0.5700743 -0.4459119 -1.5816211 -515.3805 0 531800 -515.3805 -515.3805 -0.27665776 -1.5370886 -0.68353786 1.3906532 -515.3805 0 531900 -515.3805 -515.3805 0.067525175 0.091657398 -0.077242339 0.18816047 -515.3805 0 532000 -515.3805 -515.3805 0.0163882 0.053069664 0.0061071817 -0.010012246 -515.3805 0 532100 -515.3805 -515.3805 0.0055630818 0.00051666001 0.013604513 0.0025680725 -515.3805 0 532200 -515.3805 -515.3805 -2.7824984e-06 4.4364147e-05 2.4632921e-05 -7.7344564e-05 -515.3805 0 532300 -515.3805 -515.3805 -4.7069031e-07 -5.4574017e-07 -3.086318e-07 -5.5769895e-07 -515.3805 0 532400 -515.3805 -515.3805 -1.6868422e-08 -3.017034e-08 9.3884403e-09 -2.9823366e-08 -515.3805 0 532425 -515.3805 -515.3805 7.8269079e-09 1.4244098e-08 -5.4966452e-09 1.4733271e-08 -515.3805 0 Loop time of 1.13102 on 1 procs for 1019 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 = -515.378534236 -515.380500695 -515.380500695 Force two-norm initial, final = 0.534352 1.82693e-11 Force max component initial, final = 0.474302 1.16398e-11 Final line search alpha, max atom move = 1 1.16398e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97892 | 0.97892 | 0.97892 | 0.0 | 86.55 Neigh | 0.025295 | 0.025295 | 0.025295 | 0.0 | 2.24 Comm | 0.032104 | 0.032104 | 0.032104 | 0.0 | 2.84 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.08 Other | | 0.09355 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24837 ave 24837 max 24837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24837 Ave neighs/atom = 214.112 Neighbor list builds = 53 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532425 -515.21353 -515.21353 168.71352 -270.04948 9.5492333 766.64082 -515.21353 0 532500 -515.21661 -515.21661 11.905533 -0.45624038 28.724632 7.4482071 -515.21661 0 532600 -515.21665 -515.21665 -1.2023853 -0.91098985 -1.2761804 -1.4199855 -515.21665 0 532700 -515.21665 -515.21665 -0.061373249 -0.11873592 -0.088128899 0.022745073 -515.21665 0 532800 -515.21665 -515.21665 0.0014340703 0.074622232 -0.0064944917 -0.06382553 -515.21665 0 532900 -515.21665 -515.21665 7.950752e-06 3.1756179e-05 4.2811715e-05 -5.0715639e-05 -515.21665 0 533000 -515.21665 -515.21665 1.0668058e-06 -1.6940647e-05 5.9219625e-06 1.4219102e-05 -515.21665 0 533099 -515.21665 -515.21665 -8.5920252e-09 -9.0456593e-09 -2.9677273e-09 -1.3762689e-08 -515.21665 0 Loop time of 0.819427 on 1 procs for 674 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.213531317 -515.216650642 -515.216650642 Force two-norm initial, final = 0.68881 1.66108e-11 Force max component initial, final = 0.605831 1.08745e-11 Final line search alpha, max atom move = 1 1.08745e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70739 | 0.70739 | 0.70739 | 0.0 | 86.33 Neigh | 0.02601 | 0.02601 | 0.02601 | 0.0 | 3.17 Comm | 0.022208 | 0.022208 | 0.022208 | 0.0 | 2.71 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.07 Other | | 0.06308 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24849 ave 24849 max 24849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24849 Ave neighs/atom = 214.216 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 : 533099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533099 -515.03225 -515.03225 213.10746 -313.95063 47.441276 905.83173 -515.03225 0 533100 -515.03242 -515.03242 -242.04131 -268.91816 -194.69258 -262.51319 -515.03242 0 533200 -515.03657 -515.03657 34.734795 40.746459 29.156455 34.301472 -515.03657 0 533300 -515.03658 -515.03658 2.2583332 5.337499 0.30117755 1.1363229 -515.03658 0 533400 -515.03658 -515.03658 1.2774418 4.171662 -2.0511846 1.711848 -515.03658 0 533500 -515.03658 -515.03658 -0.023388674 -0.031260958 0.049425671 -0.088330735 -515.03658 0 533600 -515.03658 -515.03658 -0.046388536 -0.065506104 -0.043490534 -0.030168969 -515.03658 0 533700 -515.03658 -515.03658 -6.458766e-05 -0.0015720023 0.00081899907 0.00055924022 -515.03658 0 533800 -515.03658 -515.03658 -5.8396997e-07 -4.6661531e-06 -7.3953414e-08 2.9881966e-06 -515.03658 0 533900 -515.03658 -515.03658 -1.3106384e-09 6.9547122e-08 8.3094285e-08 -1.5657332e-07 -515.03658 0 533909 -515.03658 -515.03658 -8.8363665e-09 -1.1430966e-08 2.94433e-09 -1.8022463e-08 -515.03658 0 Loop time of 0.945663 on 1 procs for 810 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.032251009 -515.036580783 -515.036580783 Force two-norm initial, final = 0.809642 2.65011e-11 Force max component initial, final = 0.715982 1.42436e-11 Final line search alpha, max atom move = 1 1.42436e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78531 | 0.78531 | 0.78531 | 0.0 | 83.04 Neigh | 0.054073 | 0.054073 | 0.054073 | 0.0 | 5.72 Comm | 0.028471 | 0.028471 | 0.028471 | 0.0 | 3.01 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.08 Other | | 0.07684 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24834 ave 24834 max 24834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24834 Ave neighs/atom = 214.086 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533909 -514.96657 -514.96657 143.32123 57.591516 -114.38941 486.76158 -514.96657 0 534000 -514.96744 -514.96744 -10.04742 15.381058 -34.158628 -11.364691 -514.96744 0 534100 -514.96746 -514.96746 0.047161873 0.035934651 -0.17586403 0.281415 -514.96746 0 534200 -514.96746 -514.96746 -0.11128949 -0.22467345 -0.58788086 0.47868584 -514.96746 0 534300 -514.96746 -514.96746 -0.00034856288 -0.1239627 0.089096959 0.03382005 -514.96746 0 534341 -514.96746 -514.96746 0.0054255292 0.002896413 -0.0051340878 0.018514262 -514.96746 0 Loop time of 0.544027 on 1 procs for 432 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 = -514.966567545 -514.967461155 -514.967461155 Force two-norm initial, final = 0.413746 2.19597e-05 Force max component initial, final = 0.384858 1.46377e-05 Final line search alpha, max atom move = 1 1.46377e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43888 | 0.43888 | 0.43888 | 0.0 | 80.67 Neigh | 0.047443 | 0.047443 | 0.047443 | 0.0 | 8.72 Comm | 0.016252 | 0.016252 | 0.016252 | 0.0 | 2.99 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.08 Other | | 0.04094 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24816 ave 24816 max 24816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24816 Ave neighs/atom = 213.931 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534341 -514.77059 -514.77059 307.4782 -252.1921 80.592715 1094.034 -514.77059 0 534400 -514.77692 -514.77692 6.23434 -45.135566 56.97 6.8685853 -514.77692 0 534500 -514.77705 -514.77705 -1.6747001 -6.9961394 2.5190558 -0.5470167 -514.77705 0 534600 -514.77705 -514.77705 -0.69744753 -0.45873077 -1.006869 -0.62674282 -514.77705 0 534700 -514.77705 -514.77705 0.012567071 -0.26922616 0.35450077 -0.047573395 -514.77705 0 534800 -514.77705 -514.77705 -0.046539321 -0.067998871 0.043546174 -0.11516527 -514.77705 0 534900 -514.77705 -514.77705 -0.00033722158 -0.0017113795 0.00096825291 -0.00026853815 -514.77705 0 534987 -514.77705 -514.77705 9.592244e-07 7.7625069e-07 2.2232903e-06 -1.2186783e-07 -514.77705 0 Loop time of 0.755248 on 1 procs for 646 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 = -514.770592062 -514.777049309 -514.777049309 Force two-norm initial, final = 0.947615 2.72912e-09 Force max component initial, final = 0.865147 1.75877e-09 Final line search alpha, max atom move = 1 1.75877e-09 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63886 | 0.63886 | 0.63886 | 0.0 | 84.59 Neigh | 0.034634 | 0.034634 | 0.034634 | 0.0 | 4.59 Comm | 0.021356 | 0.021356 | 0.021356 | 0.0 | 2.83 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.08 Other | | 0.05964 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534987 -514.59123 -514.59123 363.01007 -167.53056 105.58802 1150.9728 -514.59123 0 535000 -514.59669 -514.59669 210.31383 334.85411 -244.50982 540.59721 -514.59669 0 535100 -514.59845 -514.59845 -29.585036 -4.6743653 -55.217754 -28.862989 -514.59845 0 535200 -514.59853 -514.59853 -18.554981 -10.29355 -19.930886 -25.440509 -514.59853 0 535300 -514.59853 -514.59853 -2.3700268 -1.9647841 -1.7714867 -3.3738095 -514.59853 0 535400 -514.59853 -514.59853 -0.019411 -0.28592315 0.12833554 0.099354607 -514.59853 0 535500 -514.59853 -514.59853 0.0040086927 -0.030021192 0.013838256 0.028209014 -514.59853 0 535600 -514.59853 -514.59853 0.025268784 0.034050535 0.0058055823 0.035950233 -514.59853 0 535700 -514.59853 -514.59853 -0.00029682032 0.0028089969 0.010831264 -0.014530722 -514.59853 0 535800 -514.59853 -514.59853 -6.6507173e-05 -8.1169735e-05 -6.2883169e-05 -5.5468613e-05 -514.59853 0 535900 -514.59853 -514.59853 6.7110563e-10 1.6623348e-08 1.1588176e-08 -2.6198207e-08 -514.59853 0 535913 -514.59853 -514.59853 -4.3543802e-08 -5.124514e-08 -5.7741292e-10 -7.8808853e-08 -514.59853 0 Loop time of 1.16429 on 1 procs for 926 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.591226587 -514.598530306 -514.598530306 Force two-norm initial, final = 0.980434 7.53681e-11 Force max component initial, final = 0.910596 6.23491e-11 Final line search alpha, max atom move = 1 6.23491e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97761 | 0.97761 | 0.97761 | 0.0 | 83.97 Neigh | 0.067553 | 0.067553 | 0.067553 | 0.0 | 5.80 Comm | 0.031862 | 0.031862 | 0.031862 | 0.0 | 2.74 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.08 Other | | 0.08614 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24784 ave 24784 max 24784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24784 Ave neighs/atom = 213.655 Neighbor list builds = 128 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535913 -514.43484 -514.43484 397.39658 -59.078453 114.07814 1137.1901 -514.43484 0 536000 -514.44219 -514.44219 37.412321 136.72349 58.07519 -82.561717 -514.44219 0 536100 -514.44223 -514.44223 -1.7238832 -2.1280661 -1.1656422 -1.8779413 -514.44223 0 536200 -514.44223 -514.44223 0.81007226 1.0920234 0.42608116 0.91211224 -514.44223 0 536300 -514.44223 -514.44223 -0.59704772 -0.73619741 -0.22784681 -0.82709894 -514.44223 0 536400 -514.44223 -514.44223 0.023398632 0.041767827 0.035537704 -0.007109636 -514.44223 0 536500 -514.44223 -514.44223 0.015002116 0.0057468791 0.01793245 0.021327018 -514.44223 0 536517 -514.44223 -514.44223 -0.017586937 -0.046592403 0.083144355 -0.089312762 -514.44223 0 Loop time of 0.709666 on 1 procs for 604 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.434837643 -514.442231389 -514.442231389 Force two-norm initial, final = 0.958216 0.000112821 Force max component initial, final = 0.900211 7.07036e-05 Final line search alpha, max atom move = 1 7.07036e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57501 | 0.57501 | 0.57501 | 0.0 | 81.03 Neigh | 0.058511 | 0.058511 | 0.058511 | 0.0 | 8.24 Comm | 0.021481 | 0.021481 | 0.021481 | 0.0 | 3.03 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.08 Other | | 0.05398 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24784 ave 24784 max 24784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24784 Ave neighs/atom = 213.655 Neighbor list builds = 122 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536517 -514.3082 -514.3082 398.35056 42.983292 104.6698 1047.3986 -514.3082 0 536600 -514.31469 -514.31469 -9.4313743 -62.030928 43.21688 -9.480075 -514.31469 0 536700 -514.31475 -514.31475 3.8493872 1.4474551 2.9543173 7.1463893 -514.31475 0 536800 -514.31475 -514.31475 1.2815029 3.9978998 -1.0971092 0.94371802 -514.31475 0 536900 -514.31475 -514.31475 0.52677457 1.3651964 0.73068331 -0.51555604 -514.31475 0 537000 -514.31475 -514.31475 0.12954965 0.35878384 0.057561341 -0.027696223 -514.31475 0 537100 -514.31475 -514.31475 0.041499253 0.072089499 0.02137844 0.03102982 -514.31475 0 537131 -514.31475 -514.31475 -0.044153843 -0.070346073 -0.077230854 0.015115397 -514.31475 0 Loop time of 0.72843 on 1 procs for 614 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 = -514.308195262 -514.314750953 -514.314750953 Force two-norm initial, final = 0.879686 0.000112603 Force max component initial, final = 0.829681 6.12164e-05 Final line search alpha, max atom move = 1 6.12164e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59988 | 0.59988 | 0.59988 | 0.0 | 82.35 Neigh | 0.050123 | 0.050123 | 0.050123 | 0.0 | 6.88 Comm | 0.021228 | 0.021228 | 0.021228 | 0.0 | 2.91 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.08 Other | | 0.05651 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24780 ave 24780 max 24780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24780 Ave neighs/atom = 213.621 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537131 -514.21365 -514.21365 362.60073 117.00016 82.37102 888.43102 -514.21365 0 537200 -514.21829 -514.21829 -6.0748853 -19.12238 9.2469451 -8.3492205 -514.21829 0 537300 -514.21858 -514.21858 1.1938097 1.9768837 2.1769493 -0.57240388 -514.21858 0 537400 -514.21859 -514.21859 -0.69825661 0.72116439 -0.61862853 -2.1973057 -514.21859 0 537500 -514.21859 -514.21859 0.087025705 -0.82649724 0.67184465 0.4157297 -514.21859 0 537600 -514.21859 -514.21859 -0.076349575 -0.027680166 -0.0677995 -0.13356906 -514.21859 0 537700 -514.21859 -514.21859 -0.024177211 -0.042276526 -0.039934818 0.0096797128 -514.21859 0 537800 -514.21859 -514.21859 -0.0013592316 -0.0025931614 0.0014085201 -0.0028930536 -514.21859 0 537900 -514.21859 -514.21859 -0.00016662894 0.0012611636 -0.0012515295 -0.00050952093 -514.21859 0 537911 -514.21859 -514.21859 3.1063264e-05 1.5877295e-05 6.4409319e-05 1.2903179e-05 -514.21859 0 Loop time of 0.907723 on 1 procs for 780 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 = -514.213653609 -514.218586241 -514.218586241 Force two-norm initial, final = 0.749257 1.20443e-07 Force max component initial, final = 0.704244 5.10881e-08 Final line search alpha, max atom move = 1 5.10881e-08 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76457 | 0.76457 | 0.76457 | 0.0 | 84.23 Neigh | 0.041803 | 0.041803 | 0.041803 | 0.0 | 4.61 Comm | 0.025562 | 0.025562 | 0.025562 | 0.0 | 2.82 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.08 Other | | 0.07487 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24764 ave 24764 max 24764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24764 Ave neighs/atom = 213.483 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537911 -514.1501 -514.1501 291.78033 146.17053 55.585867 673.58459 -514.1501 0 538000 -514.15302 -514.15302 -2.8438039 3.729394 -14.073438 1.8126319 -514.15302 0 538100 -514.15305 -514.15305 1.6554606 2.4358351 5.2913674 -2.7608207 -514.15305 0 538200 -514.15305 -514.15305 0.082620349 -0.36639878 0.45288242 0.16137741 -514.15305 0 538300 -514.15305 -514.15305 0.08380938 0.12371715 0.0366159 0.091095087 -514.15305 0 538400 -514.15305 -514.15305 0.00010801181 -0.00062780106 -0.00077180856 0.001723645 -514.15305 0 538500 -514.15305 -514.15305 1.4620737e-06 -1.1714531e-05 -1.1364596e-05 2.7465348e-05 -514.15305 0 538600 -514.15305 -514.15305 1.5833046e-07 1.969359e-07 2.3889595e-07 3.9159522e-08 -514.15305 0 538686 -514.15305 -514.15305 4.883252e-09 1.189485e-09 8.838788e-09 4.621483e-09 -514.15305 0 Loop time of 0.944175 on 1 procs for 775 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 = -514.150103204 -514.153052456 -514.153052456 Force two-norm initial, final = 0.574077 8.91297e-12 Force max component initial, final = 0.534285 7.0146e-12 Final line search alpha, max atom move = 1 7.0146e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79966 | 0.79966 | 0.79966 | 0.0 | 84.69 Neigh | 0.045236 | 0.045236 | 0.045236 | 0.0 | 4.79 Comm | 0.026071 | 0.026071 | 0.026071 | 0.0 | 2.76 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.08 Other | | 0.07235 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24752 ave 24752 max 24752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24752 Ave neighs/atom = 213.379 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538686 -514.11484 -514.11484 190.43412 123.16851 28.57343 419.56043 -514.11484 0 538700 -514.1156 -514.1156 56.240756 102.12047 48.700191 17.901609 -514.1156 0 538800 -514.11602 -514.11602 1.4494406 -9.5005075 8.5574978 5.2913315 -514.11602 0 538900 -514.11603 -514.11603 -6.2483958 -19.229916 3.1871888 -2.7024599 -514.11603 0 539000 -514.11603 -514.11603 0.11399068 0.11453708 0.10884428 0.11859069 -514.11603 0 539093 -514.11603 -514.11603 0.0089171256 0.024894881 0.0011214207 0.00073507453 -514.11603 0 Loop time of 0.512861 on 1 procs for 407 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.114844126 -514.116026157 -514.116026157 Force two-norm initial, final = 0.362779 1.99988e-05 Force max component initial, final = 0.33297 1.97625e-05 Final line search alpha, max atom move = 1 1.97625e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41486 | 0.41486 | 0.41486 | 0.0 | 80.89 Neigh | 0.042362 | 0.042362 | 0.042362 | 0.0 | 8.26 Comm | 0.015449 | 0.015449 | 0.015449 | 0.0 | 3.01 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.08 Other | | 0.03971 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24739 ave 24739 max 24739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24739 Ave neighs/atom = 213.267 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539093 -514.10528 -514.10528 65.614133 52.880974 1.057103 142.90432 -514.10528 0 539100 -514.10535 -514.10535 -6.237809 -40.697169 -3.7329104 25.716653 -514.10535 0 539200 -514.10543 -514.10543 -9.80691 -7.2558993 -12.623867 -9.5409638 -514.10543 0 539300 -514.10543 -514.10543 -2.2693565 -1.6677646 -1.085597 -4.0547079 -514.10543 0 539400 -514.10543 -514.10543 -1.0543497 -0.32313314 -2.382264 -0.45765193 -514.10543 0 539500 -514.10544 -514.10544 -1.5398853 -3.7444483 -0.38642672 -0.48878072 -514.10544 0 539600 -514.10544 -514.10544 -1.7363502 -2.0208228 -2.2207535 -0.9674743 -514.10544 0 539700 -514.10544 -514.10544 -0.13684961 0.14907675 -0.21478482 -0.34484076 -514.10544 0 539800 -514.10544 -514.10544 0.92350986 2.1492873 -2.4781337 3.099376 -514.10544 0 539900 -514.10544 -514.10544 0.0026047256 0.008869063 0.025127961 -0.026182848 -514.10544 0 540000 -514.10544 -514.10544 0.000501888 -0.00025426632 0.0016416221 0.00011830826 -514.10544 0 540100 -514.10544 -514.10544 4.9069516e-06 4.8991582e-06 6.2204906e-06 3.6012061e-06 -514.10544 0 540200 -514.10544 -514.10544 2.4552767e-08 -9.7763438e-08 1.5595947e-07 1.5462265e-08 -514.10544 0 540282 -514.10544 -514.10544 -2.8786123e-08 -4.1946673e-08 -2.8849976e-08 -1.5561721e-08 -514.10544 0 Loop time of 1.47339 on 1 procs for 1189 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.10527608 -514.105436424 -514.105436424 Force two-norm initial, final = 0.126396 4.43968e-11 Force max component initial, final = 0.113451 3.33041e-11 Final line search alpha, max atom move = 1 3.33041e-11 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2954 | 1.2954 | 1.2954 | 0.0 | 87.92 Neigh | 0.014715 | 0.014715 | 0.014715 | 0.0 | 1.00 Comm | 0.035941 | 0.035941 | 0.035941 | 0.0 | 2.44 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.08 Other | | 0.126 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24727 ave 24727 max 24727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24727 Ave neighs/atom = 213.164 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540282 -514.12022 -514.12022 -67.332747 -37.317837 -26.740096 -137.94031 -514.12022 0 540300 -514.12035 -514.12035 19.851678 21.426308 17.026427 21.102299 -514.12035 0 540400 -514.12041 -514.12041 1.5046842 10.464225 0.29723843 -6.2474104 -514.12041 0 540500 -514.12042 -514.12042 0.29710164 -1.3688261 2.3293843 -0.069253345 -514.12042 0 540600 -514.12042 -514.12042 -0.035282843 -0.16658384 0.11592566 -0.05519035 -514.12042 0 540700 -514.12042 -514.12042 -0.0090712961 -0.00076914453 -0.013323551 -0.013121192 -514.12042 0 540800 -514.12042 -514.12042 -8.8446979e-06 -0.00014277146 9.3294436e-05 2.2942931e-05 -514.12042 0 540900 -514.12042 -514.12042 -3.5343518e-08 3.2830392e-08 3.3123518e-07 -4.7009613e-07 -514.12042 0 Loop time of 0.738714 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 = -514.120217828 -514.120415174 -514.120415174 Force two-norm initial, final = 0.123566 5.81363e-10 Force max component initial, final = 0.109522 3.73239e-10 Final line search alpha, max atom move = 1 3.73239e-10 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63515 | 0.63515 | 0.63515 | 0.0 | 85.98 Neigh | 0.02198 | 0.02198 | 0.02198 | 0.0 | 2.98 Comm | 0.020517 | 0.020517 | 0.020517 | 0.0 | 2.78 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.08 Other | | 0.06034 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24715 ave 24715 max 24715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24715 Ave neighs/atom = 213.06 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 : 540900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540900 -514.16045 -514.16045 -191.13774 -114.02455 -53.087057 -406.3016 -514.16045 0 541000 -514.16167 -514.16167 -22.006893 -40.810162 -18.986995 -6.2235215 -514.16167 0 541100 -514.1617 -514.1617 -0.73718009 -3.4798559 -0.33119699 1.5995126 -514.1617 0 541200 -514.1617 -514.1617 0.46647191 1.5208742 -1.5934961 1.4720375 -514.1617 0 541300 -514.1617 -514.1617 -0.02400733 0.14616871 -0.13011578 -0.088074925 -514.1617 0 541400 -514.1617 -514.1617 0.0001911152 -0.014971012 0.021138942 -0.0055945843 -514.1617 0 541500 -514.1617 -514.1617 -2.2567589e-05 -5.6957319e-05 2.3263872e-05 -3.4009319e-05 -514.1617 0 541600 -514.1617 -514.1617 1.1388822e-06 -6.9782731e-07 1.9424974e-06 2.1719764e-06 -514.1617 0 541700 -514.1617 -514.1617 1.9384877e-08 1.9581545e-08 2.3937627e-08 1.4635459e-08 -514.1617 0 541725 -514.1617 -514.1617 -1.0838981e-08 9.9764031e-09 -3.4239372e-09 -3.906941e-08 -514.1617 0 Loop time of 0.970802 on 1 procs for 825 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.160446253 -514.161697342 -514.161697342 Force two-norm initial, final = 0.354997 3.54681e-11 Force max component initial, final = 0.322556 3.10146e-11 Final line search alpha, max atom move = 1 3.10146e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81359 | 0.81359 | 0.81359 | 0.0 | 83.81 Neigh | 0.052056 | 0.052056 | 0.052056 | 0.0 | 5.36 Comm | 0.028013 | 0.028013 | 0.028013 | 0.0 | 2.89 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.08 Other | | 0.07623 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24723 ave 24723 max 24723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24723 Ave neighs/atom = 213.129 Neighbor list builds = 104 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541725 -514.22811 -514.22811 -294.09246 -150.4404 -77.911159 -653.92581 -514.22811 0 541800 -514.23089 -514.23089 -41.57173 -31.284692 13.097196 -106.52769 -514.23089 0 541900 -514.23111 -514.23111 -11.100457 3.6987636 -22.885376 -14.114759 -514.23111 0 542000 -514.23111 -514.23111 4.0517243 -0.98052387 6.9460186 6.189678 -514.23111 0 542100 -514.23111 -514.23111 1.7352766 1.8153701 2.0832319 1.3072279 -514.23111 0 542200 -514.23111 -514.23111 -0.3995282 -0.6501512 -0.016929166 -0.53150424 -514.23111 0 542300 -514.23111 -514.23111 0.014267622 0.0092487258 0.019971216 0.013582924 -514.23111 0 542361 -514.23111 -514.23111 -0.00038383455 -0.00033988627 0.00028950866 -0.001101126 -514.23111 0 Loop time of 0.776914 on 1 procs for 636 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 = -514.228107184 -514.231112619 -514.231112619 Force two-norm initial, final = 0.563226 9.61604e-07 Force max component initial, final = 0.518963 8.7379e-07 Final line search alpha, max atom move = 1 8.7379e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63923 | 0.63923 | 0.63923 | 0.0 | 82.28 Neigh | 0.054067 | 0.054067 | 0.054067 | 0.0 | 6.96 Comm | 0.023001 | 0.023001 | 0.023001 | 0.0 | 2.96 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.08 Other | | 0.05986 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24731 ave 24731 max 24731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24731 Ave neighs/atom = 213.198 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542361 -514.32567 -514.32567 -376.82577 -144.33309 -102.51674 -883.62747 -514.32567 0 542400 -514.3299 -514.3299 7.8151963 106.22404 -57.06231 -25.716139 -514.3299 0 542500 -514.33074 -514.33074 -2.2713993 -4.5416582 -1.7296239 -0.5429157 -514.33074 0 542600 -514.33076 -514.33076 4.2015307 3.3901758 2.2939505 6.9204658 -514.33076 0 542700 -514.33076 -514.33076 -0.038061033 -0.10699916 -0.059183882 0.051999945 -514.33076 0 542800 -514.33076 -514.33076 -0.004866663 -0.0016432324 -0.00789535 -0.0050614065 -514.33076 0 542900 -514.33076 -514.33076 -8.3457969e-08 1.1891596e-05 3.4736763e-06 -1.5615646e-05 -514.33076 0 542985 -514.33076 -514.33076 5.5767596e-08 6.0014819e-08 6.2872234e-08 4.4415735e-08 -514.33076 0 Loop time of 0.736549 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.325669738 -514.330756429 -514.330756429 Force two-norm initial, final = 0.751052 8.48019e-11 Force max component initial, final = 0.700895 4.98401e-11 Final line search alpha, max atom move = 1 4.98401e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61687 | 0.61687 | 0.61687 | 0.0 | 83.75 Neigh | 0.041123 | 0.041123 | 0.041123 | 0.0 | 5.58 Comm | 0.02095 | 0.02095 | 0.02095 | 0.0 | 2.84 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.08 Other | | 0.05687 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24731 ave 24731 max 24731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24731 Ave neighs/atom = 213.198 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542985 -514.45478 -514.45478 -437.73485 -103.54322 -123.63406 -1086.0273 -514.45478 0 543000 -514.45976 -514.45976 -37.930323 37.713855 -19.25011 -132.25471 -514.45976 0 543100 -514.46166 -514.46166 -84.42812 -155.28892 -105.62726 7.6318185 -514.46166 0 543200 -514.46179 -514.46179 8.4748169 9.5847836 6.7105437 9.1291234 -514.46179 0 543300 -514.4618 -514.4618 3.4069432 -0.0013264543 6.599426 3.6227301 -514.4618 0 543400 -514.4618 -514.4618 0.91842191 0.8633723 1.8551786 0.036714814 -514.4618 0 543500 -514.4618 -514.4618 0.0044347983 0.002608046 0.005970497 0.0047258519 -514.4618 0 543563 -514.4618 -514.4618 -0.007049586 -0.0083046531 -0.007082437 -0.0057616679 -514.4618 0 Loop time of 0.743425 on 1 procs for 578 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.454778824 -514.461803878 -514.461803878 Force two-norm initial, final = 0.914273 9.80411e-06 Force max component initial, final = 0.860891 6.57864e-06 Final line search alpha, max atom move = 1 6.57864e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59528 | 0.59528 | 0.59528 | 0.0 | 80.07 Neigh | 0.067952 | 0.067952 | 0.067952 | 0.0 | 9.14 Comm | 0.022811 | 0.022811 | 0.022811 | 0.0 | 3.07 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.07 Other | | 0.05668 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24747 ave 24747 max 24747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24747 Ave neighs/atom = 213.336 Neighbor list builds = 134 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543563 -514.61436 -514.61436 -466.07164 -28.93685 -133.786 -1235.4921 -514.61436 0 543600 -514.62193 -514.62193 -4.7681687 -91.67249 75.237546 2.1304376 -514.62193 0 543700 -514.62261 -514.62261 10.126599 4.7985042 8.1752697 17.406024 -514.62261 0 543800 -514.62262 -514.62262 1.309074 3.8222941 -1.6217221 1.72665 -514.62262 0 543900 -514.62262 -514.62262 -0.65834102 -0.037964519 -1.7345959 -0.20246268 -514.62262 0 544000 -514.62262 -514.62262 0.15274159 0.33753021 0.18389449 -0.063199938 -514.62262 0 544100 -514.62262 -514.62262 0.038740026 0.049882345 0.0076321989 0.058705534 -514.62262 0 544200 -514.62262 -514.62262 0.0019868087 0.00017735364 0.0004942759 0.0052887965 -514.62262 0 544300 -514.62262 -514.62262 2.5488481e-05 0.00023390783 7.3901694e-06 -0.00016483255 -514.62262 0 544400 -514.62262 -514.62262 -2.6439648e-08 1.1750708e-07 7.3028294e-08 -2.6985431e-07 -514.62262 0 544443 -514.62262 -514.62262 2.4497556e-08 4.1720588e-08 2.1252123e-08 1.0519958e-08 -514.62262 0 Loop time of 1.055 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 = -514.614359423 -514.622617958 -514.622617958 Force two-norm initial, final = 1.03431 4.2481e-11 Force max component initial, final = 0.978687 3.30247e-11 Final line search alpha, max atom move = 1 3.30247e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88787 | 0.88787 | 0.88787 | 0.0 | 84.16 Neigh | 0.053006 | 0.053006 | 0.053006 | 0.0 | 5.02 Comm | 0.029804 | 0.029804 | 0.029804 | 0.0 | 2.83 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.08 Other | | 0.0833 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24759 ave 24759 max 24759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24759 Ave neighs/atom = 213.44 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544443 -514.79897 -514.79897 -455.64869 69.497177 -126.70882 -1309.7344 -514.79897 0 544500 -514.80677 -514.80677 11.112484 137.64925 -31.959029 -72.352773 -514.80677 0 544600 -514.80741 -514.80741 -8.7954739 -28.667902 2.0192175 0.2622633 -514.80741 0 544700 -514.80742 -514.80742 0.14366219 -0.43941428 -1.4543705 2.3247714 -514.80742 0 544800 -514.80742 -514.80742 -0.0035870374 0.17945737 -0.08341033 -0.10680816 -514.80742 0 544900 -514.80742 -514.80742 -0.0052717308 -0.00031381613 -0.00495387 -0.010547506 -514.80742 0 545000 -514.80742 -514.80742 -6.2019358e-06 1.200817e-07 4.229551e-05 -6.1021399e-05 -514.80742 0 545100 -514.80742 -514.80742 -2.0822671e-07 -1.6854282e-07 -2.3161127e-07 -2.2452604e-07 -514.80742 0 545137 -514.80742 -514.80742 -1.3047701e-09 9.5290575e-10 1.8882185e-09 -6.7554345e-09 -514.80742 0 Loop time of 0.861771 on 1 procs for 694 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 = -514.798973227 -514.807419976 -514.807419976 Force two-norm initial, final = 1.09573 1.52442e-11 Force max component initial, final = 1.03678 5.34772e-12 Final line search alpha, max atom move = 1 5.34772e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70807 | 0.70807 | 0.70807 | 0.0 | 82.16 Neigh | 0.061125 | 0.061125 | 0.061125 | 0.0 | 7.09 Comm | 0.025367 | 0.025367 | 0.025367 | 0.0 | 2.94 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.08 Other | | 0.06632 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24796 ave 24796 max 24796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24796 Ave neighs/atom = 213.759 Neighbor list builds = 115 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545137 -514.99864 -514.99864 -413.19666 163.35482 -102.22824 -1300.7166 -514.99864 0 545200 -515.00599 -515.00599 17.042706 10.335706 3.7959787 36.996433 -515.00599 0 545300 -515.0063 -515.0063 0.012157243 -0.83517941 0.061195344 0.8104558 -515.0063 0 545400 -515.0063 -515.0063 -0.57134394 -1.8566652 0.63519423 -0.49256083 -515.0063 0 545500 -515.0063 -515.0063 0.18215582 -2.3566053 -0.47143012 3.3745029 -515.0063 0 545600 -515.0063 -515.0063 0.0039799995 0.088880438 -0.067638094 -0.0093023464 -515.0063 0 545699 -515.0063 -515.0063 0.00044334583 -2.7788954e-05 0.00075577608 0.00060205038 -515.0063 0 Loop time of 0.681727 on 1 procs for 562 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.998640283 -515.006299507 -515.006299507 Force two-norm initial, final = 1.09293 1.6977e-06 Force max component initial, final = 1.029 5.97643e-07 Final line search alpha, max atom move = 1 5.97643e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56287 | 0.56287 | 0.56287 | 0.0 | 82.57 Neigh | 0.046297 | 0.046297 | 0.046297 | 0.0 | 6.79 Comm | 0.019836 | 0.019836 | 0.019836 | 0.0 | 2.91 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.08 Other | | 0.05205 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24828 ave 24828 max 24828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24828 Ave neighs/atom = 214.034 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545699 -515.20037 -515.20037 -356.57396 216.57218 -67.221225 -1219.0728 -515.20037 0 545700 -515.2006 -515.2006 274.87419 393.5865 292.64194 138.39413 -515.2006 0 545800 -515.20658 -515.20658 3.8212538 4.9527558 -4.6770777 11.188083 -515.20658 0 545900 -515.20664 -515.20664 1.5827241 4.673086 -5.1926763 5.2677627 -515.20664 0 546000 -515.20664 -515.20664 -1.3490833 -3.7535416 -3.050458 2.7567498 -515.20664 0 546100 -515.20664 -515.20664 0.02159937 -0.81072421 -0.0044144691 0.87993679 -515.20664 0 546200 -515.20664 -515.20664 -0.014937687 -0.030944945 -0.027714006 0.013845891 -515.20664 0 546300 -515.20664 -515.20664 0.00046094448 -0.00060967493 -8.1000705e-05 0.0020735091 -515.20664 0 546400 -515.20664 -515.20664 0.00013762761 0.00019333721 0.00024756352 -2.8017889e-05 -515.20664 0 546500 -515.20664 -515.20664 6.5733004e-08 -3.1162521e-07 3.4768564e-08 4.7405566e-07 -515.20664 0 546515 -515.20664 -515.20664 -1.1044116e-08 -2.2894061e-09 3.3486754e-08 -6.4329696e-08 -515.20664 0 Loop time of 0.98961 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.200370289 -515.20664159 -515.20664159 Force two-norm initial, final = 1.03045 5.829e-11 Force max component initial, final = 0.963922 5.08722e-11 Final line search alpha, max atom move = 1 5.08722e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84106 | 0.84106 | 0.84106 | 0.0 | 84.99 Neigh | 0.041835 | 0.041835 | 0.041835 | 0.0 | 4.23 Comm | 0.027596 | 0.027596 | 0.027596 | 0.0 | 2.79 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.08 Other | | 0.07811 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24850 ave 24850 max 24850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24850 Ave neighs/atom = 214.224 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546515 -515.39038 -515.39038 -297.95182 213.25848 -23.71165 -1083.4023 -515.39038 0 546600 -515.39494 -515.39494 6.3098549 -18.248566 -12.301959 49.48009 -515.39494 0 546700 -515.39504 -515.39504 -1.3938804 -0.46105446 -2.2977759 -1.422811 -515.39504 0 546800 -515.39504 -515.39504 0.020340955 0.91015317 1.1103747 -1.959505 -515.39504 0 546900 -515.39504 -515.39504 -0.32907789 -0.35215537 -0.3500072 -0.2850711 -515.39504 0 547000 -515.39504 -515.39504 -1.880683e-05 -0.00018174732 0.000145003 -1.9676172e-05 -515.39504 0 547100 -515.39504 -515.39504 -1.4050456e-06 -2.1422203e-06 -2.8957447e-06 8.2282828e-07 -515.39504 0 547171 -515.39504 -515.39504 1.3968063e-08 1.6070427e-08 1.2918948e-08 1.2914814e-08 -515.39504 0 Loop time of 0.823584 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 = -515.390380843 -515.395039976 -515.395039976 Force two-norm initial, final = 0.917819 2.79632e-11 Force max component initial, final = 0.856305 1.26955e-11 Final line search alpha, max atom move = 1 1.26955e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6908 | 0.6908 | 0.6908 | 0.0 | 83.88 Neigh | 0.043262 | 0.043262 | 0.043262 | 0.0 | 5.25 Comm | 0.023663 | 0.023663 | 0.023663 | 0.0 | 2.87 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.08 Other | | 0.06498 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24834 ave 24834 max 24834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24834 Ave neighs/atom = 214.086 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547171 -515.55588 -515.55588 -242.15278 152.31679 28.111726 -906.88686 -515.55588 0 547200 -515.55859 -515.55859 -1.280354 -89.638491 229.14078 -143.34336 -515.55859 0 547300 -515.55896 -515.55896 -2.8524468 1.4078235 -2.4197332 -7.5454308 -515.55896 0 547400 -515.55897 -515.55897 0.79995382 3.5727404 -1.1366691 -0.036209806 -515.55897 0 547500 -515.55897 -515.55897 -1.2965589 -3.0126479 -0.9236405 0.046611727 -515.55897 0 547600 -515.55897 -515.55897 0.15353695 0.17134852 0.20135845 0.087903883 -515.55897 0 547700 -515.55897 -515.55897 0.049153217 0.051540969 0.031727719 0.064190964 -515.55897 0 547710 -515.55897 -515.55897 0.051640631 0.034317104 0.056521047 0.064083743 -515.55897 0 Loop time of 0.660078 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.555880371 -515.558967891 -515.558967891 Force two-norm initial, final = 0.764807 9.75219e-05 Force max component initial, final = 0.716576 5.0643e-05 Final line search alpha, max atom move = 1 5.0643e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54984 | 0.54984 | 0.54984 | 0.0 | 83.30 Neigh | 0.039313 | 0.039313 | 0.039313 | 0.0 | 5.96 Comm | 0.019114 | 0.019114 | 0.019114 | 0.0 | 2.90 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.08 Other | | 0.05115 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24863 ave 24863 max 24863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24863 Ave neighs/atom = 214.336 Neighbor list builds = 73 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547710 -515.68641 -515.68641 -190.49473 42.9428 86.99554 -701.42253 -515.68641 0 547800 -515.68815 -515.68815 -18.157604 -7.3308233 -23.44105 -23.700938 -515.68815 0 547900 -515.68816 -515.68816 2.2532194 3.7480016 -0.25861127 3.2702678 -515.68816 0 548000 -515.68816 -515.68816 0.0043688049 -0.47934178 0.17172252 0.32072567 -515.68816 0 548100 -515.68816 -515.68816 0.087119395 0.41979699 0.11233336 -0.27077217 -515.68816 0 548200 -515.68816 -515.68816 0.051662608 0.2977656 0.019481774 -0.16225955 -515.68816 0 548300 -515.68816 -515.68816 0.039711099 0.11678662 0.04559458 -0.043247903 -515.68816 0 548400 -515.68816 -515.68816 0.19551641 0.35018558 0.32883812 -0.092474475 -515.68816 0 548405 -515.68816 -515.68816 -0.10672551 -0.11932381 -0.080104457 -0.12074826 -515.68816 0 Loop time of 0.850892 on 1 procs for 695 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.686408082 -515.68816086 -515.68816086 Force two-norm initial, final = 0.588562 0.000183296 Force max component initial, final = 0.554108 9.53995e-05 Final line search alpha, max atom move = 1 9.53995e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72094 | 0.72094 | 0.72094 | 0.0 | 84.73 Neigh | 0.03775 | 0.03775 | 0.03775 | 0.0 | 4.44 Comm | 0.023675 | 0.023675 | 0.023675 | 0.0 | 2.78 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.08 Other | | 0.06772 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548405 -515.77491 -515.77491 -143.00827 -97.530424 149.90764 -481.40202 -515.77491 0 548500 -515.77569 -515.77569 2.0020108 2.8106141 1.6665793 1.5288391 -515.77569 0 548600 -515.7757 -515.7757 -0.28054888 0.061328458 -0.27562033 -0.62735477 -515.7757 0 548700 -515.7757 -515.7757 -0.0019016198 0.10749222 0.12456177 -0.23775885 -515.7757 0 548800 -515.7757 -515.7757 1.5209235e-05 8.0518016e-05 -6.2263894e-05 2.7373584e-05 -515.7757 0 548900 -515.7757 -515.7757 -5.2219176e-08 3.2964937e-08 -1.1927258e-07 -7.0349882e-08 -515.7757 0 548905 -515.7757 -515.7757 3.2049118e-09 -3.6002645e-09 1.0644104e-08 2.5708957e-09 -515.7757 0 Loop time of 0.622669 on 1 procs for 500 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.774910846 -515.775697187 -515.775697187 Force two-norm initial, final = 0.424076 1.48991e-11 Force max component initial, final = 0.380239 8.40586e-12 Final line search alpha, max atom move = 1 8.40586e-12 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52501 | 0.52501 | 0.52501 | 0.0 | 84.32 Neigh | 0.030433 | 0.030433 | 0.030433 | 0.0 | 4.89 Comm | 0.017501 | 0.017501 | 0.017501 | 0.0 | 2.81 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.08 Other | | 0.04912 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24898 ave 24898 max 24898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24898 Ave neighs/atom = 214.638 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548905 -515.81841 -515.81841 -97.070399 -245.07204 213.92371 -260.06287 -515.81841 0 549000 -515.81864 -515.81864 2.9815225 5.5819699 10.164004 -6.8014068 -515.81864 0 549100 -515.81864 -515.81864 0.25532414 0.40040581 0.079134235 0.28643238 -515.81864 0 549200 -515.81864 -515.81864 0.0037957976 -0.02260398 0.0148248 0.019166572 -515.81864 0 549271 -515.81864 -515.81864 2.6175863e-06 1.8663438e-05 -1.2825372e-05 2.0146934e-06 -515.81864 0 Loop time of 0.462383 on 1 procs for 366 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.818413581 -515.818644771 -515.818644771 Force two-norm initial, final = 0.335085 4.22636e-08 Force max component initial, final = 0.205392 1.47404e-08 Final line search alpha, max atom move = 1 1.47404e-08 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38957 | 0.38957 | 0.38957 | 0.0 | 84.25 Neigh | 0.022601 | 0.022601 | 0.022601 | 0.0 | 4.89 Comm | 0.012997 | 0.012997 | 0.012997 | 0.0 | 2.81 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.08 Other | | 0.0368 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549271 -515.81812 -515.81812 -52.670984 -378.35791 271.55245 -51.207494 -515.81812 0 549300 -515.81818 -515.81818 -3.7849278 -5.7836958 -2.6836852 -2.8874023 -515.81818 0 549400 -515.81818 -515.81818 -0.18241758 -2.0951513 1.1693029 0.37859567 -515.81818 0 549500 -515.81818 -515.81818 0.98802557 0.54856909 0.6629027 1.7526049 -515.81818 0 549600 -515.81818 -515.81818 -0.11931723 -0.67251497 -0.06817043 0.3827337 -515.81818 0 549700 -515.81818 -515.81818 -0.0042052277 -0.00036387302 -0.0051623625 -0.0070894475 -515.81818 0 549800 -515.81818 -515.81818 -2.5545521e-05 1.7273945e-06 -5.6112814e-05 -2.2251144e-05 -515.81818 0 549900 -515.81818 -515.81818 -1.5098162e-07 -1.5845971e-07 -1.6224887e-07 -1.3223629e-07 -515.81818 0 549956 -515.81818 -515.81818 2.6340401e-08 2.8275678e-08 2.3519212e-08 2.7226314e-08 -515.81818 0 Loop time of 0.782954 on 1 procs for 685 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.818124505 -515.818180045 -515.818180045 Force two-norm initial, final = 0.37036 5.11915e-11 Force max component initial, final = 0.298799 2.23332e-11 Final line search alpha, max atom move = 1 2.23332e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6967 | 0.6967 | 0.6967 | 0.0 | 88.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020446 | 0.020446 | 0.020446 | 0.0 | 2.61 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.08 Other | | 0.06501 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 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 : 549956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549956 -515.77898 -515.77898 -10.515794 -480.29662 314.62275 134.12649 -515.77898 0 550000 -515.77914 -515.77914 3.4596781 2.5804833 -7.5771888 15.37574 -515.77914 0 550100 -515.77914 -515.77914 0.85537377 1.2151192 0.58299957 0.76800258 -515.77914 0 550200 -515.77914 -515.77914 0.0041113255 0.01104071 -0.070414028 0.071707295 -515.77914 0 550213 -515.77914 -515.77914 0.017503287 -0.078376206 0.14145181 -0.010565746 -515.77914 0 Loop time of 0.30576 on 1 procs for 257 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.778976153 -515.77914383 -515.77914383 Force two-norm initial, final = 0.468308 0.000148912 Force max component initial, final = 0.379292 0.000111686 Final line search alpha, max atom move = 1 0.000111686 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26705 | 0.26705 | 0.26705 | 0.0 | 87.34 Neigh | 0.0054421 | 0.0054421 | 0.0054421 | 0.0 | 1.78 Comm | 0.0082312 | 0.0082312 | 0.0082312 | 0.0 | 2.69 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.08 Other | | 0.02471 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 550213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550213 -515.7088 -515.7088 30.846876 -536.60896 339.64206 289.50753 -515.7088 0 550300 -515.70924 -515.70924 -1.0754581 1.4057998 1.1485542 -5.7807283 -515.70924 0 550400 -515.70925 -515.70925 0.031561664 0.42178798 0.67604724 -1.0031502 -515.70925 0 550473 -515.70925 -515.70925 0.12915681 0.14987683 0.10435602 0.13323758 -515.70925 0 Loop time of 0.327141 on 1 procs for 260 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 = -515.708801129 -515.709246386 -515.709246386 Force two-norm initial, final = 0.558696 0.000178757 Force max component initial, final = 0.423763 0.000118393 Final line search alpha, max atom move = 1 0.000118393 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27209 | 0.27209 | 0.27209 | 0.0 | 83.17 Neigh | 0.0203 | 0.0203 | 0.0203 | 0.0 | 6.21 Comm | 0.009295 | 0.009295 | 0.009295 | 0.0 | 2.84 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.08 Other | | 0.02516 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24857 ave 24857 max 24857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24857 Ave neighs/atom = 214.284 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550473 -515.61732 -515.61732 72.912896 -538.88627 344.8143 412.81066 -515.61732 0 550500 -515.61805 -515.61805 12.01141 1.1669703 11.044835 23.822426 -515.61805 0 550600 -515.61809 -515.61809 0.2149512 0.77209097 0.78082834 -0.90806572 -515.61809 0 550700 -515.61809 -515.61809 0.64930596 1.8822845 1.2903889 -1.2247555 -515.61809 0 550800 -515.61809 -515.61809 0.038368536 0.17190357 -0.28972397 0.23292601 -515.61809 0 550900 -515.61809 -515.61809 -0.013868153 0.066552793 -0.14158316 0.033425907 -515.61809 0 551000 -515.61809 -515.61809 -0.0016365635 -0.0011102654 -0.002295202 -0.0015042232 -515.61809 0 551100 -515.61809 -515.61809 -1.3571218e-05 2.8675907e-05 -4.5520734e-06 -6.4837486e-05 -515.61809 0 551106 -515.61809 -515.61809 -1.134869e-06 1.4822469e-06 1.4516615e-06 -6.3385153e-06 -515.61809 0 Loop time of 0.753099 on 1 procs for 633 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 = -515.617321329 -515.618090862 -515.618090862 Force two-norm initial, final = 0.613699 1.33133e-08 Force max component initial, final = 0.425575 5.00525e-09 Final line search alpha, max atom move = 1 5.00525e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63775 | 0.63775 | 0.63775 | 0.0 | 84.68 Neigh | 0.03397 | 0.03397 | 0.03397 | 0.0 | 4.51 Comm | 0.021327 | 0.021327 | 0.021327 | 0.0 | 2.83 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.03 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.08 Other | | 0.05926 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24861 ave 24861 max 24861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24861 Ave neighs/atom = 214.319 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551106 -515.5151 -515.5151 116.52549 -486.39576 330.55488 505.41735 -515.5151 0 551200 -515.51614 -515.51614 -2.2074664 -1.5630524 -7.6864632 2.6271164 -515.51614 0 551300 -515.51615 -515.51615 1.9703112 2.4796812 2.6967696 0.73448279 -515.51615 0 551400 -515.51615 -515.51615 0.6455315 1.6066378 1.053706 -0.72374925 -515.51615 0 551500 -515.51615 -515.51615 -0.069376972 -0.064709798 -0.0804376 -0.062983519 -515.51615 0 551600 -515.51615 -515.51615 6.6151112e-05 -0.0022805635 0.0012825752 0.0011964417 -515.51615 0 551700 -515.51615 -515.51615 2.1217825e-06 -4.47504e-05 -3.138329e-06 5.4254076e-05 -515.51615 0 551800 -515.51615 -515.51615 2.7449347e-06 1.3363502e-06 -4.8222058e-06 1.172066e-05 -515.51615 0 551858 -515.51615 -515.51615 -1.7374036e-09 -9.037635e-08 6.5251348e-08 1.9912791e-08 -515.51615 0 Loop time of 0.920183 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.515097364 -515.51614613 -515.51614613 Force two-norm initial, final = 0.628788 2.56585e-10 Force max component initial, final = 0.39917 7.14013e-11 Final line search alpha, max atom move = 1 7.14013e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78386 | 0.78386 | 0.78386 | 0.0 | 85.19 Neigh | 0.035852 | 0.035852 | 0.035852 | 0.0 | 3.90 Comm | 0.025525 | 0.025525 | 0.025525 | 0.0 | 2.77 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.08 Other | | 0.07397 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24869 ave 24869 max 24869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24869 Ave neighs/atom = 214.388 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551858 -515.41253 -515.41253 159.03417 -387.41975 298.95053 565.57173 -515.41253 0 551900 -515.41367 -515.41367 -74.534568 -65.034724 -112.09099 -46.477993 -515.41367 0 552000 -515.41374 -515.41374 0.39872146 0.56391059 1.2478236 -0.61556983 -515.41374 0 552100 -515.41374 -515.41374 0.063613061 -0.17036198 -0.060729459 0.42193062 -515.41374 0 552200 -515.41374 -515.41374 -0.0035568616 -0.00017716936 -0.0010477972 -0.0094456184 -515.41374 0 552300 -515.41374 -515.41374 3.8867835e-05 4.4986279e-05 4.9376681e-05 2.2240545e-05 -515.41374 0 552391 -515.41374 -515.41374 -6.4275024e-09 -1.0909052e-08 -9.0844915e-10 -7.4650061e-09 -515.41374 0 Loop time of 0.639513 on 1 procs for 533 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.41252785 -515.413739621 -515.413739621 Force two-norm initial, final = 0.609439 1.88272e-11 Force max component initial, final = 0.446725 8.61939e-12 Final line search alpha, max atom move = 1 8.61939e-12 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5502 | 0.5502 | 0.5502 | 0.0 | 86.03 Neigh | 0.019561 | 0.019561 | 0.019561 | 0.0 | 3.06 Comm | 0.017771 | 0.017771 | 0.017771 | 0.0 | 2.78 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.08 Other | | 0.05136 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 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 : 552391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552391 -515.31883 -515.31883 191.11017 -263.28593 253.10109 583.51536 -515.31883 0 552400 -515.31966 -515.31966 -222.44015 71.055149 -317.08144 -421.29414 -515.31966 0 552500 -515.32002 -515.32002 -2.2732999 8.2343205 0.38593575 -15.440156 -515.32002 0 552600 -515.32003 -515.32003 -0.79782754 -0.0012227922 -1.2299395 -1.1623203 -515.32003 0 552700 -515.32003 -515.32003 0.2771822 0.27239962 0.35007673 0.20907024 -515.32003 0 552800 -515.32003 -515.32003 -3.5242366e-06 0.0017316307 -0.00071290008 -0.0010293033 -515.32003 0 552900 -515.32003 -515.32003 -2.6801975e-08 3.7429969e-09 -8.1951009e-08 -2.1979121e-09 -515.32003 0 552920 -515.32003 -515.32003 -4.7783087e-10 -7.8100069e-09 1.5571825e-08 -9.195311e-09 -515.32003 0 Loop time of 0.614052 on 1 procs for 529 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.318825833 -515.320026275 -515.320026275 Force two-norm initial, final = 0.562612 1.63695e-11 Force max component initial, final = 0.460962 1.23027e-11 Final line search alpha, max atom move = 1 1.23027e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5131 | 0.5131 | 0.5131 | 0.0 | 83.56 Neigh | 0.036042 | 0.036042 | 0.036042 | 0.0 | 5.87 Comm | 0.017525 | 0.017525 | 0.017525 | 0.0 | 2.85 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.08 Other | | 0.04679 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24855 ave 24855 max 24855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24855 Ave neighs/atom = 214.267 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552920 -515.24122 -515.24122 199.60736 -149.63217 196.71689 551.73736 -515.24122 0 553000 -515.2422 -515.2422 4.0665292 1.3029235 6.5573764 4.3392877 -515.2422 0 553100 -515.24222 -515.24222 -0.095608022 -0.15753705 -0.083910574 -0.045376442 -515.24222 0 553200 -515.24222 -515.24222 -0.0052694305 -0.0031179103 -0.013808972 0.0011185905 -515.24222 0 553300 -515.24222 -515.24222 7.463439e-06 -0.00017506658 -0.00021048393 0.00040794083 -515.24222 0 553393 -515.24222 -515.24222 3.0289695e-08 -1.4549763e-07 9.7563432e-08 1.3880328e-07 -515.24222 0 Loop time of 0.572833 on 1 procs for 473 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.241223991 -515.242219503 -515.242219503 Force two-norm initial, final = 0.493915 2.18079e-10 Force max component initial, final = 0.435932 1.14986e-10 Final line search alpha, max atom move = 1 1.14986e-10 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48611 | 0.48611 | 0.48611 | 0.0 | 84.86 Neigh | 0.023947 | 0.023947 | 0.023947 | 0.0 | 4.18 Comm | 0.016376 | 0.016376 | 0.016376 | 0.0 | 2.86 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.08 Other | | 0.04586 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24847 ave 24847 max 24847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24847 Ave neighs/atom = 214.198 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553393 -515.18474 -515.18474 179.98414 -67.64083 134.06021 473.53305 -515.18474 0 553400 -515.18511 -515.18511 -3.92248 -37.160628 -62.600561 87.993748 -515.18511 0 553500 -515.18539 -515.18539 -4.0318707 -21.86267 11.394041 -1.6269828 -515.18539 0 553600 -515.18539 -515.18539 -1.9219396 -1.4158391 -2.3553307 -1.9946491 -515.18539 0 553700 -515.18539 -515.18539 -0.039357176 -0.035467791 -0.046418575 -0.036185163 -515.18539 0 553800 -515.18539 -515.18539 2.9121297e-05 3.6188745e-05 3.8729841e-05 1.2445305e-05 -515.18539 0 553900 -515.18539 -515.18539 5.2876079e-09 -1.7425353e-09 -1.2216861e-07 1.3977397e-07 -515.18539 0 553949 -515.18539 -515.18539 2.142998e-08 1.5399516e-08 3.5274979e-08 1.3615445e-08 -515.18539 0 Loop time of 0.744671 on 1 procs for 556 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.184735458 -515.185392217 -515.185392217 Force two-norm initial, final = 0.404045 4.57445e-11 Force max component initial, final = 0.374208 2.78805e-11 Final line search alpha, max atom move = 1 2.78805e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64133 | 0.64133 | 0.64133 | 0.0 | 86.12 Neigh | 0.028866 | 0.028866 | 0.028866 | 0.0 | 3.88 Comm | 0.019114 | 0.019114 | 0.019114 | 0.0 | 2.57 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.08 Other | | 0.05468 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553949 -515.15216 -515.15216 137.06649 -16.130143 68.940619 358.389 -515.15216 0 554000 -515.15245 -515.15245 23.144294 14.219491 31.447097 23.766294 -515.15245 0 554100 -515.15247 -515.15247 -0.48160014 0.89051028 -0.98277542 -1.3525353 -515.15247 0 554200 -515.15247 -515.15247 -0.51055534 0.017290504 -0.40219005 -1.1467665 -515.15247 0 554300 -515.15247 -515.15247 -0.04882073 -0.055791326 -0.048511055 -0.042159809 -515.15247 0 554376 -515.15247 -515.15247 0.013945065 -0.0068194536 0.034499679 0.01415497 -515.15247 0 Loop time of 0.543533 on 1 procs for 427 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.15216473 -515.152472879 -515.152472879 Force two-norm initial, final = 0.294526 3.0397e-05 Force max component initial, final = 0.283261 2.72714e-05 Final line search alpha, max atom move = 1 2.72714e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46627 | 0.46627 | 0.46627 | 0.0 | 85.78 Neigh | 0.024604 | 0.024604 | 0.024604 | 0.0 | 4.53 Comm | 0.014004 | 0.014004 | 0.014004 | 0.0 | 2.58 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.07 Other | | 0.0382 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24858 ave 24858 max 24858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24858 Ave neighs/atom = 214.293 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554376 -515.14453 -515.14453 73.989807 4.9574622 2.912163 214.09979 -515.14453 0 554400 -515.14459 -515.14459 -0.7660502 -1.9058057 3.0176623 -3.4100072 -515.14459 0 554500 -515.1446 -515.1446 -0.46775517 -0.16293225 -1.3945141 0.15418087 -515.1446 0 554600 -515.1446 -515.1446 -0.094964361 -0.023346312 -0.10550851 -0.15603826 -515.1446 0 554700 -515.1446 -515.1446 -0.48777562 -0.64951102 -0.21530467 -0.59851116 -515.1446 0 554800 -515.1446 -515.1446 -0.0026483133 -0.0025324551 -0.0087652849 0.0033528002 -515.1446 0 554870 -515.1446 -515.1446 0.0025449407 0.001533284 0.0037198323 0.0023817059 -515.1446 0 Loop time of 0.568792 on 1 procs for 494 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.144526976 -515.144602683 -515.144602683 Force two-norm initial, final = 0.170809 3.70165e-06 Force max component initial, final = 0.169239 2.94066e-06 Final line search alpha, max atom move = 1 2.94066e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49631 | 0.49631 | 0.49631 | 0.0 | 87.26 Neigh | 0.010124 | 0.010124 | 0.010124 | 0.0 | 1.78 Comm | 0.015338 | 0.015338 | 0.015338 | 0.0 | 2.70 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.08 Other | | 0.04645 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24862 ave 24862 max 24862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24862 Ave neighs/atom = 214.328 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 : 554870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554870 -515.16159 -515.16159 4.9880735 20.910257 -61.144266 55.198229 -515.16159 0 554900 -515.16163 -515.16163 0.92062085 0.36371566 -0.017559064 2.4157059 -515.16163 0 555000 -515.16163 -515.16163 0.23775602 -1.6456631 0.028034883 2.3308963 -515.16163 0 555100 -515.16163 -515.16163 0.10453726 -0.065006666 -0.62722814 1.0058466 -515.16163 0 555200 -515.16163 -515.16163 0.15690995 0.32164251 0.25752957 -0.10844222 -515.16163 0 555300 -515.16163 -515.16163 -0.16758381 -0.057060558 -0.18203709 -0.26365377 -515.16163 0 555400 -515.16163 -515.16163 -0.00018102751 -0.0025151483 0.002162131 -0.00019006522 -515.16163 0 555500 -515.16163 -515.16163 -5.6704045e-07 4.3251024e-06 -2.3674261e-06 -3.6587977e-06 -515.16163 0 555578 -515.16163 -515.16163 -2.5027178e-07 3.3951826e-06 9.0111421e-07 -5.0471121e-06 -515.16163 0 Loop time of 0.743598 on 1 procs for 708 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.161585563 -515.161634991 -515.161634991 Force two-norm initial, final = 0.0779105 4.99645e-09 Force max component initial, final = 0.0483356 3.98974e-09 Final line search alpha, max atom move = 1 3.98974e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66052 | 0.66052 | 0.66052 | 0.0 | 88.83 Neigh | 0.0027387 | 0.0027387 | 0.0027387 | 0.0 | 0.37 Comm | 0.019608 | 0.019608 | 0.019608 | 0.0 | 2.64 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.08 Other | | 0.05999 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24836 ave 24836 max 24836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24836 Ave neighs/atom = 214.103 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 : 555578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555578 -515.20205 -515.20205 -55.043219 55.555472 -121.32732 -99.357813 -515.20205 0 555600 -515.20227 -515.20227 10.360797 7.4620209 26.266458 -2.6460894 -515.20227 0 555700 -515.20228 -515.20228 -1.6197926 -4.3128903 2.2225286 -2.7690161 -515.20228 0 555800 -515.20228 -515.20228 1.9954377 3.9933229 1.1283047 0.86468561 -515.20228 0 555900 -515.20228 -515.20228 -0.1402135 1.0846994 -1.7332158 0.22787594 -515.20228 0 555994 -515.20228 -515.20228 0.024180051 0.032204593 0.0077399782 0.03259558 -515.20228 0 Loop time of 0.462344 on 1 procs for 416 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 = -515.202052323 -515.202279896 -515.202279896 Force two-norm initial, final = 0.152411 4.28237e-05 Force max component initial, final = 0.0959108 2.57668e-05 Final line search alpha, max atom move = 1 2.57668e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40637 | 0.40637 | 0.40637 | 0.0 | 87.89 Neigh | 0.0047755 | 0.0047755 | 0.0047755 | 0.0 | 1.03 Comm | 0.012286 | 0.012286 | 0.012286 | 0.0 | 2.66 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.08 Other | | 0.03844 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 214.207 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 : 555994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555994 -515.26329 -515.26329 -98.321399 116.01596 -177.63234 -233.34782 -515.26329 0 556000 -515.26367 -515.26367 7.7204482 0.52228939 -2.6598456 25.298901 -515.26367 0 556100 -515.26381 -515.26381 0.52096746 2.2441905 -0.08458682 -0.59670127 -515.26381 0 556200 -515.26381 -515.26381 0.19458846 -0.07105645 -0.018177228 0.67299905 -515.26381 0 556300 -515.26381 -515.26381 0.06868842 0.018337249 -0.26774411 0.45547212 -515.26381 0 556400 -515.26381 -515.26381 -0.24385643 -0.24606071 -0.26303312 -0.22247545 -515.26381 0 556500 -515.26381 -515.26381 -9.3869345e-05 0.00082534811 3.6805962e-05 -0.0011437621 -515.26381 0 556600 -515.26381 -515.26381 3.8681414e-05 3.384371e-05 -0.00014032315 0.00022252369 -515.26381 0 556625 -515.26381 -515.26381 0.0051419636 0.0045346721 0.0051979216 0.0056932972 -515.26381 0 Loop time of 0.7211 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 = -515.263287816 -515.263808204 -515.263808204 Force two-norm initial, final = 0.27201 7.14557e-06 Force max component initial, final = 0.184453 4.50032e-06 Final line search alpha, max atom move = 1 4.50032e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62742 | 0.62742 | 0.62742 | 0.0 | 87.01 Neigh | 0.013191 | 0.013191 | 0.013191 | 0.0 | 1.83 Comm | 0.019929 | 0.019929 | 0.019929 | 0.0 | 2.76 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.08 Other | | 0.05983 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556625 -515.34103 -515.34103 -118.53472 208.70422 -228.56563 -335.74274 -515.34103 0 556700 -515.34182 -515.34182 -1.7606048 3.3406376 -3.334901 -5.287551 -515.34182 0 556800 -515.34183 -515.34183 0.30861952 0.57695725 0.24424307 0.10465823 -515.34183 0 556900 -515.34183 -515.34183 0.13859261 0.22809823 0.10943072 0.078248867 -515.34183 0 557000 -515.34183 -515.34183 0.0048644625 0.0039835162 0.006070255 0.0045396163 -515.34183 0 557100 -515.34183 -515.34183 1.7686855e-06 3.5697638e-06 -8.7766203e-07 2.6139546e-06 -515.34183 0 557161 -515.34183 -515.34183 8.9824668e-10 9.7989609e-10 -6.8923295e-10 2.4040769e-09 -515.34183 0 Loop time of 0.626127 on 1 procs for 536 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.34102899 -515.341829339 -515.341829339 Force two-norm initial, final = 0.383657 3.87984e-12 Force max component initial, final = 0.265363 1.90016e-12 Final line search alpha, max atom move = 1 1.90016e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53612 | 0.53612 | 0.53612 | 0.0 | 85.62 Neigh | 0.020651 | 0.020651 | 0.020651 | 0.0 | 3.30 Comm | 0.017469 | 0.017469 | 0.017469 | 0.0 | 2.79 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.08 Other | | 0.05124 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557161 -515.4292 -515.4292 -121.11345 311.14208 -272.22623 -402.25619 -515.4292 0 557200 -515.43012 -515.43012 -9.8347692 -6.9987242 -4.3060895 -18.199494 -515.43012 0 557300 -515.43017 -515.43017 -5.9608782 1.2688409 -9.542189 -9.6092864 -515.43017 0 557400 -515.43017 -515.43017 -0.73445075 1.434614 -2.7498371 -0.88812913 -515.43017 0 557500 -515.43017 -515.43017 -0.32543098 0.76564398 -0.96935032 -0.77258661 -515.43017 0 557600 -515.43017 -515.43017 -0.18500113 -0.23764383 -0.093213488 -0.22414606 -515.43017 0 557700 -515.43017 -515.43017 0.0002010347 -0.00016240658 0.0016946078 -0.00092909712 -515.43017 0 557748 -515.43017 -515.43017 3.9168561e-06 -4.2395109e-05 4.0979823e-06 5.0047695e-05 -515.43017 0 Loop time of 0.703679 on 1 procs for 587 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.42919928 -515.430167945 -515.430167945 Force two-norm initial, final = 0.476681 1.1513e-07 Force max component initial, final = 0.317893 3.95532e-08 Final line search alpha, max atom move = 1 3.95532e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59455 | 0.59455 | 0.59455 | 0.0 | 84.49 Neigh | 0.031383 | 0.031383 | 0.031383 | 0.0 | 4.46 Comm | 0.020066 | 0.020066 | 0.020066 | 0.0 | 2.85 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.08 Other | | 0.05697 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557748 -515.51984 -515.51984 -109.36162 402.24733 -305.19257 -425.13963 -515.51984 0 557800 -515.52078 -515.52078 0.79048059 -23.225234 25.844597 -0.24792132 -515.52078 0 557900 -515.5208 -515.5208 1.6491094 2.7944798 1.3605007 0.79234784 -515.5208 0 558000 -515.5208 -515.5208 0.55153454 0.3964128 0.4633499 0.79484093 -515.5208 0 558078 -515.5208 -515.5208 0.0020473114 0.012466229 0.0051670847 -0.011491379 -515.5208 0 Loop time of 0.402132 on 1 procs for 330 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 = -515.519839985 -515.52080357 -515.52080357 Force two-norm initial, final = 0.538895 1.41938e-05 Force max component initial, final = 0.335933 9.8473e-06 Final line search alpha, max atom move = 1 9.8473e-06 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3388 | 0.3388 | 0.3388 | 0.0 | 84.25 Neigh | 0.018717 | 0.018717 | 0.018717 | 0.0 | 4.65 Comm | 0.011575 | 0.011575 | 0.011575 | 0.0 | 2.88 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.08 Other | | 0.03264 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24919 ave 24919 max 24919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24919 Ave neighs/atom = 214.819 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558078 -515.6035 -515.6035 -84.947906 467.47148 -323.71119 -398.60401 -515.6035 0 558100 -515.60421 -515.60421 9.8616431 12.929762 15.546188 1.1089788 -515.60421 0 558200 -515.60428 -515.60428 0.70422944 -1.8412011 3.4476238 0.50626567 -515.60428 0 558300 -515.60428 -515.60428 0.035367992 0.80334267 -0.55264663 -0.14459206 -515.60428 0 558400 -515.60428 -515.60428 0.65628596 0.21503211 1.2537492 0.50007656 -515.60428 0 558500 -515.60429 -515.60429 0.0082820618 -0.041752043 0.0049404321 0.061657796 -515.60429 0 558600 -515.60429 -515.60429 -2.8063024e-05 -2.7618993e-06 -3.5771071e-05 -4.5656101e-05 -515.60429 0 558660 -515.60429 -515.60429 -4.900454e-08 -4.8282128e-08 -5.127254e-08 -4.7458953e-08 -515.60429 0 Loop time of 0.651908 on 1 procs for 582 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 = -515.603503601 -515.604285005 -515.604285005 Force two-norm initial, final = 0.561227 8.6763e-11 Force max component initial, final = 0.369337 4.05116e-11 Final line search alpha, max atom move = 1 4.05116e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56176 | 0.56176 | 0.56176 | 0.0 | 86.17 Neigh | 0.019004 | 0.019004 | 0.019004 | 0.0 | 2.92 Comm | 0.017925 | 0.017925 | 0.017925 | 0.0 | 2.75 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.09 Other | | 0.05252 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24916 ave 24916 max 24916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24916 Ave neighs/atom = 214.793 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558660 -515.67005 -515.67005 -51.554761 492.99743 -324.91872 -322.74299 -515.67005 0 558700 -515.67052 -515.67052 6.0820864 -1.0802532 4.5103249 14.816187 -515.67052 0 558800 -515.67054 -515.67054 1.157075 1.140728 0.41874155 1.9117554 -515.67054 0 558900 -515.67054 -515.67054 -1.5357613 -2.4433362 -1.8324084 -0.3315394 -515.67054 0 559000 -515.67054 -515.67054 -0.050390167 0.26289467 -0.00055298228 -0.41351219 -515.67054 0 559100 -515.67054 -515.67054 0.016221085 0.096563716 -0.14248967 0.094589206 -515.67054 0 559200 -515.67054 -515.67054 0.0069949505 0.0073542285 0.018396618 -0.0047659945 -515.67054 0 559300 -515.67054 -515.67054 5.3488555e-06 2.9409681e-05 1.4110145e-05 -2.747326e-05 -515.67054 0 559310 -515.67054 -515.67054 1.2930628e-05 -0.00012842286 1.3297455e-05 0.00015391729 -515.67054 0 Loop time of 0.728199 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 = -515.670053097 -515.670541313 -515.670541313 Force two-norm initial, final = 0.538834 1.60262e-07 Force max component initial, final = 0.389467 1.21604e-07 Final line search alpha, max atom move = 1 1.21604e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62993 | 0.62993 | 0.62993 | 0.0 | 86.51 Neigh | 0.018707 | 0.018707 | 0.018707 | 0.0 | 2.57 Comm | 0.019978 | 0.019978 | 0.019978 | 0.0 | 2.74 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.08 Other | | 0.05884 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24921 ave 24921 max 24921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24921 Ave neighs/atom = 214.836 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 : 559310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559310 -515.70975 -515.70975 -13.563939 469.82328 -307.46043 -203.05467 -515.70975 0 559400 -515.70995 -515.70995 -1.334011 -0.46104118 -1.9749192 -1.5660726 -515.70995 0 559500 -515.70995 -515.70995 0.70179257 2.8635921 -2.0244239 1.2662095 -515.70995 0 559600 -515.70995 -515.70995 0.51492979 -0.83830332 1.5557795 0.82731314 -515.70995 0 559700 -515.70995 -515.70995 0.15163361 -0.16491823 0.77439927 -0.15458021 -515.70995 0 559800 -515.70995 -515.70995 -0.004657416 0.017084826 -0.020688283 -0.01036879 -515.70995 0 559900 -515.70995 -515.70995 0.00029853419 8.0354831e-05 0.00047161546 0.00034363227 -515.70995 0 560000 -515.70995 -515.70995 -4.132096e-06 -2.4118407e-06 -9.2339787e-06 -7.5046866e-07 -515.70995 0 560100 -515.70995 -515.70995 -7.451181e-10 1.0215464e-09 1.3075522e-09 -4.5644528e-09 -515.70995 0 560161 -515.70995 -515.70995 9.551996e-10 -5.6393782e-09 -6.2220418e-10 9.1271812e-09 -515.70995 0 Loop time of 0.93791 on 1 procs for 851 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.709747107 -515.709948555 -515.709948555 Force two-norm initial, final = 0.474045 8.93076e-12 Force max component initial, final = 0.371136 7.21047e-12 Final line search alpha, max atom move = 1 7.21047e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81421 | 0.81421 | 0.81421 | 0.0 | 86.81 Neigh | 0.020098 | 0.020098 | 0.020098 | 0.0 | 2.14 Comm | 0.025615 | 0.025615 | 0.025615 | 0.0 | 2.73 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.09 Other | | 0.07702 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24922 ave 24922 max 24922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24922 Ave neighs/atom = 214.845 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 : 560161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560161 -515.71443 -515.71443 25.334081 396.7498 -271.90727 -48.840286 -515.71443 0 560200 -515.71448 -515.71448 -0.51574912 -0.21489223 -1.179699 -0.15265615 -515.71448 0 560300 -515.71449 -515.71449 -0.042528944 0.21100182 0.23514995 -0.5737386 -515.71449 0 560400 -515.71449 -515.71449 0.5605316 0.80633596 0.61128329 0.26397555 -515.71449 0 560500 -515.71449 -515.71449 0.019447838 -0.0044293316 0.023160044 0.039612803 -515.71449 0 560579 -515.71449 -515.71449 0.0093530163 0.0088351883 0.0071746183 0.012049242 -515.71449 0 Loop time of 0.447 on 1 procs for 418 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.714428416 -515.714485713 -515.714485713 Force two-norm initial, final = 0.382247 1.37645e-05 Force max component initial, final = 0.313403 9.51838e-06 Final line search alpha, max atom move = 1 9.51838e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39742 | 0.39742 | 0.39742 | 0.0 | 88.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011806 | 0.011806 | 0.011806 | 0.0 | 2.64 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.08 Other | | 0.03733 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24916 ave 24916 max 24916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24916 Ave neighs/atom = 214.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560579 -515.67862 -515.67862 62.673048 281.02168 -221.39486 128.39233 -515.67862 0 560600 -515.67878 -515.67878 3.8463165 3.5571529 7.6712487 0.31054801 -515.67878 0 560700 -515.67879 -515.67879 -0.96760988 -0.078647646 0.49522779 -3.3194098 -515.67879 0 560800 -515.67879 -515.67879 -0.2620862 -0.71827702 0.21156396 -0.27954555 -515.67879 0 560900 -515.67879 -515.67879 -0.27636089 -0.69363144 0.13878495 -0.27423619 -515.67879 0 561000 -515.67879 -515.67879 0.0037002333 -0.03073212 -0.0038448535 0.045677674 -515.67879 0 561066 -515.67879 -515.67879 -0.00037588935 0.0014927019 -0.0034545352 0.0008341652 -515.67879 0 Loop time of 0.511965 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 = -515.678617515 -515.678793682 -515.678793682 Force two-norm initial, final = 0.306995 5.13396e-06 Force max component initial, final = 0.221989 2.7293e-06 Final line search alpha, max atom move = 1 2.7293e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44837 | 0.44837 | 0.44837 | 0.0 | 87.58 Neigh | 0.0075359 | 0.0075359 | 0.0075359 | 0.0 | 1.47 Comm | 0.013934 | 0.013934 | 0.013934 | 0.0 | 2.72 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.08 Other | | 0.0416 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24893 ave 24893 max 24893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24893 Ave neighs/atom = 214.595 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 : 561066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561066 -515.60037 -515.60037 95.761225 135.34869 -164.03507 315.97006 -515.60037 0 561100 -515.60097 -515.60097 -32.361847 -16.811499 25.735374 -106.00942 -515.60097 0 561200 -515.601 -515.601 0.10970797 -0.90470286 0.069536248 1.1642905 -515.601 0 561300 -515.601 -515.601 0.11557663 -0.0050548357 0.2598949 0.091889833 -515.601 0 561400 -515.601 -515.601 1.943115e-05 1.2459706e-05 2.0178135e-05 2.565561e-05 -515.601 0 561500 -515.601 -515.601 5.8134279e-08 3.4819633e-07 7.4135956e-09 -1.8120709e-07 -515.601 0 561571 -515.601 -515.601 2.7637165e-08 4.3545662e-08 1.4174007e-08 2.5191826e-08 -515.601 0 Loop time of 0.537067 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.600371758 -515.601002922 -515.601002922 Force two-norm initial, final = 0.324495 4.28728e-11 Force max component initial, final = 0.249608 3.44021e-11 Final line search alpha, max atom move = 1 3.44021e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45832 | 0.45832 | 0.45832 | 0.0 | 85.34 Neigh | 0.020458 | 0.020458 | 0.020458 | 0.0 | 3.81 Comm | 0.015216 | 0.015216 | 0.015216 | 0.0 | 2.83 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.09 Other | | 0.04248 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24877 ave 24877 max 24877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24877 Ave neighs/atom = 214.457 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 : 561571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561571 -515.48175 -515.48175 127.18762 -17.730552 -105.49655 504.78996 -515.48175 0 561600 -515.4831 -515.4831 -14.692355 -14.252112 -7.7285322 -22.09642 -515.4831 0 561700 -515.48319 -515.48319 0.99657022 -0.6417359 4.4882629 -0.85681638 -515.48319 0 561800 -515.48319 -515.48319 0.76673782 1.9331508 1.9838058 -1.6167431 -515.48319 0 561900 -515.48319 -515.48319 0.31832553 0.71972576 -0.78552316 1.020774 -515.48319 0 562000 -515.48319 -515.48319 0.051586279 0.08596593 -0.067119009 0.13591192 -515.48319 0 562100 -515.48319 -515.48319 0.0028134901 0.0019698414 -0.015463089 0.021933718 -515.48319 0 562200 -515.48319 -515.48319 0.00078969772 9.7720077e-05 0.00068411878 0.0015872543 -515.48319 0 562300 -515.48319 -515.48319 7.1388883e-06 1.4328355e-05 3.5663548e-07 6.7316744e-06 -515.48319 0 562400 -515.48319 -515.48319 1.3188153e-07 1.9886898e-07 9.5255789e-08 1.0151983e-07 -515.48319 0 562401 -515.48319 -515.48319 -1.3568628e-08 2.4591646e-08 -2.9725811e-08 -3.5571718e-08 -515.48319 0 Loop time of 0.923382 on 1 procs for 830 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 = -515.481748628 -515.48318667 -515.48318667 Force two-norm initial, final = 0.444896 5.2667e-11 Force max component initial, final = 0.398806 2.81009e-11 Final line search alpha, max atom move = 1 2.81009e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79353 | 0.79353 | 0.79353 | 0.0 | 85.94 Neigh | 0.02672 | 0.02672 | 0.02672 | 0.0 | 2.89 Comm | 0.028806 | 0.028806 | 0.028806 | 0.0 | 3.12 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.08 Other | | 0.07342 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24865 ave 24865 max 24865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24865 Ave neighs/atom = 214.353 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562401 -515.32875 -515.32875 162.67821 -151.22412 -48.403003 687.66175 -515.32875 0 562500 -515.3313 -515.3313 -8.4658391 -2.3057063 -12.705826 -10.385985 -515.3313 0 562600 -515.3313 -515.3313 0.458379 0.80920104 2.6238963 -2.0579603 -515.3313 0 562700 -515.3313 -515.3313 -1.5077115 0.055541695 -2.7269592 -1.8517169 -515.3313 0 562800 -515.3313 -515.3313 0.016640791 0.0061770665 0.019538566 0.024206739 -515.3313 0 562900 -515.3313 -515.3313 -0.001053942 0.001278175 -0.0014267023 -0.0030132987 -515.3313 0 563000 -515.3313 -515.3313 -8.266446e-06 -7.0485161e-06 -9.74135e-06 -8.0094718e-06 -515.3313 0 563100 -515.3313 -515.3313 -1.3625986e-07 -2.8422208e-07 -1.6261183e-07 3.8054332e-08 -515.3313 0 563188 -515.3313 -515.3313 5.1782633e-09 4.6814812e-09 7.8273329e-09 3.0259757e-09 -515.3313 0 Loop time of 1.36497 on 1 procs for 787 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.32874612 -515.331303692 -515.331303692 Force two-norm initial, final = 0.603305 8.70505e-12 Force max component initial, final = 0.543355 6.18573e-12 Final line search alpha, max atom move = 1 6.18573e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1293 | 1.1293 | 1.1293 | 0.0 | 82.74 Neigh | 0.081554 | 0.081554 | 0.081554 | 0.0 | 5.97 Comm | 0.027743 | 0.027743 | 0.027743 | 0.0 | 2.03 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.06 Other | | 0.1253 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24849 ave 24849 max 24849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24849 Ave neighs/atom = 214.216 Neighbor list builds = 61 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563188 -515.15075 -515.15075 203.8753 -243.98466 3.4009255 852.20964 -515.15075 0 563200 -515.15383 -515.15383 376.97891 293.27835 610.13629 227.52208 -515.15383 0 563300 -515.1546 -515.1546 1.5506658 0.16302389 9.9698889 -5.4809154 -515.1546 0 563400 -515.15462 -515.15462 -1.7502702 -2.1246757 -2.8295997 -0.29653514 -515.15462 0 563500 -515.15462 -515.15462 1.8376489 -0.67366927 1.3601431 4.8264728 -515.15462 0 563600 -515.15462 -515.15462 -0.24728714 -0.45797891 0.28043525 -0.56431776 -515.15462 0 563700 -515.15462 -515.15462 -0.0017779911 -0.0037249796 0.00085056207 -0.0024595559 -515.15462 0 563800 -515.15462 -515.15462 -0.00059783461 -0.0014764702 0.00028406149 -0.00060109512 -515.15462 0 563900 -515.15462 -515.15462 -2.5922599e-08 -2.3943559e-08 -2.2305419e-08 -3.1518819e-08 -515.15462 0 564000 -515.15462 -515.15462 -7.5041044e-08 -5.946342e-08 -2.8053253e-08 -1.3760646e-07 -515.15462 0 564053 -515.15462 -515.15462 -2.9842926e-09 6.8847872e-09 -7.1060572e-09 -8.7316078e-09 -515.15462 0 Loop time of 1.55131 on 1 procs for 865 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.150746467 -515.154620513 -515.154620513 Force two-norm initial, final = 0.75225 1.48622e-11 Force max component initial, final = 0.673501 6.8998e-12 Final line search alpha, max atom move = 1 6.8998e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2963 | 1.2963 | 1.2963 | 0.0 | 83.56 Neigh | 0.10799 | 0.10799 | 0.10799 | 0.0 | 6.96 Comm | 0.032926 | 0.032926 | 0.032926 | 0.0 | 2.12 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.06 Other | | 0.1129 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564053 -514.95949 -514.95949 251.9167 -280.43763 46.720319 989.4674 -514.95949 0 564100 -514.96449 -514.96449 -95.278229 -149.0229 -69.837928 -66.973859 -514.96449 0 564200 -514.96472 -514.96472 -0.5259587 -2.6970846 3.5172995 -2.3980911 -514.96472 0 564300 -514.96472 -514.96472 2.6013839 4.8632892 -0.0087903416 2.949653 -514.96472 0 564400 -514.96473 -514.96473 -0.63743276 -2.633708 0.60596361 0.11544606 -514.96473 0 564500 -514.96473 -514.96473 0.018469329 0.05815656 0.027284963 -0.030033537 -514.96473 0 564600 -514.96473 -514.96473 -0.00024041999 -0.00044452634 -4.2358003e-05 -0.00023437561 -514.96473 0 564700 -514.96473 -514.96473 -7.5549124e-06 -2.7509807e-05 2.568995e-05 -2.0844881e-05 -514.96473 0 564800 -514.96473 -514.96473 -4.9083867e-08 -1.5023619e-06 -5.984306e-07 1.9535409e-06 -514.96473 0 564900 -514.96473 -514.96473 -7.0700018e-08 -1.2895572e-07 -3.5235591e-08 -4.7908748e-08 -514.96473 0 564949 -514.96473 -514.96473 3.4129038e-09 3.006446e-09 3.3485661e-09 3.8836993e-09 -514.96473 0 Loop time of 1.54537 on 1 procs for 896 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.959491812 -514.964725689 -514.964725689 Force two-norm initial, final = 0.869618 7.43349e-12 Force max component initial, final = 0.782183 3.06979e-12 Final line search alpha, max atom move = 1 3.06979e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2883 | 1.2883 | 1.2883 | 0.0 | 83.37 Neigh | 0.058072 | 0.058072 | 0.058072 | 0.0 | 3.76 Comm | 0.06063 | 0.06063 | 0.06063 | 0.0 | 3.92 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.06 Other | | 0.1371 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24816 ave 24816 max 24816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24816 Ave neighs/atom = 213.931 Neighbor list builds = 84 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564949 -514.90178 -514.90178 133.0356 52.86451 -104.51827 450.76056 -514.90178 0 565000 -514.90253 -514.90253 4.914131 2.1935106 7.6614446 4.8874377 -514.90253 0 565100 -514.90256 -514.90256 0.55344274 -2.5158206 -1.2755938 5.4517425 -514.90256 0 565200 -514.90256 -514.90256 0.0077060063 -0.045480953 0.39617423 -0.32757526 -514.90256 0 565269 -514.90256 -514.90256 0.034391995 0.069542558 0.011268669 0.022364757 -514.90256 0 Loop time of 0.698168 on 1 procs for 320 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.901780157 -514.902558162 -514.902558162 Force two-norm initial, final = 0.382575 6.60488e-05 Force max component initial, final = 0.356457 5.50033e-05 Final line search alpha, max atom move = 1 5.50033e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5739 | 0.5739 | 0.5739 | 0.0 | 82.20 Neigh | 0.025588 | 0.025588 | 0.025588 | 0.0 | 3.66 Comm | 0.012442 | 0.012442 | 0.012442 | 0.0 | 1.78 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.05 Other | | 0.0858 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24804 ave 24804 max 24804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24804 Ave neighs/atom = 213.828 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 : 565269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565269 -514.69965 -514.69965 346.65234 -213.46433 86.971856 1166.4495 -514.69965 0 565300 -514.70652 -514.70652 176.19577 213.73368 121.64303 193.21062 -514.70652 0 565400 -514.70712 -514.70712 -7.1696908 -7.9661746 -2.9564172 -10.58648 -514.70712 0 565500 -514.70714 -514.70714 -0.14517738 -3.0468193 3.076308 -0.46502088 -514.70714 0 565600 -514.70714 -514.70714 0.13327772 0.35398196 -0.027574729 0.073425919 -514.70714 0 565700 -514.70714 -514.70714 -0.0037086406 -0.0046633931 -0.0050742589 -0.0013882697 -514.70714 0 565800 -514.70714 -514.70714 -6.0313817e-05 -3.8435664e-05 -8.1949375e-05 -6.0556411e-05 -514.70714 0 565896 -514.70714 -514.70714 -1.0860714e-07 -9.6733215e-08 -4.0861273e-08 -1.8822693e-07 -514.70714 0 Loop time of 1.62004 on 1 procs for 627 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.699654399 -514.707140595 -514.707140595 Force two-norm initial, final = 1.00148 6.42933e-10 Force max component initial, final = 0.922573 1.48867e-10 Final line search alpha, max atom move = 1 1.48867e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3216 | 1.3216 | 1.3216 | 0.0 | 81.58 Neigh | 0.08919 | 0.08919 | 0.08919 | 0.0 | 5.51 Comm | 0.049318 | 0.049318 | 0.049318 | 0.0 | 3.04 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.05 Other | | 0.159 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24772 ave 24772 max 24772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24772 Ave neighs/atom = 213.552 Neighbor list builds = 91 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565896 -514.51845 -514.51845 399.43748 -126.54845 113.69816 1211.1627 -514.51845 0 565900 -514.52155 -514.52155 -1503.8156 -1940.5542 -2512.1817 -58.710929 -514.52155 0 566000 -514.52671 -514.52671 107.09355 116.70097 165.22893 39.350756 -514.52671 0 566100 -514.52677 -514.52677 3.9545509 2.7961221 7.1374575 1.9300732 -514.52677 0 566200 -514.52677 -514.52677 1.2813191 0.75235919 1.1277641 1.963834 -514.52677 0 566300 -514.52677 -514.52677 -2.330724 -1.9178761 -2.0386893 -3.0356067 -514.52677 0 566400 -514.52677 -514.52677 0.067967277 0.17544488 0.42298877 -0.39453181 -514.52677 0 566500 -514.52677 -514.52677 -0.80735151 -0.049188945 -0.61816098 -1.7547046 -514.52677 0 566600 -514.52677 -514.52677 -1.1602631 0.32742211 -3.6605045 -0.147707 -514.52677 0 566700 -514.52677 -514.52677 -0.010411613 0.10671817 -0.026470601 -0.11148241 -514.52677 0 566800 -514.52677 -514.52677 -8.9282429e-05 -0.0011662242 3.263863e-05 0.00086573831 -514.52677 0 566886 -514.52677 -514.52677 -2.5022513e-06 3.5502448e-05 -1.530956e-05 -2.7699641e-05 -514.52677 0 Loop time of 2.08243 on 1 procs for 990 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.518445367 -514.526774221 -514.526774221 Force two-norm initial, final = 1.0271 4.73781e-08 Force max component initial, final = 0.958447 2.81159e-08 Final line search alpha, max atom move = 1 2.81159e-08 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8431 | 1.8431 | 1.8431 | 0.0 | 88.51 Neigh | 0.07103 | 0.07103 | 0.07103 | 0.0 | 3.41 Comm | 0.034404 | 0.034404 | 0.034404 | 0.0 | 1.65 Output | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.02 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.05 Other | | 0.1325 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24772 ave 24772 max 24772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24772 Ave neighs/atom = 213.552 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566886 -514.36301 -514.36301 430.68738 -15.838702 124.26852 1183.6323 -514.36301 0 566900 -514.369 -514.369 -107.71558 -75.844219 -227.45921 -19.843298 -514.369 0 567000 -514.37131 -514.37131 34.10912 58.992419 9.92421 33.410732 -514.37131 0 567100 -514.37133 -514.37133 -3.6604142 -1.3327007 -9.9632845 0.31474261 -514.37133 0 567200 -514.37133 -514.37133 2.1973756 5.4412253 1.3896861 -0.2387847 -514.37133 0 567300 -514.37133 -514.37133 -0.3318753 -0.44562729 -0.26939832 -0.2806003 -514.37133 0 567400 -514.37133 -514.37133 -0.00024489865 -0.001207212 0.00067265955 -0.0002001435 -514.37133 0 567500 -514.37133 -514.37133 -0.00090692134 -0.00034332235 -0.0016737664 -0.00070367525 -514.37133 0 567600 -514.37133 -514.37133 3.8284848e-07 7.6213888e-06 7.7308345e-06 -1.4203678e-05 -514.37133 0 567700 -514.37133 -514.37133 8.2396087e-09 1.2347822e-08 -2.5861784e-09 1.4957182e-08 -514.37133 0 567750 -514.37133 -514.37133 1.9813668e-08 -2.5684225e-09 5.8335539e-08 3.6738863e-09 -514.37133 0 Loop time of 1.14456 on 1 procs for 864 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.363013357 -514.37133458 -514.37133458 Force two-norm initial, final = 0.996743 5.68417e-11 Force max component initial, final = 0.937271 4.62233e-11 Final line search alpha, max atom move = 1 4.62233e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96956 | 0.96956 | 0.96956 | 0.0 | 84.71 Neigh | 0.05239 | 0.05239 | 0.05239 | 0.0 | 4.58 Comm | 0.030843 | 0.030843 | 0.030843 | 0.0 | 2.69 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.08 Other | | 0.09074 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24776 ave 24776 max 24776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24776 Ave neighs/atom = 213.586 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567750 -514.23936 -514.23936 426.40647 85.297534 115.38757 1078.5343 -514.23936 0 567800 -514.24597 -514.24597 23.145278 23.265577 40.15988 6.0103774 -514.24597 0 567900 -514.24663 -514.24663 -0.56424875 -0.13680806 -0.046471083 -1.5094671 -514.24663 0 568000 -514.24664 -514.24664 -0.23262054 0.33036609 -1.7201879 0.69196022 -514.24664 0 568100 -514.24664 -514.24664 -0.44081868 -0.014462846 -0.67875496 -0.62923823 -514.24664 0 568200 -514.24664 -514.24664 0.58878375 1.4921622 0.056235828 0.21795324 -514.24664 0 568300 -514.24664 -514.24664 0.064170995 -0.083658018 0.00031727326 0.27585373 -514.24664 0 568400 -514.24664 -514.24664 0.067064595 -0.02853948 0.21669961 0.013033654 -514.24664 0 568500 -514.24664 -514.24664 -0.0018775654 0.017213151 0.0054448301 -0.028290677 -514.24664 0 568548 -514.24664 -514.24664 8.2161777e-05 -0.0010717114 0.0032466455 -0.0019284488 -514.24664 0 Loop time of 1.95864 on 1 procs for 798 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.239358849 -514.246636496 -514.246636496 Force two-norm initial, final = 0.908563 3.15364e-06 Force max component initial, final = 0.85468 2.57459e-06 Final line search alpha, max atom move = 1 2.57459e-06 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6779 | 1.6779 | 1.6779 | 0.0 | 85.67 Neigh | 0.046102 | 0.046102 | 0.046102 | 0.0 | 2.35 Comm | 0.064149 | 0.064149 | 0.064149 | 0.0 | 3.28 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.05 Other | | 0.1693 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24764 ave 24764 max 24764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24764 Ave neighs/atom = 213.483 Neighbor list builds = 75 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568548 -514.14878 -514.14878 384.65471 156.57985 92.760687 904.62358 -514.14878 0 568600 -514.15381 -514.15381 -32.017883 -41.194348 -29.674173 -25.185129 -514.15381 0 568700 -514.15416 -514.15416 3.9757956 5.1456661 6.7399157 0.041805146 -514.15416 0 568800 -514.15417 -514.15417 1.6338594 -1.8929366 -5.6538926 12.448407 -514.15417 0 568900 -514.15417 -514.15417 0.47699664 0.64085012 0.11914718 0.67099261 -514.15417 0 569000 -514.15417 -514.15417 -0.00066863026 -0.0032739145 0.0010526812 0.00021534248 -514.15417 0 569100 -514.15417 -514.15417 -0.00043952423 -0.00016964291 -0.00083133105 -0.00031759873 -514.15417 0 569200 -514.15417 -514.15417 -7.763231e-06 -4.0085177e-05 5.4177507e-05 -3.7382024e-05 -514.15417 0 569300 -514.15417 -514.15417 -3.3930962e-08 -1.4868754e-06 2.2607606e-06 -8.7567814e-07 -514.15417 0 569400 -514.15417 -514.15417 4.5117207e-09 -4.2559207e-09 1.3441556e-08 4.3495268e-09 -514.15417 0 569401 -514.15417 -514.15417 -6.8388594e-08 -8.6709135e-08 -2.7332597e-08 -9.112405e-08 -514.15417 0 Loop time of 1.72894 on 1 procs for 853 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.148777288 -514.154171132 -514.154171132 Force two-norm initial, final = 0.76829 1.03208e-10 Force max component initial, final = 0.717412 7.2274e-11 Final line search alpha, max atom move = 1 7.2274e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3429 | 1.3429 | 1.3429 | 0.0 | 77.67 Neigh | 0.19232 | 0.19232 | 0.19232 | 0.0 | 11.12 Comm | 0.044864 | 0.044864 | 0.044864 | 0.0 | 2.59 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.06 Other | | 0.1477 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24752 ave 24752 max 24752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24752 Ave neighs/atom = 213.379 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569401 -514.08909 -514.08909 307.94057 181.79048 64.340286 677.69096 -514.08909 0 569500 -514.09219 -514.09219 -8.8718738 -16.379676 -9.6166487 -0.6192964 -514.09219 0 569600 -514.09221 -514.09221 -12.084628 -19.106786 -15.170964 -1.9761331 -514.09221 0 569700 -514.09223 -514.09223 -5.4180893 -7.5209058 -6.054102 -2.6792602 -514.09223 0 569800 -514.09226 -514.09226 7.5616852 16.696778 5.0236639 0.96461394 -514.09226 0 569900 -514.09227 -514.09227 0.56884549 -0.10337745 0.8822549 0.92765901 -514.09227 0 570000 -514.09227 -514.09227 -0.23237514 -0.25578689 -0.18531009 -0.25602845 -514.09227 0 570100 -514.09227 -514.09227 -0.053870731 -0.022312882 -0.094908712 -0.044390598 -514.09227 0 570190 -514.09227 -514.09227 -0.00063866927 0.00015050889 -6.7677502e-05 -0.0019988392 -514.09227 0 Loop time of 0.965753 on 1 procs for 789 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 = -514.089089928 -514.092266901 -514.092266901 Force two-norm initial, final = 0.584923 1.75653e-06 Force max component initial, final = 0.537824 1.58646e-06 Final line search alpha, max atom move = 1 1.58646e-06 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78149 | 0.78149 | 0.78149 | 0.0 | 80.92 Neigh | 0.082044 | 0.082044 | 0.082044 | 0.0 | 8.50 Comm | 0.028641 | 0.028641 | 0.028641 | 0.0 | 2.97 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.08 Other | | 0.07265 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24752 ave 24752 max 24752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24752 Ave neighs/atom = 213.379 Neighbor list builds = 164 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570190 -514.05668 -514.05668 196.57271 144.62377 32.552385 412.54197 -514.05668 0 570200 -514.05737 -514.05737 -17.812299 -11.619971 12.731307 -54.548234 -514.05737 0 570300 -514.05791 -514.05791 2.9380688 6.4698215 5.5162273 -3.1718423 -514.05791 0 570400 -514.05791 -514.05791 -1.1789019 -1.4197683 2.4103401 -4.5272776 -514.05791 0 570500 -514.05791 -514.05791 0.30424704 -0.060728228 1.0555551 -0.082085745 -514.05791 0 570600 -514.05791 -514.05791 -0.012535723 -0.13877136 -0.0023725067 0.1035367 -514.05791 0 570700 -514.05791 -514.05791 0.00027475477 -0.0010767554 -0.00020342469 0.0021044444 -514.05791 0 570800 -514.05791 -514.05791 2.2632429e-05 0.00024226745 -0.0004263561 0.00025198594 -514.05791 0 570804 -514.05791 -514.05791 5.7641081e-06 -5.4179591e-05 0.00013157308 -6.0101161e-05 -514.05791 0 Loop time of 1.19195 on 1 procs for 614 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.056677666 -514.057913156 -514.057913156 Force two-norm initial, final = 0.3631 1.5677e-07 Force max component initial, final = 0.327586 1.04517e-07 Final line search alpha, max atom move = 1 1.04517e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0551 | 1.0551 | 1.0551 | 0.0 | 88.52 Neigh | 0.025033 | 0.025033 | 0.025033 | 0.0 | 2.10 Comm | 0.035971 | 0.035971 | 0.035971 | 0.0 | 3.02 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.05 Other | | 0.07502 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24733 ave 24733 max 24733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24733 Ave neighs/atom = 213.216 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570804 -514.0483 -514.0483 61.739511 57.198869 0.061583669 127.95808 -514.0483 0 570900 -514.04844 -514.04844 -1.8680856 -0.91810328 6.2304171 -10.916571 -514.04844 0 571000 -514.04845 -514.04845 2.4435115 2.2871494 2.6899976 2.3533874 -514.04845 0 571100 -514.04845 -514.04845 0.67392856 2.9304899 -0.3060512 -0.60265304 -514.04845 0 571200 -514.04845 -514.04845 -1.1335715 -0.78692445 -1.1687063 -1.4450836 -514.04845 0 571300 -514.04845 -514.04845 0.0042241098 0.012727874 0.012959375 -0.013014919 -514.04845 0 571396 -514.04845 -514.04845 -0.00016305549 -0.00037964877 0.00010245703 -0.00021197475 -514.04845 0 Loop time of 1.35904 on 1 procs for 592 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.048296548 -514.048450037 -514.048450037 Force two-norm initial, final = 0.116862 3.69407e-07 Force max component initial, final = 0.101644 3.01603e-07 Final line search alpha, max atom move = 1 3.01603e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1754 | 1.1754 | 1.1754 | 0.0 | 86.49 Neigh | 0.036094 | 0.036094 | 0.036094 | 0.0 | 2.66 Comm | 0.043272 | 0.043272 | 0.043272 | 0.0 | 3.18 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.05 Other | | 0.1035 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24709 ave 24709 max 24709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24709 Ave neighs/atom = 213.009 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 : 571396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571396 -514.06267 -514.06267 -79.688561 -49.199996 -31.410761 -158.45493 -514.06267 0 571400 -514.06276 -514.06276 -173.27359 -151.92949 -307.42972 -60.461556 -514.06276 0 571500 -514.06291 -514.06291 -1.7283189 0.33764225 -1.1610197 -4.3615791 -514.06291 0 571600 -514.06291 -514.06291 -2.4283497 1.80451 -5.407564 -3.6819952 -514.06291 0 571700 -514.06291 -514.06291 -0.68460366 -1.3749887 -0.59159412 -0.087228208 -514.06291 0 571800 -514.06291 -514.06291 -1.9378871 -2.2412886 -3.9025362 0.3301636 -514.06291 0 571900 -514.06291 -514.06291 -0.37189911 -0.50561075 -0.60281645 -0.0072701389 -514.06291 0 572000 -514.06291 -514.06291 -0.00094853019 0.0060132824 -0.0060910486 -0.0027678244 -514.06291 0 572100 -514.06291 -514.06291 -1.6313806e-08 -1.5849512e-06 9.8065025e-07 5.5535958e-07 -514.06291 0 572200 -514.06291 -514.06291 -6.2597408e-08 -6.8322791e-08 -6.011296e-08 -5.9356473e-08 -514.06291 0 572257 -514.06291 -514.06291 4.9434891e-08 7.3324475e-08 1.3797468e-07 -6.2994486e-08 -514.06291 0 Loop time of 1.40902 on 1 procs for 861 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.062668757 -514.062912056 -514.062912056 Force two-norm initial, final = 0.141905 1.35529e-10 Force max component initial, final = 0.125884 1.09598e-10 Final line search alpha, max atom move = 1 1.09598e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2354 | 1.2354 | 1.2354 | 0.0 | 87.68 Neigh | 0.02236 | 0.02236 | 0.02236 | 0.0 | 1.59 Comm | 0.041922 | 0.041922 | 0.041922 | 0.0 | 2.98 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.06 Other | | 0.1082 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24715 ave 24715 max 24715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24715 Ave neighs/atom = 213.06 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572257 -514.10097 -514.10097 -212.36277 -140.61611 -62.843909 -433.62829 -514.10097 0 572300 -514.10224 -514.10224 14.206937 -2.5984667 -90.879435 136.09871 -514.10224 0 572400 -514.10241 -514.10241 6.3683467 8.3369095 4.498166 6.2699647 -514.10241 0 572500 -514.10243 -514.10243 -2.030853 -4.1288066 -3.2106341 1.2468815 -514.10243 0 572600 -514.10243 -514.10243 -0.10133591 -0.51278129 -1.4697278 1.6785014 -514.10243 0 572700 -514.10243 -514.10243 -0.23967488 -0.14276017 0.20927069 -0.78553515 -514.10243 0 572800 -514.10243 -514.10243 -0.099215137 -0.10028476 -0.10068752 -0.096673131 -514.10243 0 572900 -514.10243 -514.10243 -0.01013168 -0.011961711 -0.016302119 -0.0021312104 -514.10243 0 573000 -514.10243 -514.10243 0.028908256 0.029271512 0.035739622 0.021713633 -514.10243 0 573010 -514.10243 -514.10243 0.0020550849 0.0023705562 0.0036408324 0.00015386612 -514.10243 0 Loop time of 1.85314 on 1 procs for 753 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.100972643 -514.102428989 -514.102428989 Force two-norm initial, final = 0.382604 3.86643e-06 Force max component initial, final = 0.344443 2.89092e-06 Final line search alpha, max atom move = 1 2.89092e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5268 | 1.5268 | 1.5268 | 0.0 | 82.39 Neigh | 0.15473 | 0.15473 | 0.15473 | 0.0 | 8.35 Comm | 0.026763 | 0.026763 | 0.026763 | 0.0 | 1.44 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.05 Other | | 0.1439 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24703 ave 24703 max 24703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24703 Ave neighs/atom = 212.957 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573010 -514.16617 -514.16617 -321.99807 -186.32758 -92.470538 -687.19609 -514.16617 0 573100 -514.1696 -514.1696 5.1825147 3.8347141 9.6370283 2.0758018 -514.1696 0 573200 -514.16961 -514.16961 3.4640913 0.44543912 4.571451 5.3753838 -514.16961 0 573300 -514.16961 -514.16961 -0.24770932 1.2618705 -2.5793355 0.57433701 -514.16961 0 573400 -514.16961 -514.16961 0.05172123 -0.11413129 0.88083189 -0.61153691 -514.16961 0 573500 -514.16961 -514.16961 -0.027541167 -0.27578751 -0.0089882057 0.20215222 -514.16961 0 573600 -514.16961 -514.16961 -0.051739451 0.21383585 0.17306693 -0.54212113 -514.16961 0 573700 -514.16961 -514.16961 -0.015968978 0.021236756 -0.16042245 0.091278762 -514.16961 0 573800 -514.16961 -514.16961 -0.0058632479 -0.011667566 0.042079594 -0.048001772 -514.16961 0 573808 -514.16961 -514.16961 -0.0053467766 0.061701201 -0.020523535 -0.057217995 -514.16961 0 Loop time of 1.60284 on 1 procs for 798 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.166170954 -514.16960843 -514.16960843 Force two-norm initial, final = 0.59714 7.10867e-05 Force max component initial, final = 0.545647 4.89675e-05 Final line search alpha, max atom move = 1 4.89675e-05 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3251 | 1.3251 | 1.3251 | 0.0 | 82.67 Neigh | 0.065087 | 0.065087 | 0.065087 | 0.0 | 4.06 Comm | 0.072102 | 0.072102 | 0.072102 | 0.0 | 4.50 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.06 Other | | 0.1394 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24723 ave 24723 max 24723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24723 Ave neighs/atom = 213.129 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573808 -514.26165 -514.26165 -406.81883 -180.29125 -118.75369 -921.41155 -514.26165 0 573900 -514.26727 -514.26727 -20.913734 -31.712992 2.7321013 -33.760311 -514.26727 0 574000 -514.26739 -514.26739 8.496868 18.319167 7.5292769 -0.35784006 -514.26739 0 574100 -514.2674 -514.2674 3.96214 6.1869527 4.6260239 1.0734434 -514.2674 0 574200 -514.26741 -514.26741 -1.5489463 -0.10949879 -2.0099824 -2.5273577 -514.26741 0 574300 -514.26741 -514.26741 0.02239653 0.42464826 -0.60411974 0.24666106 -514.26741 0 574400 -514.26741 -514.26741 0.0011224051 -0.013157002 0.0056109915 0.010913225 -514.26741 0 574500 -514.26741 -514.26741 0.00021049792 0.00034576435 6.3559616e-05 0.00022216979 -514.26741 0 574600 -514.26741 -514.26741 2.2549864e-08 1.8440727e-07 -1.2511021e-07 8.3525324e-09 -514.26741 0 574670 -514.26741 -514.26741 -1.2642629e-08 -1.3815575e-08 -1.2046345e-08 -1.2065968e-08 -514.26741 0 Loop time of 1.44346 on 1 procs for 862 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.261654839 -514.267413226 -514.267413226 Force two-norm initial, final = 0.787565 2.11757e-11 Force max component initial, final = 0.731194 1.09564e-11 Final line search alpha, max atom move = 1 1.09564e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1918 | 1.1918 | 1.1918 | 0.0 | 82.56 Neigh | 0.12129 | 0.12129 | 0.12129 | 0.0 | 8.40 Comm | 0.033115 | 0.033115 | 0.033115 | 0.0 | 2.29 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.06 Other | | 0.09619 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24727 ave 24727 max 24727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24727 Ave neighs/atom = 213.164 Neighbor list builds = 142 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574670 -514.38995 -514.38995 -471.44504 -140.77866 -140.0774 -1133.479 -514.38995 0 574700 -514.39671 -514.39671 13.67967 59.914094 16.397007 -35.27209 -514.39671 0 574800 -514.39789 -514.39789 2.1629503 -12.59278 9.8309666 9.2506648 -514.39789 0 574900 -514.3979 -514.3979 -2.8161746 -1.5843524 -5.3192109 -1.5449605 -514.3979 0 575000 -514.39791 -514.39791 0.43320446 -0.35071184 1.0607584 0.58956687 -514.39791 0 575080 -514.39791 -514.39791 -0.014187223 0.051244844 0.05677833 -0.15058484 -514.39791 0 Loop time of 0.754898 on 1 procs for 410 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.389946796 -514.397905243 -514.397905243 Force two-norm initial, final = 0.957398 0.000134354 Force max component initial, final = 0.898844 0.000119402 Final line search alpha, max atom move = 1 0.000119402 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55133 | 0.55133 | 0.55133 | 0.0 | 73.03 Neigh | 0.081605 | 0.081605 | 0.081605 | 0.0 | 10.81 Comm | 0.035621 | 0.035621 | 0.035621 | 0.0 | 4.72 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.05 Other | | 0.08585 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24739 ave 24739 max 24739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24739 Ave neighs/atom = 213.267 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575080 -514.55092 -514.55092 -503.80627 -66.699886 -148.79473 -1295.9242 -514.55092 0 575100 -514.55816 -514.55816 324.29145 373.38277 526.59028 72.901303 -514.55816 0 575200 -514.56026 -514.56026 2.6526701 -17.493372 22.697566 2.7538156 -514.56026 0 575300 -514.56031 -514.56031 0.32771965 -4.0333521 13.504623 -8.4881122 -514.56031 0 575400 -514.56032 -514.56032 0.014720928 -0.16644062 0.087743319 0.12286009 -514.56032 0 575500 -514.56032 -514.56032 -0.00062493099 -0.0061180689 0.0005605364 0.0036827396 -514.56032 0 575600 -514.56032 -514.56032 -0.00024467709 -0.00013356258 -0.0003169939 -0.00028347479 -514.56032 0 575687 -514.56032 -514.56032 6.2168711e-06 1.4449396e-05 -1.9359046e-06 6.1371221e-06 -514.56032 0 Loop time of 1.60621 on 1 procs for 607 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.55092115 -514.560316903 -514.560316903 Force two-norm initial, final = 1.08619 1.34152e-08 Force max component initial, final = 1.02686 1.14402e-08 Final line search alpha, max atom move = 1 1.14402e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3188 | 1.3188 | 1.3188 | 0.0 | 82.11 Neigh | 0.15369 | 0.15369 | 0.15369 | 0.0 | 9.57 Comm | 0.02815 | 0.02815 | 0.02815 | 0.0 | 1.75 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.04 Other | | 0.1048 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24771 ave 24771 max 24771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24771 Ave neighs/atom = 213.543 Neighbor list builds = 134 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575687 -514.73981 -514.73981 -495.71462 33.390343 -138.37565 -1382.1586 -514.73981 0 575700 -514.74646 -514.74646 -1.3862318 -57.93753 269.62829 -215.84945 -514.74646 0 575800 -514.74944 -514.74944 15.981709 1.6119115 44.920647 1.4125676 -514.74944 0 575900 -514.74947 -514.74947 -1.4065866 0.42861843 -4.977618 0.32923964 -514.74947 0 576000 -514.74947 -514.74947 1.4365751 0.32000834 0.6928187 3.2968983 -514.74947 0 576100 -514.74947 -514.74947 -1.2088752 -0.58740989 0.38867541 -3.4278911 -514.74947 0 576200 -514.74947 -514.74947 -0.02163679 0.48431872 -0.51690967 -0.032319424 -514.74947 0 576300 -514.74947 -514.74947 0.010287026 0.13997995 -0.25544146 0.14632258 -514.74947 0 576396 -514.74947 -514.74947 -0.0085513629 -0.11373411 0.072924454 0.015155568 -514.74947 0 Loop time of 1.41882 on 1 procs for 709 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.739811781 -514.749470791 -514.749470791 Force two-norm initial, final = 1.15511 0.000109744 Force max component initial, final = 1.09435 8.99792e-05 Final line search alpha, max atom move = 1 8.99792e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.152 | 1.152 | 1.152 | 0.0 | 81.20 Neigh | 0.086449 | 0.086449 | 0.086449 | 0.0 | 6.09 Comm | 0.072794 | 0.072794 | 0.072794 | 0.0 | 5.13 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.06 Other | | 0.1066 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24796 ave 24796 max 24796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24796 Ave neighs/atom = 213.759 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576396 -514.94688 -514.94688 -455.14884 127.86724 -110.21697 -1383.0968 -514.94688 0 576400 -514.95148 -514.95148 -1149.3765 -1613.6931 -535.41092 -1299.0255 -514.95148 0 576500 -514.95561 -514.95561 -46.344252 -62.928518 -42.23073 -33.873508 -514.95561 0 576600 -514.95571 -514.95571 -1.133991 -0.60377378 -1.9673121 -0.83088713 -514.95571 0 576700 -514.95571 -514.95571 -3.0773814 -3.4711515 -2.3390842 -3.4219085 -514.95571 0 576800 -514.95571 -514.95571 0.041675334 -0.12414108 0.26833072 -0.019163637 -514.95571 0 576900 -514.95571 -514.95571 0.4919244 0.21802685 0.61219508 0.64555125 -514.95571 0 577000 -514.95571 -514.95571 -0.016324993 -0.001977091 -0.015722179 -0.031275709 -514.95571 0 577100 -514.95571 -514.95571 -3.5088008e-06 9.8975786e-06 -1.8969734e-05 -1.4542471e-06 -514.95571 0 577200 -514.95571 -514.95571 1.8365476e-07 1.7435157e-07 1.9668988e-07 1.7992283e-07 -514.95571 0 577206 -514.95571 -514.95571 1.9592045e-08 1.6972856e-08 3.0321293e-08 1.1481987e-08 -514.95571 0 Loop time of 1.50354 on 1 procs for 810 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.946883125 -514.955708607 -514.955708607 Force two-norm initial, final = 1.15817 5.44904e-11 Force max component initial, final = 1.09433 2.39793e-11 Final line search alpha, max atom move = 1 2.39793e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2374 | 1.2374 | 1.2374 | 0.0 | 82.30 Neigh | 0.075325 | 0.075325 | 0.075325 | 0.0 | 5.01 Comm | 0.032288 | 0.032288 | 0.032288 | 0.0 | 2.15 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.06 Other | | 0.1574 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24828 ave 24828 max 24828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24828 Ave neighs/atom = 214.034 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577206 -515.15903 -515.15903 -396.36396 184.35791 -68.914182 -1304.5356 -515.15903 0 577300 -515.16628 -515.16628 -34.060024 -85.565877 -47.354673 30.740478 -515.16628 0 577400 -515.16631 -515.16631 -0.40728724 2.3341907 3.2594339 -6.8154863 -515.16631 0 577500 -515.16631 -515.16631 0.055842665 -0.20345488 0.31449585 0.056487026 -515.16631 0 577600 -515.16631 -515.16631 0.00017677216 0.015011862 -0.010273846 -0.0042076989 -515.16631 0 577685 -515.16631 -515.16631 -0.01207195 -0.011136647 -0.011353494 -0.013725709 -515.16631 0 Loop time of 0.908669 on 1 procs for 479 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.159030761 -515.166307562 -515.166307562 Force two-norm initial, final = 1.09689 1.66349e-05 Force max component initial, final = 1.03158 1.08551e-05 Final line search alpha, max atom move = 1 1.08551e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67423 | 0.67423 | 0.67423 | 0.0 | 74.20 Neigh | 0.098525 | 0.098525 | 0.098525 | 0.0 | 10.84 Comm | 0.050914 | 0.050914 | 0.050914 | 0.0 | 5.60 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.05 Other | | 0.08446 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24850 ave 24850 max 24850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24850 Ave neighs/atom = 214.224 Neighbor list builds = 98 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577685 -515.36194 -515.36194 -331.29577 186.97894 -15.74641 -1165.1198 -515.36194 0 577700 -515.36619 -515.36619 -0.61315091 56.739992 -121.54618 62.966738 -515.36619 0 577800 -515.36735 -515.36735 -2.2644491 3.9002219 -3.8868592 -6.8067101 -515.36735 0 577900 -515.36739 -515.36739 0.85694833 14.070745 -6.1465721 -5.3533283 -515.36739 0 578000 -515.3674 -515.3674 0.27837828 0.69350584 0.085584207 0.056044798 -515.3674 0 578100 -515.3674 -515.3674 0.090501325 0.074550042 0.14600205 0.050951882 -515.3674 0 578200 -515.3674 -515.3674 0.0073372861 0.0098187941 0.0083761695 0.0038168946 -515.3674 0 578300 -515.3674 -515.3674 0.003649874 0.0038369691 -0.0069326168 0.01404527 -515.3674 0 578400 -515.3674 -515.3674 0.00052677315 0.0011299282 -0.00023964943 0.00069004073 -515.3674 0 578494 -515.3674 -515.3674 -9.9400155e-08 -8.6348991e-08 -1.2711848e-07 -8.4732991e-08 -515.3674 0 Loop time of 1.0646 on 1 procs for 809 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.361943909 -515.367395621 -515.367395621 Force two-norm initial, final = 0.981732 2.26843e-10 Force max component initial, final = 0.920922 1.00448e-10 Final line search alpha, max atom move = 1 1.00448e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8711 | 0.8711 | 0.8711 | 0.0 | 81.82 Neigh | 0.06479 | 0.06479 | 0.06479 | 0.0 | 6.09 Comm | 0.028455 | 0.028455 | 0.028455 | 0.0 | 2.67 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.08 Other | | 0.09924 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24842 ave 24842 max 24842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24842 Ave neighs/atom = 214.155 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578494 -515.54215 -515.54215 -268.34273 132.00946 46.858781 -983.89642 -515.54215 0 578500 -515.54455 -515.54455 -94.786864 -90.867432 -145.86273 -47.630426 -515.54455 0 578600 -515.54581 -515.54581 -8.3500866 -18.559625 -11.962957 5.4723218 -515.54581 0 578700 -515.54583 -515.54583 3.7767625 3.0549875 16.952118 -8.6768177 -515.54583 0 578800 -515.54584 -515.54584 -0.26701315 -0.31731429 -0.37915708 -0.1045681 -515.54584 0 578900 -515.54584 -515.54584 0.10087311 0.048022189 0.13376617 0.12083096 -515.54584 0 579000 -515.54584 -515.54584 6.3758404e-05 0.00018822217 5.8918181e-05 -5.5865137e-05 -515.54584 0 579100 -515.54584 -515.54584 -5.1690268e-07 1.3893762e-05 -3.8191196e-08 -1.5406279e-05 -515.54584 0 579200 -515.54584 -515.54584 -2.7552494e-08 -2.6287623e-08 -3.3304208e-08 -2.306565e-08 -515.54584 0 Loop time of 1.84099 on 1 procs for 706 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.542153677 -515.545835244 -515.545835244 Force two-norm initial, final = 0.827309 4.1864e-11 Force max component initial, final = 0.777422 2.63092e-11 Final line search alpha, max atom move = 1 2.63092e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.561 | 1.561 | 1.561 | 0.0 | 84.79 Neigh | 0.14135 | 0.14135 | 0.14135 | 0.0 | 7.68 Comm | 0.040917 | 0.040917 | 0.040917 | 0.0 | 2.22 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.04 Other | | 0.09681 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579200 -515.68856 -515.68856 -209.62629 28.046776 116.79811 -773.72375 -515.68856 0 579300 -515.69073 -515.69073 -5.7474651 -8.2639307 0.75615018 -9.7346147 -515.69073 0 579400 -515.69073 -515.69073 -1.2776706 -2.1756464 -2.3241534 0.66678806 -515.69073 0 579500 -515.69073 -515.69073 0.48451651 -0.10112334 2.3473374 -0.79266453 -515.69073 0 579600 -515.69073 -515.69073 0.20864327 0.01913894 0.25317417 0.35361669 -515.69073 0 579700 -515.69073 -515.69073 -3.3720211e-05 -0.0010025476 -0.0016228533 0.0025242403 -515.69073 0 579779 -515.69073 -515.69073 0.0001214952 5.0413796e-05 0.00019366205 0.00012040976 -515.69073 0 Loop time of 1.10624 on 1 procs for 579 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.688560938 -515.690733088 -515.690733088 Force two-norm initial, final = 0.651748 1.84816e-07 Force max component initial, final = 0.611209 1.52954e-07 Final line search alpha, max atom move = 1 1.52954e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93397 | 0.93397 | 0.93397 | 0.0 | 84.43 Neigh | 0.073465 | 0.073465 | 0.073465 | 0.0 | 6.64 Comm | 0.018859 | 0.018859 | 0.018859 | 0.0 | 1.70 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.05 Other | | 0.07926 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579779 -515.79351 -515.79351 -155.05305 -107.27263 190.77053 -548.65705 -515.79351 0 579800 -515.79443 -515.79443 19.457841 36.153108 8.0029462 14.217467 -515.79443 0 579900 -515.79456 -515.79456 -9.6622326 -15.303615 -5.2687015 -8.4143817 -515.79456 0 580000 -515.79457 -515.79457 0.18570582 -0.30400792 -0.014514968 0.87564035 -515.79457 0 580100 -515.79457 -515.79457 -0.0063777117 -0.038336996 0.00041558083 0.01878828 -515.79457 0 580142 -515.79457 -515.79457 0.0054556826 0.02115729 -0.0048964477 0.00010620532 -515.79457 0 Loop time of 0.990426 on 1 procs for 363 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.793513787 -515.794567363 -515.794567363 Force two-norm initial, final = 0.488637 4.20631e-05 Force max component initial, final = 0.433343 1.67087e-05 Final line search alpha, max atom move = 1 1.67087e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78355 | 0.78355 | 0.78355 | 0.0 | 79.11 Neigh | 0.080977 | 0.080977 | 0.080977 | 0.0 | 8.18 Comm | 0.027771 | 0.027771 | 0.027771 | 0.0 | 2.80 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.04 Other | | 0.09762 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24902 ave 24902 max 24902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24902 Ave neighs/atom = 214.672 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580142 -515.85349 -515.85349 -104.01852 -251.91514 263.07392 -323.21434 -515.85349 0 580200 -515.85385 -515.85385 -16.971742 2.5205203 -15.60819 -37.827555 -515.85385 0 580300 -515.85386 -515.85386 0.47330525 0.37320691 0.79658919 0.25011965 -515.85386 0 580400 -515.85386 -515.85386 0.36746875 1.0833791 0.14281533 -0.12378815 -515.85386 0 580500 -515.85386 -515.85386 2.0235505 2.915842 2.0843819 1.0704278 -515.85386 0 580600 -515.85386 -515.85386 0.0050063125 0.0057397838 -0.00037426342 0.009653417 -515.85386 0 580700 -515.85386 -515.85386 -0.00050113429 -0.00087062857 0.00069331714 -0.0013260914 -515.85386 0 580800 -515.85386 -515.85386 1.389575e-06 1.443763e-05 -3.1200825e-05 2.093192e-05 -515.85386 0 580900 -515.85386 -515.85386 9.3449252e-09 2.6340444e-07 -6.3044752e-07 3.9507785e-07 -515.85386 0 580933 -515.85386 -515.85386 4.286079e-09 7.1264879e-09 -3.9372855e-09 9.6690347e-09 -515.85386 0 Loop time of 1.89942 on 1 procs for 791 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.853486924 -515.853857893 -515.853857893 Force two-norm initial, final = 0.39369 3.38875e-11 Force max component initial, final = 0.255255 7.76385e-12 Final line search alpha, max atom move = 1 7.76385e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6912 | 1.6912 | 1.6912 | 0.0 | 89.04 Neigh | 0.032668 | 0.032668 | 0.032668 | 0.0 | 1.72 Comm | 0.0437 | 0.0437 | 0.0437 | 0.0 | 2.30 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.05 Other | | 0.1308 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 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 : 580933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580933 -515.86916 -515.86916 -57.737876 -386.13993 324.34402 -111.41772 -515.86916 0 581000 -515.86925 -515.86925 3.1239454 4.6129456 1.1896141 3.5692764 -515.86925 0 581100 -515.86925 -515.86925 -1.346962 -1.1966914 -0.87540844 -1.968786 -515.86925 0 581198 -515.86925 -515.86925 0.02324839 0.094640123 -0.05117526 0.026280308 -515.86925 0 Loop time of 0.318487 on 1 procs for 265 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 = -515.869161123 -515.869251694 -515.869251694 Force two-norm initial, final = 0.408819 0.000134424 Force max component initial, final = 0.304929 7.47463e-05 Final line search alpha, max atom move = 1 7.47463e-05 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27661 | 0.27661 | 0.27661 | 0.0 | 86.85 Neigh | 0.0088797 | 0.0088797 | 0.0088797 | 0.0 | 2.79 Comm | 0.0082874 | 0.0082874 | 0.0082874 | 0.0 | 2.60 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Modify | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.08 Other | | 0.02441 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 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 : 581198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581198 -515.84498 -515.84498 -15.164318 -490.52317 368.49734 76.532877 -515.84498 0 581200 -515.84506 -515.84506 -23.577349 -19.847197 -24.217407 -26.667442 -515.84506 0 581300 -515.84509 -515.84509 -2.2145973 -2.8353865 0.50099602 -4.3094015 -515.84509 0 581400 -515.8451 -515.8451 0.0093766474 0.055191942 -0.049024743 0.021962743 -515.8451 0 581440 -515.8451 -515.8451 0.034153662 0.042034693 0.02700822 0.033418072 -515.8451 0 Loop time of 0.442648 on 1 procs for 242 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.844979939 -515.845095183 -515.845095183 Force two-norm initial, final = 0.489268 6.48724e-05 Force max component initial, final = 0.387345 3.32007e-05 Final line search alpha, max atom move = 1 3.32007e-05 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39834 | 0.39834 | 0.39834 | 0.0 | 89.99 Neigh | 0.0039439 | 0.0039439 | 0.0039439 | 0.0 | 0.89 Comm | 0.0076804 | 0.0076804 | 0.0076804 | 0.0 | 1.74 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.06 Other | | 0.03235 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 581440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581440 -515.78836 -515.78836 25.391485 -550.16339 392.35395 233.98389 -515.78836 0 581500 -515.78867 -515.78867 -0.54721239 -0.24861619 -1.471623 0.078602002 -515.78867 0 581600 -515.78868 -515.78868 -0.90909272 -0.81798709 -1.7649995 -0.1442916 -515.78868 0 581656 -515.78868 -515.78868 0.091337128 0.11890775 0.014195485 0.14090815 -515.78868 0 Loop time of 0.302794 on 1 procs for 216 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.788355736 -515.78867758 -515.78867758 Force two-norm initial, final = 0.56943 0.000151351 Force max component initial, final = 0.434438 0.000111261 Final line search alpha, max atom move = 1 0.000111261 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25349 | 0.25349 | 0.25349 | 0.0 | 83.72 Neigh | 0.0070376 | 0.0070376 | 0.0070376 | 0.0 | 2.32 Comm | 0.0069132 | 0.0069132 | 0.0069132 | 0.0 | 2.28 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.01 Modify | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.07 Other | | 0.03511 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24870 ave 24870 max 24870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24870 Ave neighs/atom = 214.397 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 : 581656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581656 -515.70867 -515.70867 65.541524 -556.26176 394.33217 358.55416 -515.70867 0 581700 -515.70925 -515.70925 5.863495 -0.36636296 10.837294 7.1195541 -515.70925 0 581800 -515.70927 -515.70927 0.29522507 0.3082012 0.39729347 0.18018054 -515.70927 0 581900 -515.70927 -515.70927 -0.00053478827 -0.00042081662 0.0092725176 -0.010456066 -515.70927 0 581980 -515.70927 -515.70927 0.0032487251 -0.0017173882 0.0030364762 0.0084270873 -515.70927 0 Loop time of 0.643973 on 1 procs for 324 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.708674592 -515.709266671 -515.709266671 Force two-norm initial, final = 0.617487 7.21825e-06 Force max component initial, final = 0.439264 6.65409e-06 Final line search alpha, max atom move = 1 6.65409e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55852 | 0.55852 | 0.55852 | 0.0 | 86.73 Neigh | 0.017589 | 0.017589 | 0.017589 | 0.0 | 2.73 Comm | 0.011284 | 0.011284 | 0.011284 | 0.0 | 1.75 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.01 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.06 Other | | 0.05616 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24853 ave 24853 max 24853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24853 Ave neighs/atom = 214.25 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 : 581980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581980 -515.61625 -515.61625 106.77792 -507.10466 375.25448 452.18393 -515.61625 0 582000 -515.617 -515.617 -16.619284 -29.190831 -11.99235 -8.6746715 -515.617 0 582100 -515.61708 -515.61708 0.10433267 3.4676071 6.9066204 -10.06123 -515.61708 0 582200 -515.61708 -515.61708 -0.073953956 -2.1607496 1.4966186 0.44226912 -515.61708 0 582300 -515.61708 -515.61708 0.41458311 0.071289732 0.45490094 0.71755867 -515.61708 0 582400 -515.61709 -515.61709 0.13237548 0.12664532 0.15231501 0.11816609 -515.61709 0 582500 -515.61709 -515.61709 0.00030144028 0.0005096082 1.7803677e-05 0.00037690895 -515.61709 0 582600 -515.61709 -515.61709 2.9179477e-05 0.0001008591 -2.4297867e-05 1.0977194e-05 -515.61709 0 582700 -515.61709 -515.61709 -2.6184708e-08 2.7058479e-09 1.7224212e-08 -9.8484185e-08 -515.61709 0 582768 -515.61709 -515.61709 2.6020571e-09 5.0953109e-09 6.9255668e-09 -4.2147063e-09 -515.61709 0 Loop time of 1.77396 on 1 procs for 788 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.616250116 -515.617085012 -515.617085012 Force two-norm initial, final = 0.625967 8.92055e-12 Force max component initial, final = 0.400467 5.46881e-12 Final line search alpha, max atom move = 1 5.46881e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4634 | 1.4634 | 1.4634 | 0.0 | 82.49 Neigh | 0.035929 | 0.035929 | 0.035929 | 0.0 | 2.03 Comm | 0.028194 | 0.028194 | 0.028194 | 0.0 | 1.59 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.05 Other | | 0.2453 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24861 ave 24861 max 24861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24861 Ave neighs/atom = 214.319 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582768 -515.52134 -515.52134 147.98891 -409.34742 337.54387 515.77028 -515.52134 0 582800 -515.52226 -515.52226 -8.2103289 9.6190209 -14.73292 -19.517087 -515.52226 0 582900 -515.52232 -515.52232 1.0958267 5.0682112 -5.5042763 3.7235452 -515.52232 0 583000 -515.52232 -515.52232 -1.3954401 -3.0438773 0.96174877 -2.1041918 -515.52232 0 583100 -515.52232 -515.52232 -0.73769173 -0.64017614 0.82486059 -2.3977596 -515.52232 0 583200 -515.52232 -515.52232 -0.15185078 -0.20676385 -0.59041471 0.34162622 -515.52232 0 583300 -515.52232 -515.52232 -0.0035274463 -0.016796008 0.011756554 -0.0055428842 -515.52232 0 583400 -515.52232 -515.52232 -8.9412785e-05 0.0003817748 -7.0590537e-05 -0.00057942262 -515.52232 0 Loop time of 0.886044 on 1 procs for 632 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.521336539 -515.522323494 -515.522323494 Force two-norm initial, final = 0.600049 6.8092e-07 Force max component initial, final = 0.407346 4.57585e-07 Final line search alpha, max atom move = 1 4.57585e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72887 | 0.72887 | 0.72887 | 0.0 | 82.26 Neigh | 0.045184 | 0.045184 | 0.045184 | 0.0 | 5.10 Comm | 0.038061 | 0.038061 | 0.038061 | 0.0 | 4.30 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.07 Other | | 0.07317 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583400 -515.43315 -515.43315 181.03985 -282.73486 284.68 541.1744 -515.43315 0 583500 -515.43414 -515.43414 -2.2021457 -1.9888457 -2.4400671 -2.1775243 -515.43414 0 583600 -515.43414 -515.43414 -1.1673959 -1.1276191 -1.0319529 -1.3426157 -515.43414 0 583700 -515.43414 -515.43414 -1.014898 -0.92270657 -0.46151 -1.6604773 -515.43414 0 583800 -515.43414 -515.43414 0.72419083 0.44892785 0.43079966 1.292845 -515.43414 0 583900 -515.43414 -515.43414 0.37566548 0.26627339 0.57934974 0.28137331 -515.43414 0 584000 -515.43414 -515.43414 -0.15251947 -0.23635413 -0.10312265 -0.11808163 -515.43414 0 584100 -515.43414 -515.43414 -0.0028745663 0.015329071 -0.026948677 0.002995907 -515.43414 0 584200 -515.43414 -515.43414 5.4211973e-05 -0.0019304117 0.0013432424 0.00074980521 -515.43414 0 584281 -515.43414 -515.43414 -9.4495397e-06 -1.4214649e-06 -5.8755321e-06 -2.1051622e-05 -515.43414 0 Loop time of 1.88084 on 1 procs for 881 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.433146406 -515.434144168 -515.434144168 Force two-norm initial, final = 0.548491 1.88575e-08 Force max component initial, final = 0.42746 1.66273e-08 Final line search alpha, max atom move = 1 1.66273e-08 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6615 | 1.6615 | 1.6615 | 0.0 | 88.34 Neigh | 0.01746 | 0.01746 | 0.01746 | 0.0 | 0.93 Comm | 0.036072 | 0.036072 | 0.036072 | 0.0 | 1.92 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.05 Other | | 0.1647 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24847 ave 24847 max 24847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24847 Ave neighs/atom = 214.198 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 : 584281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584281 -515.35905 -515.35905 192.40414 -162.97302 220.44561 519.73984 -515.35905 0 584300 -515.35978 -515.35978 -67.297387 -81.962255 -129.03319 9.1032836 -515.35978 0 584400 -515.35989 -515.35989 3.971787 3.8386878 3.0595769 5.0170964 -515.35989 0 584500 -515.35989 -515.35989 1.2449433 1.0669606 1.9028995 0.76496989 -515.35989 0 584600 -515.35989 -515.35989 0.0095961327 0.019744677 0.00091193346 0.0081317875 -515.35989 0 584638 -515.35989 -515.35989 -0.0014288213 -0.020671814 0.0089350688 0.007450281 -515.35989 0 Loop time of 1.05251 on 1 procs for 357 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.359047211 -515.359891943 -515.359891943 Force two-norm initial, final = 0.478768 2.03446e-05 Force max component initial, final = 0.41059 1.63343e-05 Final line search alpha, max atom move = 1 1.63343e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89924 | 0.89924 | 0.89924 | 0.0 | 85.44 Neigh | 0.043561 | 0.043561 | 0.043561 | 0.0 | 4.14 Comm | 0.015317 | 0.015317 | 0.015317 | 0.0 | 1.46 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.04 Other | | 0.09383 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24847 ave 24847 max 24847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24847 Ave neighs/atom = 214.198 Neighbor list builds = 41 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584638 -515.30426 -515.30426 176.39976 -73.596674 149.09819 453.69775 -515.30426 0 584700 -515.30483 -515.30483 -0.0026054248 -5.1772946 5.0756643 0.093813986 -515.30483 0 584800 -515.30483 -515.30483 1.908919 3.8448256 0.6278552 1.2540761 -515.30483 0 584900 -515.30483 -515.30483 0.35293722 0.53647566 0.067709691 0.45462631 -515.30483 0 585000 -515.30483 -515.30483 -0.00020980496 0.097710781 0.032039415 -0.13037961 -515.30483 0 585100 -515.30483 -515.30483 -1.09243e-05 -1.7194862e-05 -1.7707002e-05 2.1289646e-06 -515.30483 0 585164 -515.30483 -515.30483 9.5936071e-08 1.6155086e-07 2.6881345e-08 9.9376012e-08 -515.30483 0 Loop time of 1.35695 on 1 procs for 526 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.304263148 -515.304834812 -515.304834812 Force two-norm initial, final = 0.392303 3.08631e-10 Force max component initial, final = 0.358474 1.27666e-10 Final line search alpha, max atom move = 1 1.27666e-10 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.186 | 1.186 | 1.186 | 0.0 | 87.40 Neigh | 0.023839 | 0.023839 | 0.023839 | 0.0 | 1.76 Comm | 0.051602 | 0.051602 | 0.051602 | 0.0 | 3.80 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.05 Other | | 0.0948 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 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 : 585164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585164 -515.27184 -515.27184 135.03054 -19.342807 74.015954 350.41848 -515.27184 0 585200 -515.27209 -515.27209 -7.6785465 -2.7503933 -2.4030098 -17.882237 -515.27209 0 585300 -515.27212 -515.27212 0.32946144 -0.44210992 -0.72902709 2.1595213 -515.27212 0 585400 -515.27212 -515.27212 -0.096460347 -0.038432006 0.013346792 -0.26429583 -515.27212 0 585500 -515.27212 -515.27212 0.23615263 0.23219038 -0.21370396 0.68997148 -515.27212 0 585600 -515.27212 -515.27212 0.019368929 0.0092682199 0.019686223 0.029152344 -515.27212 0 585700 -515.27212 -515.27212 0.0036338213 0.010531927 -0.00061559405 0.00098513121 -515.27212 0 585800 -515.27212 -515.27212 0.0008970227 0.00092377326 0.00060224744 0.0011650474 -515.27212 0 585900 -515.27212 -515.27212 1.7860071e-09 1.9256223e-06 -9.1647425e-07 -1.00379e-06 -515.27212 0 586000 -515.27212 -515.27212 1.3849782e-08 1.0851153e-08 2.6313469e-08 4.3847231e-09 -515.27212 0 586037 -515.27212 -515.27212 -1.9556191e-08 -1.0646696e-07 -8.8712413e-09 5.6669624e-08 -515.27212 0 Loop time of 1.41594 on 1 procs for 873 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.271843666 -515.272121841 -515.272121841 Force two-norm initial, final = 0.288831 9.58829e-11 Force max component initial, final = 0.276912 8.41433e-11 Final line search alpha, max atom move = 1 8.41433e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2345 | 1.2345 | 1.2345 | 0.0 | 87.19 Neigh | 0.056983 | 0.056983 | 0.056983 | 0.0 | 4.02 Comm | 0.027251 | 0.027251 | 0.027251 | 0.0 | 1.92 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.06 Other | | 0.09614 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24850 ave 24850 max 24850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24850 Ave neighs/atom = 214.224 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586037 -515.26302 -515.26302 72.180739 1.6402832 -2.5766757 217.47861 -515.26302 0 586100 -515.26309 -515.26309 -6.3816722 1.4754158 -19.632211 -0.98822154 -515.26309 0 586200 -515.2631 -515.2631 1.2714776 0.58493438 0.75957309 2.4699254 -515.2631 0 586300 -515.2631 -515.2631 1.5816245 0.82891398 1.7884341 2.1275255 -515.2631 0 586400 -515.2631 -515.2631 0.060212699 -0.7100976 -0.078705916 0.96944161 -515.2631 0 586500 -515.2631 -515.2631 0.0067248176 0.012618381 0.0073066153 0.00024945643 -515.2631 0 586600 -515.2631 -515.2631 7.8223491e-05 1.8960318e-05 -0.00014922763 0.00036493779 -515.2631 0 586692 -515.2631 -515.2631 1.3522201e-06 6.2437715e-07 1.4756875e-06 1.9565957e-06 -515.2631 0 Loop time of 1.07478 on 1 procs for 655 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.263020827 -515.263095683 -515.263095683 Force two-norm initial, final = 0.173364 2.01574e-09 Force max component initial, final = 0.171877 1.5463e-09 Final line search alpha, max atom move = 1 1.5463e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96872 | 0.96872 | 0.96872 | 0.0 | 90.13 Neigh | 0.010637 | 0.010637 | 0.010637 | 0.0 | 0.99 Comm | 0.020716 | 0.020716 | 0.020716 | 0.0 | 1.93 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.07 Other | | 0.07382 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24858 ave 24858 max 24858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24858 Ave neighs/atom = 214.293 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 : 586692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586692 -515.2776 -515.2776 3.9566163 18.379881 -76.843714 70.333682 -515.2776 0 586700 -515.27764 -515.27764 -22.662813 -5.6974959 -55.283457 -7.007485 -515.27764 0 586800 -515.27764 -515.27764 -0.31752691 -1.913533 0.011054767 0.94989753 -515.27764 0 586900 -515.27764 -515.27764 0.11612028 0.1022057 0.055851463 0.19030368 -515.27764 0 587000 -515.27764 -515.27764 0.29618349 0.16352945 0.33446664 0.39055438 -515.27764 0 587100 -515.27764 -515.27764 0.50544353 0.69594352 0.3581009 0.46228618 -515.27764 0 587200 -515.27764 -515.27764 -4.7593706e-05 -0.00057147271 0.00075033154 -0.00032163995 -515.27764 0 587300 -515.27764 -515.27764 -1.8097539e-07 -2.0337724e-08 -1.5698332e-07 -3.6560513e-07 -515.27764 0 587400 -515.27764 -515.27764 3.6400119e-08 6.5138462e-08 1.0981769e-08 3.3080125e-08 -515.27764 0 587429 -515.27764 -515.27764 -1.6789533e-08 1.1761373e-09 -6.4579823e-08 1.3035088e-08 -515.27764 0 Loop time of 1.58863 on 1 procs for 737 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.277600455 -515.277644338 -515.277644338 Force two-norm initial, final = 0.0914949 5.43417e-11 Force max component initial, final = 0.0607345 5.10431e-11 Final line search alpha, max atom move = 1 5.10431e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3691 | 1.3691 | 1.3691 | 0.0 | 86.18 Neigh | 0.0046539 | 0.0046539 | 0.0046539 | 0.0 | 0.29 Comm | 0.077653 | 0.077653 | 0.077653 | 0.0 | 4.89 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.06 Other | | 0.1362 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24858 ave 24858 max 24858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24858 Ave neighs/atom = 214.293 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 : 587429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587429 -515.31417 -515.31417 -52.433688 59.524834 -145.94869 -70.877208 -515.31417 0 587500 -515.31435 -515.31435 0.82781682 2.794397 0.095304 -0.40625051 -515.31435 0 587600 -515.31435 -515.31435 2.3017265 1.7458432 2.6673355 2.4920008 -515.31435 0 587700 -515.31435 -515.31435 0.21304691 0.24764412 0.49940126 -0.10790464 -515.31435 0 587800 -515.31435 -515.31435 0.21016484 -0.0031668112 0.32867083 0.30499051 -515.31435 0 587900 -515.31435 -515.31435 0.0087515982 0.0089167805 0.0086501289 0.0086878851 -515.31435 0 588000 -515.31435 -515.31435 0.001462048 0.00013315073 0.0032724868 0.00098050658 -515.31435 0 588061 -515.31435 -515.31435 -0.0012196619 -0.00090833285 -0.0014301068 -0.0013205461 -515.31435 0 Loop time of 0.712008 on 1 procs for 632 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 = -515.314165386 -515.314347731 -515.314347731 Force two-norm initial, final = 0.154181 1.77713e-06 Force max component initial, final = 0.115352 1.13029e-06 Final line search alpha, max atom move = 1 1.13029e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62646 | 0.62646 | 0.62646 | 0.0 | 87.99 Neigh | 0.0064576 | 0.0064576 | 0.0064576 | 0.0 | 0.91 Comm | 0.01982 | 0.01982 | 0.01982 | 0.0 | 2.78 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.10 Other | | 0.05844 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24874 ave 24874 max 24874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24874 Ave neighs/atom = 214.431 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 : 588061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588061 -515.3699 -515.3699 -91.233495 129.54563 -209.96119 -193.28491 -515.3699 0 588100 -515.3703 -515.3703 17.805123 7.9317697 27.311915 18.171685 -515.3703 0 588200 -515.37031 -515.37031 0.70321308 0.35378341 1.4007454 0.35511042 -515.37031 0 588300 -515.37031 -515.37031 0.97397559 0.37292848 1.6823161 0.86668216 -515.37031 0 588400 -515.37031 -515.37031 0.3844347 0.83623635 0.40141997 -0.08435221 -515.37031 0 588500 -515.37031 -515.37031 0.039691712 0.042076072 0.038220445 0.038778618 -515.37031 0 588600 -515.37031 -515.37031 0.00013874178 -6.5390158e-05 0.00029592142 0.00018569409 -515.37031 0 588700 -515.37031 -515.37031 -1.0239582e-05 -2.8251838e-05 -3.790264e-05 3.5435732e-05 -515.37031 0 588770 -515.37031 -515.37031 -1.7394988e-07 -1.0230226e-07 1.1774274e-06 -1.5969748e-06 -515.37031 0 Loop time of 0.927995 on 1 procs for 709 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.369895027 -515.370308806 -515.370308806 Force two-norm initial, final = 0.267149 1.59106e-09 Force max component initial, final = 0.165936 1.26211e-09 Final line search alpha, max atom move = 1 1.26211e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81446 | 0.81446 | 0.81446 | 0.0 | 87.77 Neigh | 0.01673 | 0.01673 | 0.01673 | 0.0 | 1.80 Comm | 0.023452 | 0.023452 | 0.023452 | 0.0 | 2.53 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.09 Other | | 0.07236 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24886 ave 24886 max 24886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24886 Ave neighs/atom = 214.534 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 : 588770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588770 -515.44034 -515.44034 -108.66384 229.10567 -267.65488 -287.44233 -515.44034 0 588800 -515.44094 -515.44094 13.140689 14.821051 10.93625 13.664764 -515.44094 0 588900 -515.44097 -515.44097 0.23308589 0.075522875 0.75992945 -0.13619465 -515.44097 0 589000 -515.44098 -515.44098 -0.058877646 0.034158277 0.01708763 -0.22787885 -515.44098 0 589100 -515.44098 -515.44098 0.085893422 0.13091107 0.056329508 0.070439685 -515.44098 0 589147 -515.44098 -515.44098 -0.0014923547 -0.0040223586 0.0059439878 -0.0063986932 -515.44098 0 Loop time of 0.632393 on 1 procs for 377 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.440341165 -515.440975169 -515.440975169 Force two-norm initial, final = 0.378332 1.47867e-05 Force max component initial, final = 0.227151 5.05662e-06 Final line search alpha, max atom move = 1 5.05662e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55572 | 0.55572 | 0.55572 | 0.0 | 87.88 Neigh | 0.019831 | 0.019831 | 0.019831 | 0.0 | 3.14 Comm | 0.019302 | 0.019302 | 0.019302 | 0.0 | 3.05 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.07 Other | | 0.037 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 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 : 589147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589147 -515.51928 -515.51928 -109.28472 334.99147 -316.63724 -346.20838 -515.51928 0 589200 -515.52001 -515.52001 -6.2587129 -14.398162 -32.817051 28.439074 -515.52001 0 589300 -515.52003 -515.52003 -1.8796277 -3.9603178 7.4695839 -9.1481492 -515.52003 0 589400 -515.52004 -515.52004 2.9884633 0.016026469 4.5674844 4.3818792 -515.52004 0 589500 -515.52004 -515.52004 0.13177848 0.068542492 2.434612 -2.107819 -515.52004 0 589544 -515.52004 -515.52004 0.0067125837 0.018658987 -0.0018373437 0.0033161079 -515.52004 0 Loop time of 0.488005 on 1 procs for 397 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 = -515.519278777 -515.520036603 -515.520036603 Force two-norm initial, final = 0.472345 6.14953e-05 Force max component initial, final = 0.27356 1.47396e-05 Final line search alpha, max atom move = 1 1.47396e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40259 | 0.40259 | 0.40259 | 0.0 | 82.50 Neigh | 0.031391 | 0.031391 | 0.031391 | 0.0 | 6.43 Comm | 0.015159 | 0.015159 | 0.015159 | 0.0 | 3.11 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.09 Other | | 0.03835 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589544 -515.59867 -515.59867 -95.815735 426.88264 -353.30776 -361.02209 -515.59867 0 589600 -515.59938 -515.59938 29.2468 39.126411 64.056938 -15.442948 -515.59938 0 589700 -515.5994 -515.5994 -1.4863354 -1.3959368 -5.0178129 1.9547436 -515.5994 0 589800 -515.5994 -515.5994 0.70398058 0.87526317 -0.45047406 1.6871526 -515.5994 0 589900 -515.5994 -515.5994 0.08576946 -0.18865918 -0.7341551 1.1801227 -515.5994 0 590000 -515.5994 -515.5994 -0.010083193 -0.011843761 -0.0039341963 -0.014471621 -515.5994 0 590035 -515.5994 -515.5994 0.0048400615 0.0039620227 0.0061959559 0.0043622058 -515.5994 0 Loop time of 0.783678 on 1 procs for 491 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.598670013 -515.599403944 -515.599403944 Force two-norm initial, final = 0.535823 7.42579e-06 Force max component initial, final = 0.337268 4.89551e-06 Final line search alpha, max atom move = 1 4.89551e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66606 | 0.66606 | 0.66606 | 0.0 | 84.99 Neigh | 0.036287 | 0.036287 | 0.036287 | 0.0 | 4.63 Comm | 0.030926 | 0.030926 | 0.030926 | 0.0 | 3.95 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.08 Other | | 0.04966 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24919 ave 24919 max 24919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24919 Ave neighs/atom = 214.819 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590035 -515.66912 -515.66912 -70.209337 490.25694 -373.87943 -327.00553 -515.66912 0 590100 -515.66967 -515.66967 -5.1684567 -6.9960837 -1.4456254 -7.063661 -515.66967 0 590200 -515.66969 -515.66969 -2.1725799 -2.8479728 1.0301941 -4.6999611 -515.66969 0 590300 -515.66969 -515.66969 0.082116273 0.065206209 0.099959689 0.081182921 -515.66969 0 590400 -515.66969 -515.66969 -0.0046560282 -0.0043221498 -0.0049262779 -0.004719657 -515.66969 0 590500 -515.66969 -515.66969 6.4734147e-06 5.0420703e-06 1.0048187e-05 4.3299874e-06 -515.66969 0 590537 -515.66969 -515.66969 -1.4346935e-07 -1.102712e-07 -1.043282e-07 -2.1580866e-07 -515.66969 0 Loop time of 0.76229 on 1 procs for 502 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.669120166 -515.66968603 -515.66968603 Force two-norm initial, final = 0.560189 2.26743e-10 Force max component initial, final = 0.387299 1.70498e-10 Final line search alpha, max atom move = 1 1.70498e-10 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66094 | 0.66094 | 0.66094 | 0.0 | 86.70 Neigh | 0.030777 | 0.030777 | 0.030777 | 0.0 | 4.04 Comm | 0.01863 | 0.01863 | 0.01863 | 0.0 | 2.44 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.08 Other | | 0.05118 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24920 ave 24920 max 24920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24920 Ave neighs/atom = 214.828 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590537 -515.72071 -515.72071 -36.149598 512.02463 -375.47952 -244.99391 -515.72071 0 590600 -515.72103 -515.72103 6.9930236 -7.2434396 16.058381 12.16413 -515.72103 0 590700 -515.72103 -515.72103 1.2024035 1.1709605 2.6181776 -0.18192766 -515.72103 0 590800 -515.72103 -515.72103 0.0042958284 -0.19053739 -0.77685227 0.98027715 -515.72103 0 590900 -515.72103 -515.72103 0.5184328 0.47035695 0.62762145 0.45731998 -515.72103 0 591000 -515.72103 -515.72103 0.015814309 0.012720435 0.016185338 0.018537155 -515.72103 0 591100 -515.72103 -515.72103 6.2097019e-05 0.00038959911 -0.00016590657 -3.7401487e-05 -515.72103 0 591200 -515.72103 -515.72103 1.1218762e-06 5.5310807e-07 1.2328191e-06 1.5797013e-06 -515.72103 0 591300 -515.72103 -515.72103 5.7338705e-08 2.9692573e-07 3.8481079e-08 -1.633907e-07 -515.72103 0 591315 -515.72103 -515.72103 -1.7417798e-08 -2.6889971e-08 -2.1782447e-08 -3.5809758e-09 -515.72103 0 Loop time of 0.924578 on 1 procs for 778 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 = -515.720711591 -515.721034442 -515.721034442 Force two-norm initial, final = 0.541819 3.3367e-11 Force max component initial, final = 0.404464 2.12347e-11 Final line search alpha, max atom move = 1 2.12347e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80341 | 0.80341 | 0.80341 | 0.0 | 86.89 Neigh | 0.012956 | 0.012956 | 0.012956 | 0.0 | 1.40 Comm | 0.026781 | 0.026781 | 0.026781 | 0.0 | 2.90 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.11 Other | | 0.08022 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24938 ave 24938 max 24938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24938 Ave neighs/atom = 214.983 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 : 591315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591315 -515.74409 -515.74409 2.207406 484.22662 -356.7196 -120.88481 -515.74409 0 591400 -515.74421 -515.74421 1.1245437 -0.79137316 1.2840723 2.8809321 -515.74421 0 591500 -515.74421 -515.74421 -0.50517018 0.25416752 -0.99980371 -0.76987435 -515.74421 0 591600 -515.74421 -515.74421 -0.025793873 0.019311786 -0.063820122 -0.032873282 -515.74421 0 591700 -515.74421 -515.74421 -0.0065424161 0.019009246 -0.015812462 -0.022824032 -515.74421 0 591774 -515.74421 -515.74421 -1.2332239e-05 0.0002997737 -0.00015325211 -0.0001835183 -515.74421 0 Loop time of 0.86035 on 1 procs for 459 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.744094904 -515.744214072 -515.744214072 Force two-norm initial, final = 0.485319 3.16001e-07 Force max component initial, final = 0.382487 2.36731e-07 Final line search alpha, max atom move = 1 2.36731e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74405 | 0.74405 | 0.74405 | 0.0 | 86.48 Neigh | 0.0087681 | 0.0087681 | 0.0087681 | 0.0 | 1.02 Comm | 0.014767 | 0.014767 | 0.014767 | 0.0 | 1.72 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.06 Other | | 0.09213 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24934 ave 24934 max 24934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24934 Ave neighs/atom = 214.948 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591774 -515.73165 -515.73165 41.456138 406.82829 -318.20885 35.748972 -515.73165 0 591800 -515.73174 -515.73174 7.9663455 22.328076 -3.2533202 4.8242808 -515.73174 0 591900 -515.73174 -515.73174 0.28048267 -0.37902343 0.50500063 0.7154708 -515.73174 0 592000 -515.73174 -515.73174 0.0016881186 -0.0053405561 -0.0020566161 0.012461528 -515.73174 0 592100 -515.73174 -515.73174 0.00067017831 0.0010501505 0.00035163649 0.00060874799 -515.73174 0 592169 -515.73174 -515.73174 -5.6811113e-07 2.6796839e-06 2.9408189e-06 -7.3248361e-06 -515.73174 0 Loop time of 0.65331 on 1 procs for 395 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.731653546 -515.731738753 -515.731738753 Force two-norm initial, final = 0.410218 1.47841e-08 Force max component initial, final = 0.321348 5.78589e-09 Final line search alpha, max atom move = 1 5.78589e-09 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56531 | 0.56531 | 0.56531 | 0.0 | 86.53 Neigh | 0.0069218 | 0.0069218 | 0.0069218 | 0.0 | 1.06 Comm | 0.039079 | 0.039079 | 0.039079 | 0.0 | 5.98 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.07 Other | | 0.04142 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24919 ave 24919 max 24919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24919 Ave neighs/atom = 214.819 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592169 -515.67856 -515.67856 79.849688 288.6255 -262.61818 213.54174 -515.67856 0 592200 -515.67888 -515.67888 -26.946081 7.8664238 -35.172166 -53.5325 -515.67888 0 592300 -515.67889 -515.67889 -1.0001342 1.2251775 -3.5035509 -0.72202906 -515.67889 0 592400 -515.67889 -515.67889 -0.041537225 -0.0052162113 -0.28076299 0.16136753 -515.67889 0 592500 -515.67889 -515.67889 0.0016348704 0.0020096835 0.0012765103 0.0016184176 -515.67889 0 592600 -515.67889 -515.67889 6.9053742e-07 5.6690687e-07 1.5628985e-07 1.3484155e-06 -515.67889 0 592690 -515.67889 -515.67889 -9.5166001e-09 -9.2351191e-09 3.482809e-08 -5.4142771e-08 -515.67889 0 Loop time of 0.689649 on 1 procs for 521 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.678555468 -515.678890046 -515.678890046 Force two-norm initial, final = 0.36201 5.21233e-11 Force max component initial, final = 0.227987 4.2767e-11 Final line search alpha, max atom move = 1 4.2767e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59561 | 0.59561 | 0.59561 | 0.0 | 86.36 Neigh | 0.010357 | 0.010357 | 0.010357 | 0.0 | 1.50 Comm | 0.016768 | 0.016768 | 0.016768 | 0.0 | 2.43 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.08 Other | | 0.06622 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24901 ave 24901 max 24901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24901 Ave neighs/atom = 214.664 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 : 592690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592690 -515.58353 -515.58353 116.46104 144.78007 -196.11362 400.71666 -515.58353 0 592700 -515.58429 -515.58429 -15.046102 -19.598278 0.54496581 -26.084994 -515.58429 0 592800 -515.58446 -515.58446 10.352307 18.513905 9.2095857 3.3334301 -515.58446 0 592900 -515.58447 -515.58447 -2.0718438 1.9121318 -8.4435574 0.31589427 -515.58447 0 593000 -515.58447 -515.58447 -0.98886603 -0.86695136 -3.9315342 1.8318875 -515.58447 0 593100 -515.58447 -515.58447 -0.038728664 -0.042247704 -0.088620911 0.014682622 -515.58447 0 593200 -515.58447 -515.58447 0.0029605713 -0.0086823505 0.0042673954 0.013296669 -515.58447 0 593300 -515.58447 -515.58447 0.0035380121 0.0052181105 0.0048494597 0.00054646617 -515.58447 0 593400 -515.58447 -515.58447 4.6803573e-05 0.0019468508 -0.0019322113 0.00012577129 -515.58447 0 593485 -515.58447 -515.58447 -3.1300172e-08 -3.8107744e-07 -1.6393023e-07 4.5110715e-07 -515.58447 0 Loop time of 1.07688 on 1 procs for 795 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.583532615 -515.584468494 -515.584468494 Force two-norm initial, final = 0.398093 5.01208e-10 Force max component initial, final = 0.31655 3.56337e-10 Final line search alpha, max atom move = 1 3.56337e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94005 | 0.94005 | 0.94005 | 0.0 | 87.29 Neigh | 0.027203 | 0.027203 | 0.027203 | 0.0 | 2.53 Comm | 0.028072 | 0.028072 | 0.028072 | 0.0 | 2.61 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.09 Other | | 0.08039 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24877 ave 24877 max 24877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24877 Ave neighs/atom = 214.457 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593485 -515.4493 -515.4493 151.77157 -4.6640916 -127.35806 587.33687 -515.4493 0 593500 -515.45092 -515.45092 -19.873266 -22.477286 -25.554684 -11.587828 -515.45092 0 593600 -515.4512 -515.4512 -0.65568901 -0.88793453 0.025052664 -1.1041852 -515.4512 0 593700 -515.4512 -515.4512 0.66279141 0.047236051 1.4164209 0.52471731 -515.4512 0 593800 -515.4512 -515.4512 0.095195547 0.20931546 -0.15105785 0.22732904 -515.4512 0 593900 -515.4512 -515.4512 -0.002576343 0.066907673 0.028450383 -0.10308709 -515.4512 0 593917 -515.4512 -515.4512 -0.013223501 -0.014343021 -0.0089348967 -0.016392585 -515.4512 0 Loop time of 0.597422 on 1 procs for 432 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.44930284 -515.451200139 -515.451200139 Force two-norm initial, final = 0.516181 2.06128e-05 Force max component initial, final = 0.464024 1.29498e-05 Final line search alpha, max atom move = 1 1.29498e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50114 | 0.50114 | 0.50114 | 0.0 | 83.88 Neigh | 0.034908 | 0.034908 | 0.034908 | 0.0 | 5.84 Comm | 0.017065 | 0.017065 | 0.017065 | 0.0 | 2.86 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.09 Other | | 0.04363 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24869 ave 24869 max 24869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24869 Ave neighs/atom = 214.388 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593917 -515.28251 -515.28251 191.26659 -133.14995 -60.734529 767.68425 -515.28251 0 594000 -515.28562 -515.28562 -15.103416 -20.246986 2.8592166 -27.922479 -515.28562 0 594100 -515.28569 -515.28569 -3.5598848 -0.1095702 -6.5336931 -4.0363912 -515.28569 0 594200 -515.28569 -515.28569 -1.2292024 -1.2017089 -1.9744033 -0.51149505 -515.28569 0 594300 -515.28569 -515.28569 -0.01880064 -0.18941456 -0.002488868 0.13550151 -515.28569 0 594400 -515.28569 -515.28569 0.00010056262 0.00050157579 0.0017614767 -0.0019613646 -515.28569 0 594464 -515.28569 -515.28569 0.00030399378 -0.00059522385 0.00043386883 0.0010733364 -515.28569 0 Loop time of 0.813494 on 1 procs for 547 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.282509695 -515.285686459 -515.285686459 Force two-norm initial, final = 0.667804 1.19638e-06 Force max component initial, final = 0.606605 8.48032e-07 Final line search alpha, max atom move = 1 8.48032e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67603 | 0.67603 | 0.67603 | 0.0 | 83.10 Neigh | 0.060349 | 0.060349 | 0.060349 | 0.0 | 7.42 Comm | 0.021518 | 0.021518 | 0.021518 | 0.0 | 2.65 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.08 Other | | 0.05475 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24853 ave 24853 max 24853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24853 Ave neighs/atom = 214.25 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594464 -515.09315 -515.09315 237.22052 -218.92868 -0.48367572 931.0739 -515.09315 0 594500 -515.09756 -515.09756 1.1401676 -24.850789 32.925085 -4.6537931 -515.09756 0 594600 -515.09774 -515.09774 -12.606213 -11.672048 -5.858338 -20.288253 -515.09774 0 594700 -515.09777 -515.09777 -11.968171 -3.5267206 -14.088203 -18.289589 -515.09777 0 594800 -515.09779 -515.09779 -5.3962145 -5.2051706 -2.5628376 -8.4206352 -515.09779 0 594900 -515.09781 -515.09781 0.066188107 0.76398553 -0.027355895 -0.53806531 -515.09781 0 595000 -515.09781 -515.09781 0.055430493 0.11419061 0.19137506 -0.1392742 -515.09781 0 595027 -515.09781 -515.09781 -0.0017273677 0.034799273 -0.020162374 -0.019819002 -515.09781 0 Loop time of 0.948815 on 1 procs for 563 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.093153608 -515.097810117 -515.097810117 Force two-norm initial, final = 0.812279 4.25405e-05 Force max component initial, final = 0.735879 2.75176e-05 Final line search alpha, max atom move = 1 2.75176e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74458 | 0.74458 | 0.74458 | 0.0 | 78.47 Neigh | 0.10455 | 0.10455 | 0.10455 | 0.0 | 11.02 Comm | 0.026819 | 0.026819 | 0.026819 | 0.0 | 2.83 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.08 Other | | 0.07201 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24834 ave 24834 max 24834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24834 Ave neighs/atom = 214.086 Neighbor list builds = 200 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595027 -514.89352 -514.89352 289.82286 -247.31344 49.369181 1067.4128 -514.89352 0 595100 -514.89959 -514.89959 20.518348 33.370801 -12.114779 40.299021 -514.89959 0 595200 -514.89968 -514.89968 4.0093702 2.2967422 2.0412179 7.6901506 -514.89968 0 595300 -514.89969 -514.89969 1.9766169 -0.38545861 3.2927146 3.0225946 -514.89969 0 595400 -514.89969 -514.89969 0.010846217 -0.052349973 0.087604875 -0.0027162504 -514.89969 0 595500 -514.89969 -514.89969 0.0052004673 0.0031168043 0.0076240008 0.0048605967 -514.89969 0 595504 -514.89969 -514.89969 0.0014942962 0.00080747489 0.00063057893 0.0030448348 -514.89969 0 Loop time of 0.781644 on 1 procs for 477 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.893522173 -514.899691612 -514.899691612 Force two-norm initial, final = 0.927166 4.51431e-06 Force max component initial, final = 0.843898 2.40704e-06 Final line search alpha, max atom move = 1 2.40704e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58285 | 0.58285 | 0.58285 | 0.0 | 74.57 Neigh | 0.10006 | 0.10006 | 0.10006 | 0.0 | 12.80 Comm | 0.019961 | 0.019961 | 0.019961 | 0.0 | 2.55 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.08 Other | | 0.07802 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24804 ave 24804 max 24804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24804 Ave neighs/atom = 213.828 Neighbor list builds = 106 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595504 -514.84462 -514.84462 121.68521 46.807927 -87.98797 406.23568 -514.84462 0 595600 -514.84526 -514.84526 9.141722 3.552358 16.082237 7.7905713 -514.84526 0 595700 -514.84526 -514.84526 -0.38589001 1.5281565 -1.1832632 -1.5025634 -514.84526 0 595800 -514.84526 -514.84526 -0.079326583 -1.5914514 0.22269234 1.1307794 -514.84526 0 595900 -514.84526 -514.84526 -0.0062122295 0.0066833379 0.0077684079 -0.033088434 -514.84526 0 595963 -514.84526 -514.84526 -0.0061595579 -0.010046284 -0.0025110046 -0.0059213853 -514.84526 0 Loop time of 0.675447 on 1 procs for 459 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.844622076 -514.845263908 -514.845263908 Force two-norm initial, final = 0.343478 1.04962e-05 Force max component initial, final = 0.321304 7.94723e-06 Final line search alpha, max atom move = 1 7.94723e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58018 | 0.58018 | 0.58018 | 0.0 | 85.90 Neigh | 0.016145 | 0.016145 | 0.016145 | 0.0 | 2.39 Comm | 0.025113 | 0.025113 | 0.025113 | 0.0 | 3.72 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.08 Other | | 0.05331 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24776 ave 24776 max 24776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24776 Ave neighs/atom = 213.586 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 : 595963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595963 -514.63773 -514.63773 383.60362 -176.86597 96.516305 1231.1605 -514.63773 0 596000 -514.64529 -514.64529 -8.0942887 92.393885 -26.428196 -90.248555 -514.64529 0 596100 -514.64622 -514.64622 1.0456282 1.569225 2.6026393 -1.0349796 -514.64622 0 596200 -514.64623 -514.64623 -0.14401213 1.4244395 -0.72252927 -1.1339466 -514.64623 0 596300 -514.64623 -514.64623 0.53377147 0.24996264 0.72239538 0.62895641 -514.64623 0 596400 -514.64623 -514.64623 -0.010807172 0.071993153 0.37180375 -0.47621842 -514.64623 0 596500 -514.64623 -514.64623 -0.023774372 -0.035073127 -0.037940394 0.0016904061 -514.64623 0 596600 -514.64623 -514.64623 -0.0053555075 -0.010869306 0.03665706 -0.041854276 -514.64623 0 596700 -514.64623 -514.64623 -0.00059939499 -0.00041727822 -0.00077358489 -0.00060732187 -514.64623 0 596722 -514.64623 -514.64623 -0.00093178916 0.00054300733 0.0014911854 -0.0048295602 -514.64623 0 Loop time of 0.95985 on 1 procs for 759 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 = -514.637730304 -514.646226019 -514.646226019 Force two-norm initial, final = 1.05096 4.21267e-06 Force max component initial, final = 0.973916 3.82036e-06 Final line search alpha, max atom move = 1 3.82036e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79973 | 0.79973 | 0.79973 | 0.0 | 83.32 Neigh | 0.055051 | 0.055051 | 0.055051 | 0.0 | 5.74 Comm | 0.028243 | 0.028243 | 0.028243 | 0.0 | 2.94 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.03 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.09 Other | | 0.07566 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24772 ave 24772 max 24772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24772 Ave neighs/atom = 213.552 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596722 -514.45583 -514.45583 433.04497 -88.886719 124.68924 1263.3324 -514.45583 0 596800 -514.46505 -514.46505 -22.78672 -38.998723 -51.340693 21.979256 -514.46505 0 596900 -514.46513 -514.46513 -0.027274671 -0.44153842 -0.16823625 0.52795065 -514.46513 0 597000 -514.46514 -514.46514 -1.195109 1.7471485 -3.5401478 -1.7923276 -514.46514 0 597100 -514.46514 -514.46514 -0.026187737 -0.062171068 0.05914798 -0.075540124 -514.46514 0 597200 -514.46514 -514.46514 3.5922696e-05 0.0018984825 -0.012725861 0.010935147 -514.46514 0 597300 -514.46514 -514.46514 -9.8933052e-06 -0.00132348 0.00012024472 0.0011735554 -514.46514 0 597343 -514.46514 -514.46514 0.00030601874 7.9054326e-05 0.00075531565 8.3686238e-05 -514.46514 0 Loop time of 0.980382 on 1 procs for 621 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.455831146 -514.465135444 -514.465135444 Force two-norm initial, final = 1.06881 6.09894e-07 Force max component initial, final = 0.999963 5.98204e-07 Final line search alpha, max atom move = 1 5.98204e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82442 | 0.82442 | 0.82442 | 0.0 | 84.09 Neigh | 0.048224 | 0.048224 | 0.048224 | 0.0 | 4.92 Comm | 0.024145 | 0.024145 | 0.024145 | 0.0 | 2.46 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.07 Other | | 0.08266 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24772 ave 24772 max 24772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24772 Ave neighs/atom = 213.552 Neighbor list builds = 95 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597343 -514.30216 -514.30216 460.99738 23.306924 137.03123 1222.654 -514.30216 0 597400 -514.31082 -514.31082 84.260244 -72.10158 172.85823 152.02409 -514.31082 0 597500 -514.31133 -514.31133 -42.162506 -0.93043366 -63.316736 -62.240347 -514.31133 0 597600 -514.31134 -514.31134 2.7731115 2.3188356 2.4019327 3.598566 -514.31134 0 597700 -514.31134 -514.31134 0.034543141 0.064203694 0.054651715 -0.015225987 -514.31134 0 597800 -514.31134 -514.31134 0.11868635 0.056336383 0.19443382 0.10528883 -514.31134 0 597831 -514.31134 -514.31134 -0.0027711616 -0.0068280161 0.0077724353 -0.0092579042 -514.31134 0 Loop time of 0.819823 on 1 procs for 488 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.302159478 -514.311341554 -514.311341554 Force two-norm initial, final = 1.03047 2.31241e-05 Force max component initial, final = 0.968462 7.33384e-06 Final line search alpha, max atom move = 1 7.33384e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63791 | 0.63791 | 0.63791 | 0.0 | 77.81 Neigh | 0.064131 | 0.064131 | 0.064131 | 0.0 | 7.82 Comm | 0.035837 | 0.035837 | 0.035837 | 0.0 | 4.37 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.08 Other | | 0.08114 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24756 ave 24756 max 24756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24756 Ave neighs/atom = 213.414 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597831 -514.18195 -514.18195 452.51908 124.20498 129.1592 1104.193 -514.18195 0 597900 -514.18965 -514.18965 -46.657968 -71.76209 -155.69733 87.485515 -514.18965 0 598000 -514.18988 -514.18988 -0.76303765 -2.8604587 -1.7217152 2.293061 -514.18988 0 598100 -514.18989 -514.18989 1.5286621 0.49801318 -0.62731187 4.7152849 -514.18989 0 598200 -514.18989 -514.18989 0.05638389 0.10709352 0.076404054 -0.014345908 -514.18989 0 598300 -514.18989 -514.18989 0.001745873 0.0011985786 0.0016790304 0.00236001 -514.18989 0 598400 -514.18989 -514.18989 1.473072e-06 4.8050543e-06 4.2983006e-06 -4.684139e-06 -514.18989 0 598500 -514.18989 -514.18989 5.4729967e-07 9.2594726e-07 1.2628154e-07 5.8967022e-07 -514.18989 0 598600 -514.18989 -514.18989 -2.9117544e-08 -5.8501492e-09 -6.8868596e-08 -1.2633887e-08 -514.18989 0 598602 -514.18989 -514.18989 -1.9633087e-08 -1.5980504e-08 -1.7483783e-09 -4.1170379e-08 -514.18989 0 Loop time of 1.43516 on 1 procs for 771 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.181950619 -514.189886799 -514.189886799 Force two-norm initial, final = 0.933975 3.73406e-11 Force max component initial, final = 0.875337 3.26414e-11 Final line search alpha, max atom move = 1 3.26414e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1659 | 1.1659 | 1.1659 | 0.0 | 81.24 Neigh | 0.085092 | 0.085092 | 0.085092 | 0.0 | 5.93 Comm | 0.043135 | 0.043135 | 0.043135 | 0.0 | 3.01 Output | 0.016495 | 0.016495 | 0.016495 | 0.0 | 1.15 Modify | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.08 Other | | 0.1234 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24740 ave 24740 max 24740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24740 Ave neighs/atom = 213.276 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598602 -514.09552 -514.09552 406.55979 194.48321 106.68425 918.51192 -514.09552 0 598700 -514.10127 -514.10127 -51.430523 3.6216825 -120.97981 -36.933444 -514.10127 0 598800 -514.10134 -514.10134 -9.0728927 -6.5914049 -11.105978 -9.5212951 -514.10134 0 598900 -514.10134 -514.10134 3.3360954 3.39556 2.4362645 4.1764617 -514.10134 0 599000 -514.10134 -514.10134 -0.034575774 -0.2333394 -0.16855402 0.2981661 -514.10134 0 599100 -514.10134 -514.10134 -0.12673306 0.15303168 -0.40568496 -0.1275459 -514.10134 0 599200 -514.10134 -514.10134 0.29419786 0.3270908 0.30112749 0.25437529 -514.10134 0 599300 -514.10134 -514.10134 -0.0025122731 -0.017260825 0.0652696 -0.055545595 -514.10134 0 599400 -514.10134 -514.10134 -8.7855106e-05 -4.8272599e-05 -0.00019788193 -1.7410786e-05 -514.10134 0 599500 -514.10134 -514.10134 -1.2392185e-06 -1.4926906e-06 -1.2929677e-06 -9.3199716e-07 -514.10134 0 599600 -514.10134 -514.10134 -2.8209484e-08 2.0662199e-08 4.2536633e-08 -1.4782728e-07 -514.10134 0 599662 -514.10134 -514.10134 -8.8025641e-09 -6.968938e-09 -6.2694392e-09 -1.3169315e-08 -514.10134 0 Loop time of 1.94025 on 1 procs for 1060 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.095524662 -514.101341807 -514.101341807 Force two-norm initial, final = 0.786479 2.19004e-11 Force max component initial, final = 0.728744 1.04499e-11 Final line search alpha, max atom move = 1 1.04499e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.573 | 1.573 | 1.573 | 0.0 | 81.07 Neigh | 0.10395 | 0.10395 | 0.10395 | 0.0 | 5.36 Comm | 0.05859 | 0.05859 | 0.05859 | 0.0 | 3.02 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.02 Modify | 0.001332 | 0.001332 | 0.001332 | 0.0 | 0.07 Other | | 0.2031 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24740 ave 24740 max 24740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24740 Ave neighs/atom = 213.276 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599662 -514.03975 -514.03975 324.12818 214.10882 76.294027 681.9817 -514.03975 0 599700 -514.04278 -514.04278 29.273921 18.312334 40.627714 28.881715 -514.04278 0 599800 -514.0431 -514.0431 16.664491 -26.448473 19.052116 57.389829 -514.0431 0 599900 -514.04313 -514.04313 0.93368189 0.81738045 1.6156269 0.3680383 -514.04313 0 600000 -514.04313 -514.04313 0.28319687 0.78988341 0.77046583 -0.71075861 -514.04313 0 600052 -514.04313 -514.04313 0.031371605 0.028991901 0.059956014 0.0051669018 -514.04313 0 Loop time of 0.691702 on 1 procs for 390 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.039747803 -514.043131757 -514.043131757 Force two-norm initial, final = 0.596456 0.000102938 Force max component initial, final = 0.541494 4.76336e-05 Final line search alpha, max atom move = 1 4.76336e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55409 | 0.55409 | 0.55409 | 0.0 | 80.11 Neigh | 0.048682 | 0.048682 | 0.048682 | 0.0 | 7.04 Comm | 0.018226 | 0.018226 | 0.018226 | 0.0 | 2.63 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.07 Other | | 0.07009 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24734 ave 24734 max 24734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24734 Ave neighs/atom = 213.224 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600052 -514.01011 -514.01011 204.05296 163.19924 39.744268 409.21538 -514.01011 0 600100 -514.01127 -514.01127 -13.242932 -2.5643777 -28.295598 -8.8688203 -514.01127 0 600200 -514.0114 -514.0114 3.64906 2.5570025 5.4583394 2.9318382 -514.0114 0 600300 -514.0114 -514.0114 -0.083480285 -0.029523591 -0.33660987 0.11569261 -514.0114 0 600400 -514.0114 -514.0114 -0.59557271 -0.82897159 -0.42808275 -0.52966378 -514.0114 0 600500 -514.0114 -514.0114 3.5498899e-05 0.00054328726 -0.00082874951 0.00039195895 -514.0114 0 600600 -514.0114 -514.0114 -1.4898601e-07 5.2954229e-06 9.3297121e-06 -1.5072093e-05 -514.0114 0 600700 -514.0114 -514.0114 6.7254658e-08 8.1326583e-07 -7.3919579e-07 1.2769393e-07 -514.0114 0 600759 -514.0114 -514.0114 6.7126648e-10 -1.7069949e-09 -1.5239564e-08 1.8960358e-08 -514.0114 0 Loop time of 1.82829 on 1 procs for 707 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.010113422 -514.011401218 -514.011401218 Force two-norm initial, final = 0.366251 2.41371e-11 Force max component initial, final = 0.325116 1.50649e-11 Final line search alpha, max atom move = 1 1.50649e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.516 | 1.516 | 1.516 | 0.0 | 82.92 Neigh | 0.10593 | 0.10593 | 0.10593 | 0.0 | 5.79 Comm | 0.06263 | 0.06263 | 0.06263 | 0.0 | 3.43 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.02 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.06 Other | | 0.1424 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24733 ave 24733 max 24733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24733 Ave neighs/atom = 213.216 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600759 -514.00281 -514.00281 60.737252 60.789015 1.4869961 119.93574 -514.00281 0 600800 -514.00294 -514.00294 -4.6226042 30.591142 -9.2016443 -35.25731 -514.00294 0 600900 -514.00296 -514.00296 -1.1189152 -2.8977037 -3.9052964 3.4462546 -514.00296 0 601000 -514.00296 -514.00296 -0.24060856 -2.0465857 1.0939347 0.23082534 -514.00296 0 601100 -514.00296 -514.00296 -6.4518406 -4.4919673 -6.5782747 -8.2852799 -514.00296 0 601200 -514.00296 -514.00296 0.3249642 0.37591114 0.19929266 0.39968879 -514.00296 0 601300 -514.00296 -514.00296 0.0019579368 0.010225338 -0.019305871 0.014954344 -514.00296 0 601400 -514.00296 -514.00296 0.00076562573 0.00085555904 0.00058029576 0.00086102241 -514.00296 0 601433 -514.00296 -514.00296 -0.0001709212 -0.00040441032 -0.00028416089 0.00017580762 -514.00296 0 Loop time of 1.6556 on 1 procs for 674 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.002807949 -514.002959624 -514.002959624 Force two-norm initial, final = 0.112349 4.51706e-07 Force max component initial, final = 0.0953242 3.21451e-07 Final line search alpha, max atom move = 1 3.21451e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4358 | 1.4358 | 1.4358 | 0.0 | 86.72 Neigh | 0.035532 | 0.035532 | 0.035532 | 0.0 | 2.15 Comm | 0.057128 | 0.057128 | 0.057128 | 0.0 | 3.45 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.05 Other | | 0.126 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24709 ave 24709 max 24709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24709 Ave neighs/atom = 213.009 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 : 601433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601433 -514.01646 -514.01646 -89.398803 -60.128578 -36.239173 -171.82866 -514.01646 0 601500 -514.01671 -514.01671 31.00324 3.0090744 50.362148 39.638496 -514.01671 0 601600 -514.01674 -514.01674 0.40295569 -5.7847 9.0590111 -2.065444 -514.01674 0 601700 -514.01674 -514.01674 -0.43465491 1.7546598 -0.96478748 -2.0938371 -514.01674 0 601800 -514.01674 -514.01674 -0.3989377 -0.70942578 -0.21427724 -0.27311008 -514.01674 0 601900 -514.01674 -514.01674 -0.051264188 -0.10966447 0.13992519 -0.18405327 -514.01674 0 602000 -514.01674 -514.01674 -0.030995973 0.050466927 -0.044480528 -0.098974319 -514.01674 0 602100 -514.01674 -514.01674 -0.001461179 -0.012103369 -0.0046168372 0.012336669 -514.01674 0 602200 -514.01674 -514.01674 -2.4277253e-05 -0.0003258006 0.00069542792 -0.00044245908 -514.01674 0 602263 -514.01674 -514.01674 -1.9752341e-05 -1.4801915e-05 1.9506445e-05 -6.3961553e-05 -514.01674 0 Loop time of 2.02157 on 1 procs for 830 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.016455069 -514.016739582 -514.016739582 Force two-norm initial, final = 0.15513 6.26705e-08 Force max component initial, final = 0.136584 5.08403e-08 Final line search alpha, max atom move = 1 5.08403e-08 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7141 | 1.7141 | 1.7141 | 0.0 | 84.79 Neigh | 0.060031 | 0.060031 | 0.060031 | 0.0 | 2.97 Comm | 0.055255 | 0.055255 | 0.055255 | 0.0 | 2.73 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.01 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.05 Other | | 0.1908 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24697 ave 24697 max 24697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24697 Ave neighs/atom = 212.905 Neighbor list builds = 59 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 : 602263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602263 -514.05259 -514.05259 -231.08222 -164.62074 -74.091248 -454.53467 -514.05259 0 602300 -514.05403 -514.05403 178.29441 51.908601 159.19891 323.77573 -514.05403 0 602400 -514.05423 -514.05423 3.4899235 1.3416943 -0.76806874 9.8961451 -514.05423 0 602500 -514.05423 -514.05423 -2.3444382 -1.3612648 -6.523495 0.85144516 -514.05423 0 602600 -514.05423 -514.05423 0.87595541 1.2698795 0.99147974 0.36650702 -514.05423 0 602700 -514.05423 -514.05423 0.0057215373 0.14374072 -0.035221484 -0.091354626 -514.05423 0 602800 -514.05423 -514.05423 0.0024255403 -0.0029098668 0.00052698869 0.0096594991 -514.05423 0 602900 -514.05423 -514.05423 0.0001160108 -0.001267367 -0.00032263737 0.0019380367 -514.05423 0 603000 -514.05423 -514.05423 2.6213296e-06 1.7887622e-05 -1.2375196e-05 2.3515626e-06 -514.05423 0 603100 -514.05423 -514.05423 1.742248e-07 2.4727968e-07 9.2184039e-08 1.8321067e-07 -514.05423 0 603170 -514.05423 -514.05423 -2.3156781e-08 -3.5281309e-08 -1.9879687e-08 -1.4309347e-08 -514.05423 0 Loop time of 1.8344 on 1 procs for 907 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.052586438 -514.054233345 -514.054233345 Force two-norm initial, final = 0.405527 3.70018e-11 Force max component initial, final = 0.361241 2.80296e-11 Final line search alpha, max atom move = 1 2.80296e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5531 | 1.5531 | 1.5531 | 0.0 | 84.67 Neigh | 0.031697 | 0.031697 | 0.031697 | 0.0 | 1.73 Comm | 0.08178 | 0.08178 | 0.08178 | 0.0 | 4.46 Output | 0.020559 | 0.020559 | 0.020559 | 0.0 | 1.12 Modify | 0.0012615 | 0.0012615 | 0.0012615 | 0.0 | 0.07 Other | | 0.146 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24689 ave 24689 max 24689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24689 Ave neighs/atom = 212.836 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603170 -514.11495 -514.11495 -348.19669 -219.99342 -109.30831 -715.28836 -514.11495 0 603200 -514.11797 -514.11797 -10.215267 8.3466481 -22.530441 -16.462009 -514.11797 0 603300 -514.11877 -514.11877 -28.052541 -53.879957 5.7559702 -36.033636 -514.11877 0 603400 -514.1188 -514.1188 -8.6477901 -4.5477319 -12.302691 -9.0929471 -514.1188 0 603500 -514.1188 -514.1188 2.1047041 0.18589691 3.066461 3.0617543 -514.1188 0 603600 -514.1188 -514.1188 0.060933688 -0.54285919 0.30226175 0.42339851 -514.1188 0 603700 -514.1188 -514.1188 0.0039730186 0.0037854878 0.0032149205 0.0049186473 -514.1188 0 Loop time of 1.21678 on 1 procs for 530 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.114949267 -514.118803709 -514.118803709 Force two-norm initial, final = 0.627659 6.28064e-06 Force max component initial, final = 0.568229 3.90693e-06 Final line search alpha, max atom move = 1 3.90693e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95851 | 0.95851 | 0.95851 | 0.0 | 78.77 Neigh | 0.13895 | 0.13895 | 0.13895 | 0.0 | 11.42 Comm | 0.038434 | 0.038434 | 0.038434 | 0.0 | 3.16 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.07 Other | | 0.07982 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24715 ave 24715 max 24715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24715 Ave neighs/atom = 213.06 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603700 -514.20789 -514.20789 -435.98862 -215.79034 -137.99215 -954.18337 -514.20789 0 603800 -514.21407 -514.21407 -36.092539 14.929086 -82.393809 -40.812892 -514.21407 0 603900 -514.21424 -514.21424 24.433802 38.351678 39.134234 -4.1845051 -514.21424 0 604000 -514.21429 -514.21429 3.2340094 -1.3479315 1.7048735 9.3450862 -514.21429 0 604100 -514.2143 -514.2143 0.056375202 -0.44862675 0.26265285 0.35509951 -514.2143 0 604200 -514.2143 -514.2143 -0.0056442715 -0.0089452919 -0.0042773027 -0.0037102198 -514.2143 0 604300 -514.2143 -514.2143 -0.00041164969 -0.00026474372 -0.00042068448 -0.00054952089 -514.2143 0 604378 -514.2143 -514.2143 4.6951444e-07 6.4793556e-07 -3.5967338e-07 1.1202811e-06 -514.2143 0 Loop time of 1.69339 on 1 procs for 678 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.207885831 -514.214298445 -514.214298445 Force two-norm initial, final = 0.821066 3.25808e-09 Force max component initial, final = 0.757523 8.89271e-10 Final line search alpha, max atom move = 1 8.89271e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2051 | 1.2051 | 1.2051 | 0.0 | 71.17 Neigh | 0.24951 | 0.24951 | 0.24951 | 0.0 | 14.73 Comm | 0.053923 | 0.053923 | 0.053923 | 0.0 | 3.18 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.06 Other | | 0.1835 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24727 ave 24727 max 24727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24727 Ave neighs/atom = 213.164 Neighbor list builds = 194 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604378 -514.33475 -514.33475 -502.83706 -175.28106 -159.20547 -1174.0246 -514.33475 0 604400 -514.34177 -514.34177 -328.80416 -624.07771 -169.47967 -192.85509 -514.34177 0 604500 -514.34345 -514.34345 15.537198 40.599031 20.713887 -14.701323 -514.34345 0 604600 -514.3436 -514.3436 14.915667 16.027707 6.7463916 21.972902 -514.3436 0 604700 -514.34361 -514.34361 -1.907728 -7.4690896 -1.0138067 2.7597124 -514.34361 0 604800 -514.34361 -514.34361 0.32103418 0.42669578 0.39867891 0.13772784 -514.34361 0 604900 -514.34361 -514.34361 0.029571303 0.054286285 0.063481471 -0.029053847 -514.34361 0 605000 -514.34361 -514.34361 0.89383424 1.2085599 0.8205395 0.65240331 -514.34361 0 605100 -514.34361 -514.34361 -0.13561709 -0.29819234 -0.20651059 0.097851664 -514.34361 0 605200 -514.34361 -514.34361 -0.00027304186 0.0021974274 -0.0042496483 0.0012330954 -514.34361 0 605300 -514.34361 -514.34361 -3.4372409e-05 0.00029900734 -0.00027368178 -0.00012844279 -514.34361 0 605400 -514.34361 -514.34361 -1.272354e-06 -1.2819139e-05 7.334256e-06 1.6678207e-06 -514.34361 0 605500 -514.34361 -514.34361 -3.8635368e-08 -1.3013359e-07 2.1297826e-08 -7.070337e-09 -514.34361 0 605512 -514.34361 -514.34361 -2.2297291e-08 8.9293461e-08 3.9773034e-08 -1.9595837e-07 -514.34361 0 Loop time of 1.74874 on 1 procs for 1134 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.334751109 -514.343608867 -514.343608867 Force two-norm initial, final = 0.995612 2.31631e-10 Force max component initial, final = 0.931327 1.55431e-10 Final line search alpha, max atom move = 1 1.55431e-10 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3603 | 1.3603 | 1.3603 | 0.0 | 77.79 Neigh | 0.13614 | 0.13614 | 0.13614 | 0.0 | 7.79 Comm | 0.06685 | 0.06685 | 0.06685 | 0.0 | 3.82 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.02 Modify | 0.0014396 | 0.0014396 | 0.0014396 | 0.0 | 0.08 Other | | 0.1836 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24739 ave 24739 max 24739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24739 Ave neighs/atom = 213.267 Neighbor list builds = 206 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605512 -514.49628 -514.49628 -538.18895 -100.60877 -166.32926 -1347.6288 -514.49628 0 605600 -514.50659 -514.50659 -2.7217778 -3.0945052 -2.6176373 -2.4531908 -514.50659 0 605700 -514.50677 -514.50677 -0.56137211 2.4222195 2.0090906 -6.1154264 -514.50677 0 605800 -514.50678 -514.50678 -0.39303928 0.92869164 -0.097282899 -2.0105266 -514.50678 0 605900 -514.50678 -514.50678 1.1592117 0.93266173 1.0008616 1.5441118 -514.50678 0 606000 -514.50678 -514.50678 0.0030508579 0.0053613992 -0.0052427634 0.0090339379 -514.50678 0 606100 -514.50678 -514.50678 3.7415183e-06 3.0575068e-05 -5.3290505e-05 3.3939992e-05 -514.50678 0 606101 -514.50678 -514.50678 -0.00018383545 6.6877922e-05 -0.00014276814 -0.00047561613 -514.50678 0 Loop time of 1.5647 on 1 procs for 589 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.496283363 -514.50677662 -514.50677662 Force two-norm initial, final = 1.13171 4.01724e-07 Force max component initial, final = 1.06813 3.76944e-07 Final line search alpha, max atom move = 1 3.76944e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3372 | 1.3372 | 1.3372 | 0.0 | 85.46 Neigh | 0.12131 | 0.12131 | 0.12131 | 0.0 | 7.75 Comm | 0.026799 | 0.026799 | 0.026799 | 0.0 | 1.71 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.05 Other | | 0.0784 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 126 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606101 -514.68837 -514.68837 -532.43852 0.79103395 -152.65014 -1445.4565 -514.68837 0 606200 -514.69869 -514.69869 102.07265 144.47062 151.56857 10.178766 -514.69869 0 606300 -514.69918 -514.69918 0.19216745 -5.8338629 -11.590965 18.00133 -514.69918 0 606400 -514.69921 -514.69921 -0.41340677 0.33229507 -0.54442328 -1.0280921 -514.69921 0 606500 -514.69921 -514.69921 0.043681343 0.26039526 0.06077751 -0.19012874 -514.69921 0 606600 -514.69921 -514.69921 -0.0021811627 0.020498978 -0.042358712 0.015316245 -514.69921 0 606700 -514.69921 -514.69921 -0.00062521341 0.0061243067 -0.0055559673 -0.0024439796 -514.69921 0 606770 -514.69921 -514.69921 0.0025551489 0.0016688879 0.002345303 0.0036512559 -514.69921 0 Loop time of 1.45337 on 1 procs for 669 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.688374057 -514.699208494 -514.699208494 Force two-norm initial, final = 1.20798 3.71497e-06 Force max component initial, final = 1.1447 2.8915e-06 Final line search alpha, max atom move = 1 2.8915e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2336 | 1.2336 | 1.2336 | 0.0 | 84.88 Neigh | 0.10729 | 0.10729 | 0.10729 | 0.0 | 7.38 Comm | 0.030086 | 0.030086 | 0.030086 | 0.0 | 2.07 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.06 Other | | 0.08137 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24796 ave 24796 max 24796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24796 Ave neighs/atom = 213.759 Neighbor list builds = 170 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606770 -514.90157 -514.90157 -494.1028 95.031162 -121.11957 -1456.22 -514.90157 0 606800 -514.91012 -514.91012 154.4941 348.5867 -45.188911 160.08451 -514.91012 0 606900 -514.9115 -514.9115 -21.246757 -28.35318 -67.616222 32.229132 -514.9115 0 607000 -514.91153 -514.91153 2.5780447 4.3079367 5.0932443 -1.6670471 -514.91153 0 607100 -514.91153 -514.91153 0.36363265 0.51171748 0.62012633 -0.040945865 -514.91153 0 607200 -514.91153 -514.91153 0.0087113407 0.019093477 0.0043239774 0.0027165679 -514.91153 0 607201 -514.91153 -514.91153 -0.05291278 -0.034467045 -0.066603459 -0.057667837 -514.91153 0 Loop time of 1.13676 on 1 procs for 431 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.901571703 -514.911534683 -514.911534683 Force two-norm initial, final = 1.2171 7.92223e-05 Force max component initial, final = 1.15234 5.26772e-05 Final line search alpha, max atom move = 1 5.26772e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90918 | 0.90918 | 0.90918 | 0.0 | 79.98 Neigh | 0.085108 | 0.085108 | 0.085108 | 0.0 | 7.49 Comm | 0.045924 | 0.045924 | 0.045924 | 0.0 | 4.04 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.05 Other | | 0.09574 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24820 ave 24820 max 24820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24820 Ave neighs/atom = 213.966 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607201 -515.1227 -515.1227 -433.57254 154.3388 -73.124916 -1381.9315 -515.1227 0 607300 -515.13093 -515.13093 3.2762139 7.4380804 1.9165392 0.47402204 -515.13093 0 607400 -515.13096 -515.13096 1.1035648 -2.8088743 6.7410844 -0.62151582 -515.13096 0 607500 -515.13096 -515.13096 0.64600664 -0.11105271 -0.10544825 2.1545209 -515.13096 0 607600 -515.13096 -515.13096 -0.081002016 -0.1839595 -0.19421767 0.13517112 -515.13096 0 607700 -515.13096 -515.13096 -0.0012937924 0.018612295 -0.0010492028 -0.021444469 -515.13096 0 607761 -515.13096 -515.13096 0.0043467286 0.06511516 -0.050739273 -0.001335701 -515.13096 0 Loop time of 0.988886 on 1 procs for 560 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.122698039 -515.130958591 -515.130958591 Force two-norm initial, final = 1.15796 7.96961e-05 Force max component initial, final = 1.09286 5.14585e-05 Final line search alpha, max atom move = 1 5.14585e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86539 | 0.86539 | 0.86539 | 0.0 | 87.51 Neigh | 0.028861 | 0.028861 | 0.028861 | 0.0 | 2.92 Comm | 0.030002 | 0.030002 | 0.030002 | 0.0 | 3.03 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.06 Other | | 0.06379 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24854 ave 24854 max 24854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24854 Ave neighs/atom = 214.259 Neighbor list builds = 55 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607761 -515.33695 -515.33695 -361.9432 163.011 -9.745943 -1239.0947 -515.33695 0 607800 -515.34273 -515.34273 -5.8705492 46.22316 -80.226467 16.391659 -515.34273 0 607900 -515.34315 -515.34315 -2.6862953 27.243604 8.5075186 -43.810008 -515.34315 0 608000 -515.34317 -515.34317 1.3863164 2.5905753 2.3588006 -0.79042661 -515.34317 0 608100 -515.34317 -515.34317 -0.11949661 0.66559732 -0.10299666 -0.9210905 -515.34317 0 608200 -515.34317 -515.34317 0.00060942155 -0.025948398 -0.0061948438 0.033971506 -515.34317 0 608265 -515.34317 -515.34317 1.9847651e-05 0.00010168125 -5.7852152e-05 1.5713857e-05 -515.34317 0 Loop time of 1.55457 on 1 procs for 504 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.336949679 -515.343171088 -515.343171088 Force two-norm initial, final = 1.04036 7.50548e-07 Force max component initial, final = 0.979417 1.55262e-07 Final line search alpha, max atom move = 1 1.55262e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3261 | 1.3261 | 1.3261 | 0.0 | 85.30 Neigh | 0.096524 | 0.096524 | 0.096524 | 0.0 | 6.21 Comm | 0.055267 | 0.055267 | 0.055267 | 0.0 | 3.56 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.06 Other | | 0.07566 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24842 ave 24842 max 24842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24842 Ave neighs/atom = 214.155 Neighbor list builds = 114 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608265 -515.53019 -515.53019 -291.02601 114.36553 64.471143 -1051.9147 -515.53019 0 608300 -515.53413 -515.53413 -20.093335 -25.306518 -0.68418436 -34.289303 -515.53413 0 608400 -515.53444 -515.53444 3.0628467 3.9564695 3.6117783 1.6202924 -515.53444 0 608500 -515.53444 -515.53444 -1.4371489 0.10579381 -2.6358798 -1.7813608 -515.53444 0 608600 -515.53444 -515.53444 -0.1568207 0.20780165 -0.92454017 0.24627642 -515.53444 0 608700 -515.53444 -515.53444 0.24536579 0.25205211 0.070304474 0.41374079 -515.53444 0 608800 -515.53444 -515.53444 0.070912169 -0.10453748 0.18377976 0.13349423 -515.53444 0 608900 -515.53444 -515.53444 0.009415246 0.0045593209 0.0040714298 0.019614987 -515.53444 0 609000 -515.53444 -515.53444 0.00030438037 0.003885042 -0.0028033622 -0.00016853875 -515.53444 0 609100 -515.53444 -515.53444 3.5455294e-08 -4.8046302e-07 -5.3838729e-07 1.1252162e-06 -515.53444 0 609167 -515.53444 -515.53444 3.2064437e-09 1.5494269e-08 -1.6967735e-08 1.1092797e-08 -515.53444 0 Loop time of 2.07505 on 1 procs for 902 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.530191438 -515.534441149 -515.534441149 Force two-norm initial, final = 0.883319 3.69599e-11 Force max component initial, final = 0.831161 1.34035e-11 Final line search alpha, max atom move = 1 1.34035e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.769 | 1.769 | 1.769 | 0.0 | 85.25 Neigh | 0.10229 | 0.10229 | 0.10229 | 0.0 | 4.93 Comm | 0.066956 | 0.066956 | 0.066956 | 0.0 | 3.23 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.02 Modify | 0.0013137 | 0.0013137 | 0.0013137 | 0.0 | 0.06 Other | | 0.1351 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609167 -515.69072 -515.69072 -224.58119 16.324488 146.09757 -836.16562 -515.69072 0 609200 -515.69314 -515.69314 -58.86307 -119.69307 96.936335 -153.83248 -515.69314 0 609300 -515.69329 -515.69329 2.3363188 2.7338285 -1.9670718 6.2421996 -515.69329 0 609400 -515.69329 -515.69329 -0.90230763 -1.0942089 -1.3806637 -0.23205028 -515.69329 0 609500 -515.69329 -515.69329 -0.33644758 -0.11858295 0.17925304 -1.0700128 -515.69329 0 609600 -515.69329 -515.69329 0.10384918 0.28043432 -0.43623274 0.46734598 -515.69329 0 609700 -515.69329 -515.69329 0.00081742406 0.022932545 0.008878524 -0.029358797 -515.69329 0 609800 -515.69329 -515.69329 0.00059817997 -9.1227928e-05 0.0010579482 0.00082781967 -515.69329 0 609900 -515.69329 -515.69329 5.6791231e-06 6.026308e-06 5.508597e-06 5.5024642e-06 -515.69329 0 609982 -515.69329 -515.69329 6.1149115e-09 3.5230578e-08 1.8230249e-08 -3.5116092e-08 -515.69329 0 Loop time of 1.81169 on 1 procs for 815 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.690720446 -515.693291956 -515.693291956 Force two-norm initial, final = 0.707378 4.33161e-11 Force max component initial, final = 0.660517 2.78224e-11 Final line search alpha, max atom move = 1 2.78224e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5765 | 1.5765 | 1.5765 | 0.0 | 87.02 Neigh | 0.026648 | 0.026648 | 0.026648 | 0.0 | 1.47 Comm | 0.032784 | 0.032784 | 0.032784 | 0.0 | 1.81 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.02 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.06 Other | | 0.1742 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24879 ave 24879 max 24879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24879 Ave neighs/atom = 214.474 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 : 609982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609982 -515.81036 -515.81036 -163.12849 -114.0488 230.75206 -606.08872 -515.81036 0 610000 -515.8115 -515.8115 -22.330764 -25.206135 7.4037656 -49.189923 -515.8115 0 610100 -515.81166 -515.81166 21.155884 -4.0397404 34.100171 33.407221 -515.81166 0 610200 -515.81167 -515.81167 0.74567129 -0.0071766853 0.33045492 1.9137356 -515.81167 0 610300 -515.81167 -515.81167 -0.40719604 -0.58245518 -0.32006932 -0.31906362 -515.81167 0 610400 -515.81167 -515.81167 0.0028272594 0.0029460733 0.0024691389 0.003066566 -515.81167 0 610411 -515.81167 -515.81167 1.3595978e-05 -0.0040598678 0.0035592685 0.00054138727 -515.81167 0 Loop time of 0.925029 on 1 procs for 429 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.810355421 -515.811669371 -515.811669371 Force two-norm initial, final = 0.545313 6.12763e-06 Force max component initial, final = 0.478686 3.20609e-06 Final line search alpha, max atom move = 1 3.20609e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72841 | 0.72841 | 0.72841 | 0.0 | 78.74 Neigh | 0.12863 | 0.12863 | 0.12863 | 0.0 | 13.91 Comm | 0.019665 | 0.019665 | 0.019665 | 0.0 | 2.13 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.06 Other | | 0.04764 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24902 ave 24902 max 24902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24902 Ave neighs/atom = 214.672 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610411 -515.88507 -515.88507 -108.33457 -257.34505 309.48215 -377.14082 -515.88507 0 610500 -515.88559 -515.88559 -29.78278 -27.61306 -12.595631 -49.139649 -515.88559 0 610600 -515.88559 -515.88559 0.20259428 0.09400727 0.28292962 0.23084595 -515.88559 0 610700 -515.88559 -515.88559 0.32271498 0.56913723 0.16011623 0.23889149 -515.88559 0 610766 -515.88559 -515.88559 0.16620645 0.17236212 0.15805927 0.16819795 -515.88559 0 Loop time of 0.441674 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.885074069 -515.885594435 -515.885594435 Force two-norm initial, final = 0.447398 0.00022903 Force max component initial, final = 0.29783 0.000136118 Final line search alpha, max atom move = 1 0.000136118 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36844 | 0.36844 | 0.36844 | 0.0 | 83.42 Neigh | 0.024199 | 0.024199 | 0.024199 | 0.0 | 5.48 Comm | 0.013645 | 0.013645 | 0.013645 | 0.0 | 3.09 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.09 Other | | 0.03489 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610766 -515.91508 -515.91508 -60.259842 -392.35931 374.17647 -162.59669 -515.91508 0 610800 -515.91522 -515.91522 12.057373 -3.6636451 16.036839 23.798926 -515.91522 0 610900 -515.91523 -515.91523 1.4526434 0.84336965 1.1813287 2.3332319 -515.91523 0 611000 -515.91523 -515.91523 1.8304939 3.5661188 2.0638161 -0.13845327 -515.91523 0 611100 -515.91523 -515.91523 0.87366216 0.50099092 1.4292608 0.69073478 -515.91523 0 611200 -515.91523 -515.91523 1.6910871 2.4949644 1.7097824 0.86851453 -515.91523 0 611300 -515.91523 -515.91523 -0.0005825623 0.0016527983 0.0085925501 -0.011993035 -515.91523 0 611400 -515.91523 -515.91523 0.0070777035 0.0085147095 0.0054592097 0.0072591914 -515.91523 0 611500 -515.91523 -515.91523 1.3158074e-05 -0.00097194094 0.00072364598 0.00028776918 -515.91523 0 611551 -515.91523 -515.91523 -0.00023906697 -0.00022098356 -0.0002461169 -0.00025010046 -515.91523 0 Loop time of 1.15682 on 1 procs for 785 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.915081869 -515.91523031 -515.91523031 Force two-norm initial, final = 0.449142 3.28736e-07 Force max component initial, final = 0.309826 1.97495e-07 Final line search alpha, max atom move = 1 1.97495e-07 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0337 | 1.0337 | 1.0337 | 0.0 | 89.36 Neigh | 0.0083532 | 0.0083532 | 0.0083532 | 0.0 | 0.72 Comm | 0.038071 | 0.038071 | 0.038071 | 0.0 | 3.29 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.02 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.07 Other | | 0.07557 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 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 : 611551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611551 -515.90439 -515.90439 -17.831478 -499.15387 419.04982 26.609617 -515.90439 0 611600 -515.90449 -515.90449 -0.16043249 -0.043709566 -3.6910704 3.2534825 -515.90449 0 611700 -515.90449 -515.90449 0.95056632 2.3866238 0.52527748 -0.060202349 -515.90449 0 611800 -515.90449 -515.90449 0.57500755 -0.23496609 1.1626231 0.79736567 -515.90449 0 611900 -515.90449 -515.90449 -0.034425329 0.28936951 -0.52847822 0.13583272 -515.90449 0 612000 -515.90449 -515.90449 0.00055378187 -0.0010483983 0.0014470796 0.0012626642 -515.90449 0 612100 -515.90449 -515.90449 0.00015983569 8.6787036e-05 0.00023651827 0.00015620176 -515.90449 0 612181 -515.90449 -515.90449 -3.2912122e-08 -3.1517743e-07 4.8068741e-07 -2.6424634e-07 -515.90449 0 Loop time of 0.926884 on 1 procs for 630 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.904394458 -515.90449141 -515.90449141 Force two-norm initial, final = 0.515374 1.30228e-09 Force max component initial, final = 0.394142 3.79474e-10 Final line search alpha, max atom move = 1 3.79474e-10 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83663 | 0.83663 | 0.83663 | 0.0 | 90.26 Neigh | 0.0039082 | 0.0039082 | 0.0039082 | 0.0 | 0.42 Comm | 0.021356 | 0.021356 | 0.021356 | 0.0 | 2.30 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.08 Other | | 0.06411 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 612181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612181 -515.86006 -515.86006 21.389475 -561.60734 441.32459 184.45117 -515.86006 0 612200 -515.86029 -515.86029 1.6540976 4.6491909 -0.85388316 1.166985 -515.86029 0 612300 -515.8603 -515.8603 2.0960118 1.8755643 3.2225521 1.1899188 -515.8603 0 612400 -515.8603 -515.8603 -0.32482965 -0.64731424 -0.31064845 -0.016526248 -515.8603 0 612402 -515.8603 -515.8603 0.071840138 0.063421125 0.013670939 0.13842835 -515.8603 0 Loop time of 0.519 on 1 procs for 221 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.860060254 -515.860301494 -515.860301494 Force two-norm initial, final = 0.585332 0.00014925 Force max component initial, final = 0.443452 0.000109299 Final line search alpha, max atom move = 1 0.000109299 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4572 | 0.4572 | 0.4572 | 0.0 | 88.09 Neigh | 0.014127 | 0.014127 | 0.014127 | 0.0 | 2.72 Comm | 0.0099585 | 0.0099585 | 0.0099585 | 0.0 | 1.92 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.07 Other | | 0.03717 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 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 : 612402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612402 -515.79117 -515.79117 59.576019 -570.7055 440.08304 309.35052 -515.79117 0 612500 -515.79163 -515.79163 -9.129361 -0.48741277 -16.879032 -10.021638 -515.79163 0 612600 -515.79163 -515.79163 0.069910404 0.30826791 0.25678804 -0.35532474 -515.79163 0 612700 -515.79163 -515.79163 0.23601036 0.42923722 0.2654722 0.013321668 -515.79163 0 612800 -515.79163 -515.79163 -0.0024402252 -0.0035960301 -0.0039287882 0.00020414255 -515.79163 0 612895 -515.79163 -515.79163 9.8005555e-06 -6.6063462e-05 8.2167945e-05 1.3297183e-05 -515.79163 0 Loop time of 0.884313 on 1 procs for 493 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.79116948 -515.791632259 -515.791632259 Force two-norm initial, final = 0.625904 8.4287e-08 Force max component initial, final = 0.450644 6.48712e-08 Final line search alpha, max atom move = 1 6.48712e-08 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7376 | 0.7376 | 0.7376 | 0.0 | 83.41 Neigh | 0.052039 | 0.052039 | 0.052039 | 0.0 | 5.88 Comm | 0.018497 | 0.018497 | 0.018497 | 0.0 | 2.09 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.07 Other | | 0.07534 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24853 ave 24853 max 24853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24853 Ave neighs/atom = 214.25 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612895 -515.70781 -515.70781 98.677028 -524.16852 416.49184 403.70776 -515.70781 0 612900 -515.70829 -515.70829 -68.555599 -117.17758 -43.763976 -44.725241 -515.70829 0 613000 -515.70848 -515.70848 1.3164995 5.9887663 -0.57154345 -1.4677245 -515.70848 0 613100 -515.70848 -515.70848 -0.70372058 1.3950443 -1.2871206 -2.2190855 -515.70848 0 613200 -515.70848 -515.70848 -0.82632567 -1.7095378 -0.77319973 0.0037605295 -515.70848 0 613300 -515.70848 -515.70848 0.15226058 0.055283041 0.15659894 0.24489975 -515.70848 0 613400 -515.70848 -515.70848 0.1556242 0.25614285 0.17984392 0.030885847 -515.70848 0 613500 -515.70848 -515.70848 0.028166477 0.01088212 0.021729664 0.051887648 -515.70848 0 613600 -515.70848 -515.70848 -0.0050403451 -0.0056318537 -0.0049726888 -0.0045164927 -515.70848 0 613700 -515.70848 -515.70848 -2.3473678e-05 -2.9487071e-05 -1.705307e-05 -2.3880893e-05 -515.70848 0 613800 -515.70848 -515.70848 2.264664e-09 -8.1276923e-08 8.9191135e-08 -1.1202202e-09 -515.70848 0 613845 -515.70848 -515.70848 7.0014171e-09 1.5128401e-08 1.0381733e-09 4.837677e-09 -515.70848 0 Loop time of 2.19595 on 1 procs for 950 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.707806273 -515.708479607 -515.708479607 Force two-norm initial, final = 0.627638 2.30203e-11 Force max component initial, final = 0.413915 1.19502e-11 Final line search alpha, max atom move = 1 1.19502e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9382 | 1.9382 | 1.9382 | 0.0 | 88.26 Neigh | 0.027162 | 0.027162 | 0.027162 | 0.0 | 1.24 Comm | 0.077621 | 0.077621 | 0.077621 | 0.0 | 3.53 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.02 Modify | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 0.06 Other | | 0.1513 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24861 ave 24861 max 24861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24861 Ave neighs/atom = 214.319 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613845 -515.62008 -515.62008 138.60722 -427.39486 373.1604 470.05612 -515.62008 0 613900 -515.62087 -515.62087 40.896084 14.530809 62.14462 46.012824 -515.62087 0 614000 -515.62089 -515.62089 -0.25864564 -0.18022864 0.87470903 -1.4704173 -515.62089 0 614100 -515.62089 -515.62089 -0.78166986 -1.7490814 -1.4236044 0.82767626 -515.62089 0 614200 -515.62089 -515.62089 0.075923251 0.046685087 0.071104577 0.10998009 -515.62089 0 614300 -515.62089 -515.62089 0.0051041509 0.0094811996 -0.023766364 0.029597617 -515.62089 0 614400 -515.62089 -515.62089 1.2503243e-05 3.061886e-05 -0.00013701055 0.00014390142 -515.62089 0 614500 -515.62089 -515.62089 -8.608771e-08 -1.6390155e-07 3.3329082e-08 -1.2769066e-07 -515.62089 0 614534 -515.62089 -515.62089 -6.3859432e-09 -1.4452153e-08 9.3483942e-10 -5.640516e-09 -515.62089 0 Loop time of 0.997881 on 1 procs for 689 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.620078545 -515.620891409 -515.620891409 Force two-norm initial, final = 0.594916 3.63281e-11 Force max component initial, final = 0.371211 1.14166e-11 Final line search alpha, max atom move = 1 1.14166e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87967 | 0.87967 | 0.87967 | 0.0 | 88.15 Neigh | 0.026926 | 0.026926 | 0.026926 | 0.0 | 2.70 Comm | 0.023952 | 0.023952 | 0.023952 | 0.0 | 2.40 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.08 Other | | 0.06629 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 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 : 614534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614534 -515.53716 -515.53716 172.23681 -298.61754 313.71917 501.60879 -515.53716 0 614600 -515.53798 -515.53798 34.359279 12.325008 49.763188 40.989642 -515.53798 0 614700 -515.538 -515.538 0.50734233 -1.6059198 2.0629396 1.0650072 -515.538 0 614800 -515.538 -515.538 -0.11031796 0.79242503 -0.89006078 -0.23331813 -515.538 0 614900 -515.538 -515.538 0.01865489 -0.032216348 0.092797426 -0.0046164058 -515.538 0 615000 -515.538 -515.538 0.018252221 0.015161775 0.070087742 -0.030492854 -515.538 0 615100 -515.538 -515.538 0.0011099236 0.0019224453 0.0004065751 0.0010007503 -515.538 0 615200 -515.538 -515.538 0.00024178086 0.00015142925 0.00028226776 0.00029164558 -515.538 0 615300 -515.538 -515.538 1.6116649e-07 -7.5704591e-07 1.8978846e-06 -6.573392e-07 -515.538 0 615326 -515.538 -515.538 -3.380464e-08 -1.0452752e-08 -3.4681659e-08 -5.6279509e-08 -515.538 0 Loop time of 1.42968 on 1 procs for 792 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.537162826 -515.538000101 -515.538000101 Force two-norm initial, final = 0.537638 5.76203e-11 Force max component initial, final = 0.39617 4.44473e-11 Final line search alpha, max atom move = 1 4.44473e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2433 | 1.2433 | 1.2433 | 0.0 | 86.96 Neigh | 0.029163 | 0.029163 | 0.029163 | 0.0 | 2.04 Comm | 0.036185 | 0.036185 | 0.036185 | 0.0 | 2.53 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.02 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.07 Other | | 0.1197 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615326 -515.4665 -515.4665 186.06695 -173.01984 242.04785 489.17284 -515.4665 0 615400 -515.46721 -515.46721 3.5841718 3.5121263 2.9099419 4.3304472 -515.46721 0 615500 -515.46722 -515.46722 -0.19747415 -0.30149703 0.31902364 -0.60994907 -515.46722 0 615600 -515.46722 -515.46722 0.063526182 -0.01305949 0.07104079 0.13259725 -515.46722 0 615700 -515.46722 -515.46722 -0.012056052 -0.010834207 -0.012867323 -0.012466625 -515.46722 0 615715 -515.46722 -515.46722 0.00076226152 -0.00030808551 -0.00098200483 0.0035768749 -515.46722 0 Loop time of 0.479268 on 1 procs for 389 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 = -515.466499442 -515.467222299 -515.467222299 Force two-norm initial, final = 0.465332 3.56293e-06 Force max component initial, final = 0.386399 2.82529e-06 Final line search alpha, max atom move = 1 2.82529e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40032 | 0.40032 | 0.40032 | 0.0 | 83.53 Neigh | 0.025009 | 0.025009 | 0.025009 | 0.0 | 5.22 Comm | 0.014618 | 0.014618 | 0.014618 | 0.0 | 3.05 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.09 Other | | 0.03874 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24863 ave 24863 max 24863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24863 Ave neighs/atom = 214.336 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615715 -515.41345 -515.41345 172.75645 -77.610301 162.27379 433.60586 -515.41345 0 615800 -515.41395 -515.41395 -0.5881401 -5.0353828 4.4695495 -1.198587 -515.41395 0 615900 -515.41395 -515.41395 0.0075605189 2.2293628 1.1201545 -3.3268357 -515.41395 0 616000 -515.41395 -515.41395 0.001732685 -0.0023490206 0.006963175 0.00058390049 -515.41395 0 616100 -515.41395 -515.41395 2.5450253e-05 6.2864686e-05 -4.9326215e-06 1.8418693e-05 -515.41395 0 616200 -515.41395 -515.41395 -9.5694285e-08 -2.7336288e-07 -2.6275573e-07 2.4903575e-07 -515.41395 0 616217 -515.41395 -515.41395 -3.3216391e-08 -5.3602483e-08 -1.0987928e-08 -3.5058763e-08 -515.41395 0 Loop time of 0.957868 on 1 procs for 502 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.413453702 -515.413954245 -515.413954245 Force two-norm initial, final = 0.380531 5.40679e-11 Force max component initial, final = 0.342555 4.23538e-11 Final line search alpha, max atom move = 1 4.23538e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81516 | 0.81516 | 0.81516 | 0.0 | 85.10 Neigh | 0.02358 | 0.02358 | 0.02358 | 0.0 | 2.46 Comm | 0.04326 | 0.04326 | 0.04326 | 0.0 | 4.52 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.08 Other | | 0.07488 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24855 ave 24855 max 24855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24855 Ave neighs/atom = 214.267 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 : 616217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616217 -515.38128 -515.38128 131.83473 -22.63846 77.557615 340.58504 -515.38128 0 616300 -515.38153 -515.38153 -2.7846747 -10.430504 -3.4060916 5.4825717 -515.38153 0 616400 -515.38153 -515.38153 0.56756991 0.10625076 1.1631433 0.43331565 -515.38153 0 616500 -515.38153 -515.38153 0.15506893 0.1267988 0.3524343 -0.014026329 -515.38153 0 616600 -515.38153 -515.38153 0.00613149 -0.0023433219 0.025016243 -0.0042784508 -515.38153 0 616700 -515.38153 -515.38153 -7.6655399e-05 -0.00012973322 -0.00020783604 0.00010760306 -515.38153 0 616800 -515.38153 -515.38153 -6.1057513e-06 -5.2612169e-06 -6.3570513e-06 -6.6989857e-06 -515.38153 0 616900 -515.38153 -515.38153 7.93896e-08 -3.8746162e-08 1.1845193e-07 1.5846303e-07 -515.38153 0 616925 -515.38153 -515.38153 -4.910019e-08 -5.13464e-08 -2.3690666e-08 -7.2263502e-08 -515.38153 0 Loop time of 1.18685 on 1 procs for 708 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 = -515.381279347 -515.381530132 -515.381530132 Force two-norm initial, final = 0.281612 7.29396e-11 Force max component initial, final = 0.269103 5.70956e-11 Final line search alpha, max atom move = 1 5.70956e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0017 | 1.0017 | 1.0017 | 0.0 | 84.40 Neigh | 0.052443 | 0.052443 | 0.052443 | 0.0 | 4.42 Comm | 0.033812 | 0.033812 | 0.033812 | 0.0 | 2.85 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.04 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.09 Other | | 0.09737 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24854 ave 24854 max 24854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24854 Ave neighs/atom = 214.259 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616925 -515.37139 -515.37139 69.415653 -1.1585924 -8.8979958 218.30355 -515.37139 0 617000 -515.37146 -515.37146 -2.0427682 1.1791251 -3.2961861 -4.0112437 -515.37146 0 617100 -515.37146 -515.37146 0.95056452 0.89164638 1.1617473 0.79829988 -515.37146 0 617200 -515.37146 -515.37146 -0.0028070863 -0.048073115 -0.0090789631 0.048730819 -515.37146 0 617300 -515.37146 -515.37146 -0.0075365291 -0.021540413 0.0085452384 -0.0096144127 -515.37146 0 617400 -515.37146 -515.37146 4.248341e-06 4.8917239e-06 3.6827285e-06 4.1705706e-06 -515.37146 0 617500 -515.37146 -515.37146 -2.1996097e-08 1.8535322e-08 -2.5120147e-08 -5.9403464e-08 -515.37146 0 617525 -515.37146 -515.37146 -1.1115402e-08 5.0026827e-08 -2.5379567e-10 -8.3119235e-08 -515.37146 0 Loop time of 0.989658 on 1 procs for 600 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.371388843 -515.371461802 -515.371461802 Force two-norm initial, final = 0.174075 7.72184e-11 Force max component initial, final = 0.172504 6.56791e-11 Final line search alpha, max atom move = 1 6.56791e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85727 | 0.85727 | 0.85727 | 0.0 | 86.62 Neigh | 0.011146 | 0.011146 | 0.011146 | 0.0 | 1.13 Comm | 0.039688 | 0.039688 | 0.039688 | 0.0 | 4.01 Output | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.06 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.09 Other | | 0.08007 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24850 ave 24850 max 24850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24850 Ave neighs/atom = 214.224 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 : 617525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617525 -515.38362 -515.38362 2.0566068 16.649802 -92.803598 82.323616 -515.38362 0 617600 -515.38366 -515.38366 0.88188616 0.28164659 0.65623484 1.707777 -515.38366 0 617700 -515.38366 -515.38366 -0.20791731 -0.23562339 -0.81171297 0.42358443 -515.38366 0 617800 -515.38366 -515.38366 -0.0065756921 -0.008503657 -0.010285114 -0.00093830474 -515.38366 0 617900 -515.38366 -515.38366 -0.0016244268 -0.0029643096 -0.00051107769 -0.0013978933 -515.38366 0 618000 -515.38366 -515.38366 -3.7602729e-08 -1.8365003e-07 -1.5537867e-07 2.2622051e-07 -515.38366 0 618094 -515.38366 -515.38366 -2.4078247e-09 -1.9870698e-09 1.7377394e-09 -6.9741437e-09 -515.38366 0 Loop time of 1.02167 on 1 procs for 569 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.383616812 -515.383657183 -515.383657183 Force two-norm initial, final = 0.104983 8.78511e-12 Force max component initial, final = 0.0733375 5.51109e-12 Final line search alpha, max atom move = 1 5.51109e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90783 | 0.90783 | 0.90783 | 0.0 | 88.86 Neigh | 0.0076087 | 0.0076087 | 0.0076087 | 0.0 | 0.74 Comm | 0.026545 | 0.026545 | 0.026545 | 0.0 | 2.60 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.03 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.09 Other | | 0.07841 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24866 ave 24866 max 24866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24866 Ave neighs/atom = 214.362 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 : 618094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618094 -515.41642 -515.41642 -52.342778 61.737026 -170.77497 -47.990394 -515.41642 0 618100 -515.41655 -515.41655 9.0558324 16.168577 1.5013331 9.4975869 -515.41655 0 618200 -515.41657 -515.41657 0.19993281 0.18538222 1.2304659 -0.81604966 -515.41657 0 618300 -515.41657 -515.41657 0.061578754 0.61315094 -0.44589577 0.017481094 -515.41657 0 618361 -515.41657 -515.41657 -0.034912159 -0.01162313 -0.034152524 -0.058960824 -515.41657 0 Loop time of 0.508252 on 1 procs for 267 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.416423415 -515.416573798 -515.416573798 Force two-norm initial, final = 0.162746 5.72579e-05 Force max component initial, final = 0.134954 4.65921e-05 Final line search alpha, max atom move = 1 4.65921e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43751 | 0.43751 | 0.43751 | 0.0 | 86.08 Neigh | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.18 Comm | 0.011527 | 0.011527 | 0.011527 | 0.0 | 2.27 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.08 Other | | 0.05774 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24886 ave 24886 max 24886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24886 Ave neighs/atom = 214.534 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 : 618361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618361 -515.46686 -515.46686 -87.98976 139.85804 -242.41984 -161.40749 -515.46686 0 618400 -515.46719 -515.46719 -2.1741913 4.7496313 -9.3483339 -1.9238711 -515.46719 0 618500 -515.46719 -515.46719 -0.96327521 0.7885599 -2.6540183 -1.0243672 -515.46719 0 618600 -515.4672 -515.4672 0.27027059 0.83496009 -0.10603719 0.081888861 -515.4672 0 618700 -515.4672 -515.4672 0.031218896 0.04189896 0.017262658 0.034495069 -515.4672 0 618757 -515.4672 -515.4672 -0.0012130903 -0.00138841 -0.0013748617 -0.00087599924 -515.4672 0 Loop time of 0.72158 on 1 procs for 396 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.466858064 -515.467195132 -515.467195132 Force two-norm initial, final = 0.271532 3.99191e-06 Force max component initial, final = 0.191561 1.09697e-06 Final line search alpha, max atom move = 1 1.09697e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63901 | 0.63901 | 0.63901 | 0.0 | 88.56 Neigh | 0.0068908 | 0.0068908 | 0.0068908 | 0.0 | 0.95 Comm | 0.019039 | 0.019039 | 0.019039 | 0.0 | 2.64 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.03 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.09 Other | | 0.05574 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618757 -515.53036 -515.53036 -102.92733 245.77729 -306.45711 -248.10217 -515.53036 0 618800 -515.53086 -515.53086 -9.7230678 -18.678589 -3.3632034 -7.1274115 -515.53086 0 618900 -515.53088 -515.53088 0.037784666 0.12232053 0.045561153 -0.054527681 -515.53088 0 619000 -515.53088 -515.53088 -0.036176876 -0.052594985 -0.073666784 0.017731142 -515.53088 0 619100 -515.53088 -515.53088 -0.018008314 -0.012999378 -0.026873556 -0.014152009 -515.53088 0 619179 -515.53088 -515.53088 1.2791031e-05 -0.00050690192 -0.00040527286 0.00095054787 -515.53088 0 Loop time of 0.613602 on 1 procs for 422 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.530364149 -515.530876565 -515.530876565 Force two-norm initial, final = 0.382715 9.17572e-07 Force max component initial, final = 0.242145 7.51073e-07 Final line search alpha, max atom move = 1 7.51073e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5216 | 0.5216 | 0.5216 | 0.0 | 85.01 Neigh | 0.015262 | 0.015262 | 0.015262 | 0.0 | 2.49 Comm | 0.019868 | 0.019868 | 0.019868 | 0.0 | 3.24 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.03 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.09 Other | | 0.05614 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24903 ave 24903 max 24903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24903 Ave neighs/atom = 214.681 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 : 619179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619179 -515.60061 -515.60061 -101.40226 355.00161 -360.27569 -298.9327 -515.60061 0 619200 -515.60114 -515.60114 13.49005 -29.349136 -3.0025154 72.821801 -515.60114 0 619300 -515.60121 -515.60121 4.4374591 1.4961807 5.1634458 6.6527508 -515.60121 0 619400 -515.60121 -515.60121 -1.0979243 -0.89114581 -3.1096933 0.70706615 -515.60121 0 619500 -515.60121 -515.60121 -0.05687125 0.59473568 0.10624738 -0.8715968 -515.60121 0 619600 -515.60121 -515.60121 -0.021999907 0.098519562 -0.26186527 0.097345985 -515.60121 0 619700 -515.60121 -515.60121 1.1433073e-05 -0.0015843581 0.00044492836 0.001173729 -515.60121 0 619800 -515.60121 -515.60121 0.0014906771 0.0021153647 -0.00093337354 0.00329004 -515.60121 0 619804 -515.60121 -515.60121 0.00028621648 0.0034298299 -0.0020191037 -0.0005520767 -515.60121 0 Loop time of 1.59616 on 1 procs for 625 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.600611916 -515.601214557 -515.601214557 Force two-norm initial, final = 0.477553 3.21891e-06 Force max component initial, final = 0.284641 2.70906e-06 Final line search alpha, max atom move = 1 2.70906e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3734 | 1.3734 | 1.3734 | 0.0 | 86.05 Neigh | 0.036219 | 0.036219 | 0.036219 | 0.0 | 2.27 Comm | 0.031488 | 0.031488 | 0.031488 | 0.0 | 1.97 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.02 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.07 Other | | 0.1536 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619804 -515.66951 -515.66951 -86.06385 447.73839 -400.17123 -305.7587 -515.66951 0 619900 -515.67008 -515.67008 -1.1414134 10.09379 -1.1400859 -12.377944 -515.67008 0 620000 -515.67008 -515.67008 2.0414232 3.1355329 1.8269019 1.1618346 -515.67008 0 620100 -515.67008 -515.67008 0.29299439 0.55055074 -0.12691718 0.45534961 -515.67008 0 620200 -515.67008 -515.67008 -0.0097118482 -0.021891948 -0.083876219 0.076632622 -515.67008 0 620300 -515.67008 -515.67008 0.0048533927 0.0034311968 0.00662899 0.0044999913 -515.67008 0 620334 -515.67008 -515.67008 0.0005136461 0.001185627 -0.0014536498 0.0018089611 -515.67008 0 Loop time of 1.2003 on 1 procs for 530 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.669514824 -515.670080933 -515.670080933 Force two-norm initial, final = 0.542348 2.15386e-06 Force max component initial, final = 0.353708 1.42912e-06 Final line search alpha, max atom move = 1 1.42912e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96128 | 0.96128 | 0.96128 | 0.0 | 80.09 Neigh | 0.026143 | 0.026143 | 0.026143 | 0.0 | 2.18 Comm | 0.04112 | 0.04112 | 0.04112 | 0.0 | 3.43 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.07 Other | | 0.1707 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 620334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620334 -515.72775 -515.72775 -59.054384 509.6019 -422.34464 -264.42041 -515.72775 0 620400 -515.72816 -515.72816 4.3520884 4.0720861 5.2260522 3.758127 -515.72816 0 620500 -515.72816 -515.72816 -0.1133676 0.47928231 -0.58462778 -0.23475735 -515.72816 0 620600 -515.72816 -515.72816 -0.060328763 0.11236315 -0.20528856 -0.088060878 -515.72816 0 620700 -515.72816 -515.72816 0.14999854 -0.05333961 0.036256122 0.46707911 -515.72816 0 620800 -515.72816 -515.72816 0.0016673359 0.0017070072 0.0026114432 0.00068355717 -515.72816 0 620900 -515.72816 -515.72816 3.4141564e-07 -6.8402189e-07 1.9726736e-06 -2.644048e-07 -515.72816 0 621000 -515.72816 -515.72816 3.0780236e-08 3.672204e-08 1.0206062e-06 -9.6498749e-07 -515.72816 0 621061 -515.72816 -515.72816 5.5563204e-08 4.3709019e-08 8.2587827e-08 4.0392765e-08 -515.72816 0 Loop time of 1.31945 on 1 procs for 727 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.727745297 -515.728159924 -515.728159924 Force two-norm initial, final = 0.568988 8.05427e-11 Force max component initial, final = 0.402545 6.5247e-11 Final line search alpha, max atom move = 1 6.5247e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1239 | 1.1239 | 1.1239 | 0.0 | 85.18 Neigh | 0.050154 | 0.050154 | 0.050154 | 0.0 | 3.80 Comm | 0.030366 | 0.030366 | 0.030366 | 0.0 | 2.30 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.02 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.08 Other | | 0.1137 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24908 ave 24908 max 24908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24908 Ave neighs/atom = 214.724 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 : 621061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621061 -515.7656 -515.7656 -24.03909 528.10508 -423.86413 -176.35822 -515.7656 0 621100 -515.76582 -515.76582 -1.5558588 0.51321167 -1.4681742 -3.7126138 -515.76582 0 621200 -515.76582 -515.76582 1.4204113 3.4191067 4.3219615 -3.4798342 -515.76582 0 621300 -515.76582 -515.76582 0.022348736 -0.0095596718 -0.0098043292 0.086410208 -515.76582 0 621400 -515.76582 -515.76582 0.0047117646 0.013897143 -0.0098807744 0.010118925 -515.76582 0 621500 -515.76582 -515.76582 -1.5833003e-06 0.0001119641 -9.411265e-05 -2.260135e-05 -515.76582 0 621600 -515.76582 -515.76582 2.2815114e-08 2.4971374e-07 -7.4063544e-08 -1.0720486e-07 -515.76582 0 621627 -515.76582 -515.76582 -4.2642698e-09 -1.3583562e-09 -7.9365556e-09 -3.4978976e-09 -515.76582 0 Loop time of 1.42594 on 1 procs for 566 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.765602719 -515.765821507 -515.765821507 Force two-norm initial, final = 0.554908 1.06318e-11 Force max component initial, final = 0.417135 6.27001e-12 Final line search alpha, max atom move = 1 6.27001e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2815 | 1.2815 | 1.2815 | 0.0 | 89.87 Neigh | 0.019846 | 0.019846 | 0.019846 | 0.0 | 1.39 Comm | 0.025671 | 0.025671 | 0.025671 | 0.0 | 1.80 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.02 Modify | 0.0014811 | 0.0014811 | 0.0014811 | 0.0 | 0.10 Other | | 0.09723 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24938 ave 24938 max 24938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24938 Ave neighs/atom = 214.983 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 : 621627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621627 -515.7741 -515.7741 15.009073 496.25942 -403.36435 -47.867852 -515.7741 0 621700 -515.7742 -515.7742 -4.8739786 -5.6773721 -2.6206537 -6.3239101 -515.7742 0 621800 -515.7742 -515.7742 -0.01093928 -0.00065767389 -0.077307474 0.04514731 -515.7742 0 621900 -515.7742 -515.7742 -0.011862866 -0.016335445 -0.0062865476 -0.012966606 -515.7742 0 622000 -515.7742 -515.7742 5.1189003e-05 0.0016788091 -0.0025453534 0.0010201113 -515.7742 0 622100 -515.7742 -515.7742 -1.1571007e-07 7.4995954e-08 -8.1686388e-07 3.9473772e-07 -515.7742 0 622115 -515.7742 -515.7742 -8.4964452e-07 1.4373696e-06 -2.841622e-06 -1.1446812e-06 -515.7742 0 Loop time of 0.800249 on 1 procs for 488 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.774104754 -515.77419594 -515.77419594 Force two-norm initial, final = 0.506719 5.57829e-09 Force max component initial, final = 0.391968 2.24492e-09 Final line search alpha, max atom move = 1 2.24492e-09 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69102 | 0.69102 | 0.69102 | 0.0 | 86.35 Neigh | 0.0058851 | 0.0058851 | 0.0058851 | 0.0 | 0.74 Comm | 0.018168 | 0.018168 | 0.018168 | 0.0 | 2.27 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.07 Other | | 0.08444 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24934 ave 24934 max 24934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24934 Ave neighs/atom = 214.948 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622115 -515.74613 -515.74613 54.970713 415.10323 -361.48291 111.29182 -515.74613 0 622200 -515.74629 -515.74629 -5.3912781 -5.9513495 -7.0923783 -3.1301067 -515.74629 0 622300 -515.74629 -515.74629 2.2629435 4.5180176 0.33927024 1.9315425 -515.74629 0 622400 -515.74629 -515.74629 1.4573575 1.6854898 1.9244053 0.76217753 -515.74629 0 622500 -515.74629 -515.74629 0.16128695 0.13195911 0.22793286 0.12396889 -515.74629 0 622600 -515.74629 -515.74629 0.20652368 -0.034179898 0.40308717 0.25066377 -515.74629 0 622700 -515.74629 -515.74629 0.074322567 0.10854973 0.019423289 0.094994682 -515.74629 0 622767 -515.74629 -515.74629 -0.095314765 -0.0061816171 -0.14822948 -0.1315332 -515.74629 0 Loop time of 1.50651 on 1 procs for 652 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.746134373 -515.746292037 -515.746292037 Force two-norm initial, final = 0.446519 0.000189404 Force max component initial, final = 0.327868 0.000117105 Final line search alpha, max atom move = 1 0.000117105 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3173 | 1.3173 | 1.3173 | 0.0 | 87.44 Neigh | 0.002722 | 0.002722 | 0.002722 | 0.0 | 0.18 Comm | 0.053282 | 0.053282 | 0.053282 | 0.0 | 3.54 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.02 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.07 Other | | 0.1319 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24933 ave 24933 max 24933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24933 Ave neighs/atom = 214.94 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622767 -515.67746 -515.67746 94.258922 294.35673 -301.1372 289.55725 -515.67746 0 622800 -515.67796 -515.67796 -1.6404437 -2.6043616 -0.52047346 -1.7964959 -515.67796 0 622900 -515.67798 -515.67798 1.6629945 0.84201678 0.99009808 3.1568686 -515.67798 0 623000 -515.67798 -515.67798 4.3247528 6.8567145 2.8816891 3.2358548 -515.67798 0 623100 -515.67798 -515.67798 1.4608456 0.19297461 3.3385865 0.85097558 -515.67798 0 623200 -515.67798 -515.67798 0.22964937 -0.13794166 0.030629113 0.79626067 -515.67798 0 623300 -515.67798 -515.67798 0.023309424 0.10232706 -0.0048834357 -0.027515354 -515.67798 0 623400 -515.67798 -515.67798 -0.0089510249 -0.015439775 -0.012717331 0.001304032 -515.67798 0 623500 -515.67798 -515.67798 -0.019433973 -0.030796222 -0.0091690233 -0.018336674 -515.67798 0 623551 -515.67798 -515.67798 0.00011304551 0.00033858676 -7.7780166e-05 7.8329926e-05 -515.67798 0 Loop time of 1.75672 on 1 procs for 784 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.677457613 -515.677983319 -515.677983319 Force two-norm initial, final = 0.417853 2.82131e-07 Force max component initial, final = 0.237863 2.67437e-07 Final line search alpha, max atom move = 1 2.67437e-07 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5095 | 1.5095 | 1.5095 | 0.0 | 85.93 Neigh | 0.029429 | 0.029429 | 0.029429 | 0.0 | 1.68 Comm | 0.0462 | 0.0462 | 0.0462 | 0.0 | 2.63 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.02 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.07 Other | | 0.17 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24924 ave 24924 max 24924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24924 Ave neighs/atom = 214.862 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 : 623551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623551 -515.56745 -515.56745 133.49532 151.15973 -226.83023 476.15645 -515.56745 0 623600 -515.56867 -515.56867 -8.4800706 -33.196223 22.425829 -14.669818 -515.56867 0 623700 -515.56871 -515.56871 -0.14517048 -1.0149148 0.4270676 0.15233581 -515.56871 0 623800 -515.56871 -515.56871 1.4672986 0.92743829 2.5235717 0.95088566 -515.56871 0 623900 -515.56871 -515.56871 0.15383587 0.56290586 -0.068677083 -0.032721163 -515.56871 0 624000 -515.56871 -515.56871 -0.0094328211 -0.027522491 0.063052702 -0.063828674 -515.56871 0 624011 -515.56871 -515.56871 -0.00018524136 -0.0024659334 0.00095664433 0.00095356497 -515.56871 0 Loop time of 1.16223 on 1 procs for 460 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.567447069 -515.56870767 -515.56870767 Force two-norm initial, final = 0.464453 7.1517e-06 Force max component initial, final = 0.376138 1.94819e-06 Final line search alpha, max atom move = 1 1.94819e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95885 | 0.95885 | 0.95885 | 0.0 | 82.50 Neigh | 0.067641 | 0.067641 | 0.067641 | 0.0 | 5.82 Comm | 0.05297 | 0.05297 | 0.05297 | 0.0 | 4.56 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.06 Other | | 0.08187 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24873 ave 24873 max 24873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24873 Ave neighs/atom = 214.422 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624011 -515.41943 -515.41943 173.08518 5.8564019 -147.67318 661.07232 -515.41943 0 624100 -515.42179 -515.42179 -15.820547 -39.606623 -21.979275 14.124257 -515.42179 0 624200 -515.4218 -515.4218 -0.31250627 -1.611555 5.6791064 -5.0050702 -515.4218 0 624300 -515.4218 -515.4218 -0.0013363536 -0.028630222 0.015519861 0.0091013 -515.4218 0 624400 -515.4218 -515.4218 0.001965162 0.0017396195 0.0020162417 0.0021396248 -515.4218 0 624485 -515.4218 -515.4218 -1.5248333e-06 1.4370718e-05 -1.6156035e-05 -2.7891822e-06 -515.4218 0 Loop time of 0.749354 on 1 procs for 474 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.419434076 -515.421799687 -515.421799687 Force two-norm initial, final = 0.580178 1.82223e-08 Force max component initial, final = 0.522281 1.27667e-08 Final line search alpha, max atom move = 1 1.27667e-08 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61057 | 0.61057 | 0.61057 | 0.0 | 81.48 Neigh | 0.043647 | 0.043647 | 0.043647 | 0.0 | 5.82 Comm | 0.023437 | 0.023437 | 0.023437 | 0.0 | 3.13 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.03 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.09 Other | | 0.07079 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24861 ave 24861 max 24861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24861 Ave neighs/atom = 214.319 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624485 -515.24064 -515.24064 216.91576 -117.19402 -71.192428 839.13374 -515.24064 0 624500 -515.24379 -515.24379 -27.268725 -10.276724 -15.947239 -55.58221 -515.24379 0 624600 -515.24442 -515.24442 0.014928805 -32.14586 10.381301 21.809346 -515.24442 0 624700 -515.24443 -515.24443 -3.1870822 -13.396229 1.7574766 2.0775055 -515.24443 0 624800 -515.24443 -515.24443 0.58422761 1.4435318 0.95967608 -0.65052506 -515.24443 0 624900 -515.24444 -515.24444 -0.019605885 -0.025898038 -0.11498347 0.082063848 -515.24444 0 625000 -515.24444 -515.24444 0.0053590041 0.000544638 0.0021561977 0.013376177 -515.24444 0 625100 -515.24444 -515.24444 0.0015843185 0.0019019139 0.0013379038 0.0015131377 -515.24444 0 625200 -515.24444 -515.24444 -0.00047334043 -0.00043512616 -0.00052889079 -0.00045600435 -515.24444 0 625300 -515.24444 -515.24444 9.2436633e-08 -1.3641434e-07 3.4520591e-07 6.8518331e-08 -515.24444 0 625359 -515.24444 -515.24444 -1.0474513e-08 -8.1719145e-09 -1.2964033e-08 -1.0287592e-08 -515.24444 0 Loop time of 2.31426 on 1 procs for 874 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.24063982 -515.244435031 -515.244435031 Force two-norm initial, final = 0.726187 1.96573e-11 Force max component initial, final = 0.663083 1.02464e-11 Final line search alpha, max atom move = 1 1.02464e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8995 | 1.8995 | 1.8995 | 0.0 | 82.08 Neigh | 0.13598 | 0.13598 | 0.13598 | 0.0 | 5.88 Comm | 0.099736 | 0.099736 | 0.099736 | 0.0 | 4.31 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.02 Modify | 0.017097 | 0.017097 | 0.017097 | 0.0 | 0.74 Other | | 0.1615 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24837 ave 24837 max 24837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24837 Ave neighs/atom = 214.112 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625359 -515.04162 -515.04162 267.96168 -195.75217 -2.1960137 1001.8332 -515.04162 0 625400 -515.04674 -515.04674 73.94404 -1.4661159 83.505761 139.79247 -515.04674 0 625500 -515.04705 -515.04705 -0.83152721 -1.8252755 2.3675773 -3.0368834 -515.04705 0 625600 -515.04705 -515.04705 -1.5092312 1.7669256 0.14264528 -6.4372646 -515.04705 0 625700 -515.04705 -515.04705 -1.7758695 0.5043385 -1.3252625 -4.5066846 -515.04705 0 625800 -515.04705 -515.04705 0.0065057873 0.0056591678 -0.00076556551 0.01462376 -515.04705 0 625842 -515.04705 -515.04705 0.00040775273 -0.003290272 0.0026653716 0.0018481587 -515.04705 0 Loop time of 1.29359 on 1 procs for 483 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.041620661 -515.047054485 -515.047054485 Force two-norm initial, final = 0.86719 3.81748e-06 Force max component initial, final = 0.791855 2.60208e-06 Final line search alpha, max atom move = 1 2.60208e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0043 | 1.0043 | 1.0043 | 0.0 | 77.64 Neigh | 0.08579 | 0.08579 | 0.08579 | 0.0 | 6.63 Comm | 0.035483 | 0.035483 | 0.035483 | 0.0 | 2.74 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.06 Other | | 0.167 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24799 ave 24799 max 24799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24799 Ave neighs/atom = 213.784 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625842 -514.83518 -514.83518 325.5865 -215.95035 54.729934 1137.9799 -514.83518 0 625900 -514.842 -514.842 -24.851874 -50.076126 -114.02348 89.54398 -514.842 0 626000 -514.84227 -514.84227 0.24115743 0.01283356 0.7303674 -0.019728667 -514.84227 0 626100 -514.84227 -514.84227 1.4602372 0.99311547 1.0956472 2.2919491 -514.84227 0 626200 -514.84227 -514.84227 -0.49561029 -0.48112736 -0.55895417 -0.44674935 -514.84227 0 626300 -514.84227 -514.84227 0.36145084 -0.036541142 0.32672979 0.79416386 -514.84227 0 626400 -514.84227 -514.84227 -0.00027792411 0.0050414316 0.00015114217 -0.0060263461 -514.84227 0 626500 -514.84227 -514.84227 0.00087800439 -0.012872321 0.0042439441 0.01126239 -514.84227 0 626600 -514.84227 -514.84227 3.3910076e-08 -3.7647742e-06 4.6081893e-07 3.4056855e-06 -514.84227 0 626697 -514.84227 -514.84227 -2.0171961e-08 -2.2095326e-08 -9.2582417e-09 -2.9162316e-08 -514.84227 0 Loop time of 1.58104 on 1 procs for 855 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.835175739 -514.842274917 -514.842274917 Force two-norm initial, final = 0.98053 3.6069e-11 Force max component initial, final = 0.899787 2.30567e-11 Final line search alpha, max atom move = 1 2.30567e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3937 | 1.3937 | 1.3937 | 0.0 | 88.15 Neigh | 0.039531 | 0.039531 | 0.039531 | 0.0 | 2.50 Comm | 0.038701 | 0.038701 | 0.038701 | 0.0 | 2.45 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.02 Modify | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.07 Other | | 0.1076 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24776 ave 24776 max 24776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24776 Ave neighs/atom = 213.586 Neighbor list builds = 73 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626697 -514.79573 -514.79573 107.13723 39.60493 -71.116945 352.92371 -514.79573 0 626700 -514.79579 -514.79579 169.81082 -26.499202 98.53515 437.39651 -514.79579 0 626800 -514.79622 -514.79622 4.0675096 3.8097796 9.5087132 -1.115964 -514.79622 0 626900 -514.79622 -514.79622 -0.16609147 -0.10824821 -0.22470168 -0.16532452 -514.79622 0 627000 -514.79622 -514.79622 -0.26348158 -0.77095594 0.16286331 -0.18235211 -514.79622 0 627100 -514.79622 -514.79622 -0.2263647 -0.18792721 -0.6473101 0.15614321 -514.79622 0 627183 -514.79622 -514.79622 0.075218552 0.091938857 0.045669772 0.088047027 -514.79622 0 Loop time of 0.979783 on 1 procs for 486 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.795727761 -514.796219356 -514.796219356 Force two-norm initial, final = 0.297338 0.000107093 Force max component initial, final = 0.279184 7.27404e-05 Final line search alpha, max atom move = 1 7.27404e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81868 | 0.81868 | 0.81868 | 0.0 | 83.56 Neigh | 0.053812 | 0.053812 | 0.053812 | 0.0 | 5.49 Comm | 0.037206 | 0.037206 | 0.037206 | 0.0 | 3.80 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.07 Other | | 0.06921 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24784 ave 24784 max 24784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24784 Ave neighs/atom = 213.655 Neighbor list builds = 61 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627183 -514.58532 -514.58532 417.47943 -143.49345 108.8803 1287.0514 -514.58532 0 627200 -514.59291 -514.59291 614.33032 213.33547 741.44218 888.21332 -514.59291 0 627300 -514.59468 -514.59468 -19.425891 98.22356 -86.038487 -70.462745 -514.59468 0 627400 -514.59475 -514.59475 -2.4759365 2.5824648 -10.698284 0.68800937 -514.59475 0 627500 -514.59475 -514.59475 3.0270371 3.6979658 1.9367251 3.4464202 -514.59475 0 627600 -514.59475 -514.59475 0.019228011 0.040038447 0.03660439 -0.018958803 -514.59475 0 627656 -514.59475 -514.59475 0.0043990176 0.031649849 0.0066839339 -0.02513673 -514.59475 0 Loop time of 1.16338 on 1 procs for 473 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.585317809 -514.594752877 -514.594752877 Force two-norm initial, final = 1.09476 3.99609e-05 Force max component initial, final = 1.01828 2.5061e-05 Final line search alpha, max atom move = 1 2.5061e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93194 | 0.93194 | 0.93194 | 0.0 | 80.11 Neigh | 0.10694 | 0.10694 | 0.10694 | 0.0 | 9.19 Comm | 0.025504 | 0.025504 | 0.025504 | 0.0 | 2.19 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.06 Other | | 0.09805 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24768 ave 24768 max 24768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24768 Ave neighs/atom = 213.517 Neighbor list builds = 138 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627656 -514.4036 -514.4036 463.41039 -55.258334 138.21204 1307.2775 -514.4036 0 627700 -514.41286 -514.41286 -1.3879232 50.728104 31.826507 -86.71838 -514.41286 0 627800 -514.41378 -514.41378 5.7210998 8.8035236 0.0056589627 8.3541167 -514.41378 0 627900 -514.41379 -514.41379 -4.540726 -2.9991625 -1.7068764 -8.9161392 -514.41379 0 628000 -514.41379 -514.41379 -1.047426 -0.41098722 0.73938025 -3.4706711 -514.41379 0 628100 -514.41379 -514.41379 -0.044775379 0.2395732 -0.59298209 0.21908276 -514.41379 0 628200 -514.41379 -514.41379 -0.20633376 0.11011535 -0.32687827 -0.40223837 -514.41379 0 628300 -514.41379 -514.41379 -0.0013233271 0.0059918541 -0.01448236 0.0045205241 -514.41379 0 628400 -514.41379 -514.41379 0.001437341 0.00012306482 0.0025397907 0.0016491675 -514.41379 0 628491 -514.41379 -514.41379 -2.3906261e-07 2.0636829e-06 -2.5387815e-06 -2.420892e-07 -514.41379 0 Loop time of 1.85855 on 1 procs for 835 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.403601631 -514.413787253 -514.413787253 Force two-norm initial, final = 1.105 1.08798e-08 Force max component initial, final = 1.03497 2.38137e-09 Final line search alpha, max atom move = 1 2.38137e-09 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5518 | 1.5518 | 1.5518 | 0.0 | 83.49 Neigh | 0.095074 | 0.095074 | 0.095074 | 0.0 | 5.12 Comm | 0.089373 | 0.089373 | 0.089373 | 0.0 | 4.81 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0014205 | 0.0014205 | 0.0014205 | 0.0 | 0.08 Other | | 0.1206 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24740 ave 24740 max 24740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24740 Ave neighs/atom = 213.276 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628491 -514.25216 -514.25216 487.66853 57.339849 151.46962 1254.1961 -514.25216 0 628500 -514.25848 -514.25848 -178.50384 -286.31465 -231.61298 -17.58389 -514.25848 0 628600 -514.26207 -514.26207 -10.342116 -36.926052 30.87446 -24.974756 -514.26207 0 628700 -514.2621 -514.2621 0.065525101 0.48280589 0.32601579 -0.61224638 -514.2621 0 628800 -514.2621 -514.2621 -0.065704827 -0.018397057 -0.014819898 -0.16389753 -514.2621 0 628900 -514.2621 -514.2621 0.36281231 0.68671798 0.19915301 0.20256595 -514.2621 0 629000 -514.2621 -514.2621 -0.00012371206 -0.018555802 0.007854694 0.010329972 -514.2621 0 629100 -514.2621 -514.2621 9.1471044e-06 0.00062686503 -0.0002755737 -0.00032385002 -514.2621 0 629200 -514.2621 -514.2621 -1.398577e-07 1.0749851e-05 -7.1711215e-06 -3.9983027e-06 -514.2621 0 629300 -514.2621 -514.2621 -6.0407407e-08 -5.297153e-08 -4.0993173e-08 -8.725752e-08 -514.2621 0 629363 -514.2621 -514.2621 7.750842e-09 3.8456582e-09 8.9332243e-09 1.0473644e-08 -514.2621 0 Loop time of 1.58281 on 1 procs for 872 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.252163432 -514.262099328 -514.262099328 Force two-norm initial, final = 1.05889 1.58093e-11 Force max component initial, final = 0.993719 8.29937e-12 Final line search alpha, max atom move = 1 8.29937e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.338 | 1.338 | 1.338 | 0.0 | 84.54 Neigh | 0.06027 | 0.06027 | 0.06027 | 0.0 | 3.81 Comm | 0.03658 | 0.03658 | 0.03658 | 0.0 | 2.31 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.03 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.07 Other | | 0.1464 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24724 ave 24724 max 24724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24724 Ave neighs/atom = 213.138 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629363 -514.13551 -514.13551 476.31497 159.07696 144.87518 1124.9928 -514.13551 0 629400 -514.14304 -514.14304 -167.15646 -368.02163 -170.5492 37.101455 -514.14304 0 629500 -514.14401 -514.14401 5.1271918 13.753456 -7.6142225 9.2423416 -514.14401 0 629600 -514.14402 -514.14402 -1.4229117 -6.0176226 -1.6928424 3.44173 -514.14402 0 629700 -514.14402 -514.14402 -0.33754855 -1.8288913 0.79990125 0.016344363 -514.14402 0 629800 -514.14402 -514.14402 0.11474565 0.1317281 0.19382944 0.01867942 -514.14402 0 629900 -514.14402 -514.14402 0.0050925359 0.0032978176 0.0081639581 0.0038158321 -514.14402 0 630000 -514.14402 -514.14402 6.6739875e-05 4.7510185e-05 6.3118697e-05 8.9590743e-05 -514.14402 0 630099 -514.14402 -514.14402 1.7445093e-06 2.6226238e-06 1.0244858e-06 1.5864184e-06 -514.14402 0 Loop time of 1.9508 on 1 procs for 736 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.135507984 -514.144017724 -514.144017724 Force two-norm initial, final = 0.956013 2.57054e-09 Force max component initial, final = 0.892124 2.08148e-09 Final line search alpha, max atom move = 1 2.08148e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6124 | 1.6124 | 1.6124 | 0.0 | 82.65 Neigh | 0.10462 | 0.10462 | 0.10462 | 0.0 | 5.36 Comm | 0.051356 | 0.051356 | 0.051356 | 0.0 | 2.63 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.02 Modify | 0.017723 | 0.017723 | 0.017723 | 0.0 | 0.91 Other | | 0.1644 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24736 ave 24736 max 24736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24736 Ave neighs/atom = 213.241 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630099 -514.05314 -514.05314 427.79315 229.54012 123.05522 930.7841 -514.05314 0 630100 -514.05325 -514.05325 -199.17191 -256.77696 -302.49522 -38.243551 -514.05325 0 630200 -514.05932 -514.05932 -14.494515 22.025564 -21.730654 -43.778455 -514.05932 0 630300 -514.05933 -514.05933 2.3089028 3.1805539 -0.87041658 4.6165711 -514.05933 0 630400 -514.05934 -514.05934 0.71604843 0.93349411 1.2287902 -0.014139056 -514.05934 0 630500 -514.05934 -514.05934 -0.64583813 -0.694287 -0.8205748 -0.42265259 -514.05934 0 630523 -514.05934 -514.05934 -0.17950829 -0.20202918 -0.11824289 -0.2182528 -514.05934 0 Loop time of 1.20199 on 1 procs for 424 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.053142446 -514.059335657 -514.059335657 Force two-norm initial, final = 0.803978 0.000263996 Force max component initial, final = 0.738769 0.000173254 Final line search alpha, max atom move = 1 0.000173254 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97961 | 0.97961 | 0.97961 | 0.0 | 81.50 Neigh | 0.090334 | 0.090334 | 0.090334 | 0.0 | 7.52 Comm | 0.021488 | 0.021488 | 0.021488 | 0.0 | 1.79 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.06 Other | | 0.1097 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24734 ave 24734 max 24734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24734 Ave neighs/atom = 213.224 Neighbor list builds = 79 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630523 -514.0011 -514.0011 339.54274 241.45433 90.160912 687.01299 -514.0011 0 630600 -514.00451 -514.00451 35.496124 42.780221 33.353172 30.354978 -514.00451 0 630700 -514.00467 -514.00467 0.69709008 1.0163849 -3.1898576 4.2647429 -514.00467 0 630800 -514.00467 -514.00467 -0.32094529 1.1679114 -1.1486592 -0.98208805 -514.00467 0 630900 -514.00467 -514.00467 0.30585301 0.37866791 0.32973103 0.2091601 -514.00467 0 631000 -514.00467 -514.00467 0.90745205 1.341978 0.55658138 0.8237968 -514.00467 0 631100 -514.00467 -514.00467 0.010972456 0.062334164 0.022738434 -0.052155231 -514.00467 0 631162 -514.00467 -514.00467 0.015737299 0.0081119601 0.064866868 -0.025766931 -514.00467 0 Loop time of 1.58885 on 1 procs for 639 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.001104474 -514.004671887 -514.004671887 Force two-norm initial, final = 0.608298 5.74055e-05 Force max component initial, final = 0.545728 5.15592e-05 Final line search alpha, max atom move = 1 5.15592e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3082 | 1.3082 | 1.3082 | 0.0 | 82.33 Neigh | 0.10068 | 0.10068 | 0.10068 | 0.0 | 6.34 Comm | 0.03844 | 0.03844 | 0.03844 | 0.0 | 2.42 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.05 Other | | 0.1404 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24722 ave 24722 max 24722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24722 Ave neighs/atom = 213.121 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631162 -513.97407 -513.97407 212.66171 178.73137 49.290163 409.9636 -513.97407 0 631200 -513.97522 -513.97522 -7.2148871 3.2376125 -24.767648 -0.11462601 -513.97522 0 631300 -513.97541 -513.97541 -3.6242974 5.4932594 5.3648719 -21.731023 -513.97541 0 631400 -513.97541 -513.97541 -3.7056368 -5.4778675 -3.8656862 -1.7733567 -513.97541 0 631500 -513.97542 -513.97542 -2.0602322 -2.4516453 -2.2475258 -1.4815256 -513.97542 0 631600 -513.97542 -513.97542 -0.1871164 -0.21142105 -0.10534747 -0.24458069 -513.97542 0 631700 -513.97542 -513.97542 -0.10453571 -0.13122483 -0.12732479 -0.055057523 -513.97542 0 631800 -513.97542 -513.97542 -0.031479161 -0.039924465 -0.031142161 -0.023370856 -513.97542 0 631900 -513.97542 -513.97542 0.0042963114 0.016380707 -0.0086401524 0.005148379 -513.97542 0 632000 -513.97542 -513.97542 0.0001709105 9.0789809e-05 0.00025046723 0.00017147447 -513.97542 0 632100 -513.97542 -513.97542 2.9898545e-06 9.065496e-06 1.5643282e-06 -1.6602608e-06 -513.97542 0 632200 -513.97542 -513.97542 1.6923307e-07 3.9533438e-07 2.8182416e-07 -1.6945933e-07 -513.97542 0 632257 -513.97542 -513.97542 -1.5232303e-08 2.4338776e-08 -3.0381762e-08 -3.9653921e-08 -513.97542 0 Loop time of 2.74953 on 1 procs for 1095 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.974071183 -513.975415929 -513.975415929 Force two-norm initial, final = 0.372131 4.63641e-11 Force max component initial, final = 0.325865 3.1522e-11 Final line search alpha, max atom move = 1 3.1522e-11 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4016 | 2.4016 | 2.4016 | 0.0 | 87.35 Neigh | 0.065385 | 0.065385 | 0.065385 | 0.0 | 2.38 Comm | 0.043443 | 0.043443 | 0.043443 | 0.0 | 1.58 Output | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.02 Modify | 0.013733 | 0.013733 | 0.013733 | 0.0 | 0.50 Other | | 0.2249 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24701 ave 24701 max 24701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24701 Ave neighs/atom = 212.94 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632257 -513.96775 -513.96775 60.955178 63.379466 4.1325589 115.35351 -513.96775 0 632300 -513.96787 -513.96787 7.9864655 16.220976 -5.6988757 13.437296 -513.96787 0 632400 -513.9679 -513.9679 -0.40963359 -0.70425039 -0.62569075 0.10104036 -513.9679 0 632500 -513.9679 -513.9679 -0.52529535 -0.83067732 -0.32089428 -0.42431445 -513.9679 0 632600 -513.9679 -513.9679 -0.26574451 -0.41161009 -0.23494042 -0.15068302 -513.9679 0 632700 -513.9679 -513.9679 -0.38269348 -0.83660719 -0.75768521 0.44621197 -513.9679 0 632800 -513.9679 -513.9679 0.27201395 0.37364728 0.20747095 0.23492362 -513.9679 0 632900 -513.9679 -513.9679 -0.12732476 -0.12626776 0.14975159 -0.40545811 -513.9679 0 633000 -513.9679 -513.9679 0.13629839 -0.0032016823 0.22810405 0.18399279 -513.9679 0 633090 -513.9679 -513.9679 0.077467038 0.10151133 0.045541852 0.085347933 -513.9679 0 Loop time of 1.70017 on 1 procs for 833 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.967749181 -513.967901723 -513.967901723 Force two-norm initial, final = 0.110074 0.000111941 Force max component initial, final = 0.0917274 8.07274e-05 Final line search alpha, max atom move = 1 8.07274e-05 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4756 | 1.4756 | 1.4756 | 0.0 | 86.79 Neigh | 0.028394 | 0.028394 | 0.028394 | 0.0 | 1.67 Comm | 0.062502 | 0.062502 | 0.062502 | 0.0 | 3.68 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.02 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.06 Other | | 0.1323 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24693 ave 24693 max 24693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24693 Ave neighs/atom = 212.871 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 : 633090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633090 -513.98064 -513.98064 -98.388356 -70.190981 -41.988643 -182.98544 -513.98064 0 633100 -513.98081 -513.98081 -11.211171 -16.685756 -29.805038 12.857282 -513.98081 0 633200 -513.98095 -513.98095 1.0405267 1.8419651 -4.0311311 5.3107461 -513.98095 0 633300 -513.98096 -513.98096 -0.094617139 0.27890766 -3.7023982 3.1396391 -513.98096 0 633400 -513.98096 -513.98096 0.39938317 1.8089913 -0.40183401 -0.20900772 -513.98096 0 633500 -513.98096 -513.98096 0.32363622 0.079560057 0.371843 0.5195056 -513.98096 0 633600 -513.98096 -513.98096 0.10435677 0.13101298 0.080164472 0.10189287 -513.98096 0 633700 -513.98096 -513.98096 0.00016205044 0.0020456815 -0.0027698986 0.0012103685 -513.98096 0 633738 -513.98096 -513.98096 0.00093953191 -3.6793196e-05 0.0013574919 0.001497897 -513.98096 0 Loop time of 1.5808 on 1 procs for 648 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.980637839 -513.980961472 -513.980961472 Force two-norm initial, final = 0.166872 1.61376e-06 Force max component initial, final = 0.145524 1.1912e-06 Final line search alpha, max atom move = 1 1.1912e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3305 | 1.3305 | 1.3305 | 0.0 | 84.17 Neigh | 0.071162 | 0.071162 | 0.071162 | 0.0 | 4.50 Comm | 0.059299 | 0.059299 | 0.059299 | 0.0 | 3.75 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.02 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.06 Other | | 0.1185 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24681 ave 24681 max 24681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24681 Ave neighs/atom = 212.767 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633738 -514.01458 -514.01458 -248.15962 -185.75343 -86.582923 -472.14252 -514.01458 0 633800 -514.01625 -514.01625 -8.9776067 -21.251402 1.1920653 -6.8734834 -514.01625 0 633900 -514.0164 -514.0164 0.14533428 -0.33818275 4.0218178 -3.2476322 -514.0164 0 634000 -514.0164 -514.0164 0.021650777 -0.02767409 0.00049865782 0.092127764 -514.0164 0 634100 -514.0164 -514.0164 -0.12162667 -0.20654182 -0.55789246 0.39955425 -514.0164 0 634200 -514.0164 -514.0164 -0.002713313 -0.02836277 -0.044768698 0.064991529 -514.0164 0 634300 -514.0164 -514.0164 -1.7930162e-05 -0.0014338995 0.0011399331 0.0002401759 -514.0164 0 634400 -514.0164 -514.0164 -2.0950073e-06 2.0181529e-06 -3.8190722e-06 -4.4841026e-06 -514.0164 0 634452 -514.0164 -514.0164 -9.9429647e-08 1.1679326e-05 -4.7622793e-06 -7.2153357e-06 -514.0164 0 Loop time of 1.37349 on 1 procs for 714 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.014583642 -514.016403287 -514.016403287 Force two-norm initial, final = 0.425844 1.22526e-08 Force max component initial, final = 0.375414 9.28287e-09 Final line search alpha, max atom move = 1 9.28287e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0251 | 1.0251 | 1.0251 | 0.0 | 74.63 Neigh | 0.11236 | 0.11236 | 0.11236 | 0.0 | 8.18 Comm | 0.072891 | 0.072891 | 0.072891 | 0.0 | 5.31 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.02 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.07 Other | | 0.162 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24689 ave 24689 max 24689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24689 Ave neighs/atom = 212.836 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634452 -514.07404 -514.07404 -372.08529 -249.73365 -127.15389 -739.36832 -514.07404 0 634500 -514.07781 -514.07781 -51.969455 -68.100755 -133.92402 46.116407 -514.07781 0 634600 -514.07827 -514.07827 -0.15112577 1.9298912 4.304698 -6.6879665 -514.07827 0 634700 -514.07828 -514.07828 -0.28475705 -1.6039005 -0.17412266 0.92375199 -514.07828 0 634800 -514.07828 -514.07828 -0.28619611 -0.88353981 -0.10546131 0.1304128 -514.07828 0 634900 -514.07828 -514.07828 0.24037967 0.11273756 0.61714134 -0.0087399025 -514.07828 0 635000 -514.07828 -514.07828 0.0036113692 -0.0066925776 0.0074119719 0.010114713 -514.07828 0 635100 -514.07828 -514.07828 0.00022387783 -2.9380334e-05 0.001148485 -0.00044747116 -514.07828 0 635124 -514.07828 -514.07828 2.6697251e-05 -7.9924781e-05 7.3966677e-05 8.6049858e-05 -514.07828 0 Loop time of 1.32624 on 1 procs for 672 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.074040469 -514.078279182 -514.078279182 Force two-norm initial, final = 0.654999 1.11889e-07 Force max component initial, final = 0.587616 6.83794e-08 Final line search alpha, max atom move = 1 6.83794e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1 | 1 | 1 | 0.0 | 75.40 Neigh | 0.14125 | 0.14125 | 0.14125 | 0.0 | 10.65 Comm | 0.040263 | 0.040263 | 0.040263 | 0.0 | 3.04 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.08 Other | | 0.1435 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24715 ave 24715 max 24715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24715 Ave neighs/atom = 213.06 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635124 -514.16426 -514.16426 -463.77639 -249.39335 -158.88901 -983.04681 -514.16426 0 635200 -514.17074 -514.17074 -2.2706212 121.1816 60.940588 -188.93405 -514.17074 0 635300 -514.17126 -514.17126 -8.1878507 -4.6232275 -35.059831 15.119507 -514.17126 0 635400 -514.17129 -514.17129 -3.1945382 -4.7965659 -1.422626 -3.3644227 -514.17129 0 635500 -514.17129 -514.17129 2.0905202 5.6138803 0.42385818 0.23382203 -514.17129 0 635600 -514.17129 -514.17129 0.46784866 -0.2439018 0.77253622 0.87491157 -514.17129 0 635700 -514.17129 -514.17129 0.10847876 0.13733033 0.017218086 0.17088787 -514.17129 0 635747 -514.17129 -514.17129 -0.060767104 -0.018032483 -0.1148517 -0.049417126 -514.17129 0 Loop time of 1.46163 on 1 procs for 623 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.164264457 -514.171290703 -514.171290703 Force two-norm initial, final = 0.852018 0.000125435 Force max component initial, final = 0.780738 9.11447e-05 Final line search alpha, max atom move = 1 9.11447e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1684 | 1.1684 | 1.1684 | 0.0 | 79.94 Neigh | 0.12659 | 0.12659 | 0.12659 | 0.0 | 8.66 Comm | 0.057356 | 0.057356 | 0.057356 | 0.0 | 3.92 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.06 Other | | 0.1082 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24727 ave 24727 max 24727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24727 Ave neighs/atom = 213.164 Neighbor list builds = 150 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635747 -514.2894 -514.2894 -531.55755 -206.38549 -179.75521 -1208.532 -514.2894 0 635800 -514.29831 -514.29831 -107.70113 -99.402601 -21.343508 -202.35729 -514.29831 0 635900 -514.29908 -514.29908 -3.7963001 -11.375234 2.2827876 -2.2964543 -514.29908 0 636000 -514.29909 -514.29909 -1.5747163 0.905636 -6.6986284 1.0688436 -514.29909 0 636100 -514.29909 -514.29909 0.0040550946 0.0040505687 -0.030095511 0.038210226 -514.29909 0 636200 -514.29909 -514.29909 0.031733042 0.035928998 0.038594435 0.020675695 -514.29909 0 636300 -514.29909 -514.29909 0.0071084805 0.011861069 0.0028659369 0.0065984352 -514.29909 0 636400 -514.29909 -514.29909 1.6660173e-05 1.9345257e-05 1.4079715e-05 1.6555547e-05 -514.29909 0 636500 -514.29909 -514.29909 1.7742634e-08 7.6959036e-08 -6.3851632e-08 4.0120498e-08 -514.29909 0 636542 -514.29909 -514.29909 1.0878116e-08 8.8896237e-09 1.0836264e-08 1.2908461e-08 -514.29909 0 Loop time of 1.82166 on 1 procs for 795 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.289403429 -514.299091154 -514.299091154 Force two-norm initial, final = 1.02927 2.16876e-11 Force max component initial, final = 0.959008 1.02418e-11 Final line search alpha, max atom move = 1 1.02418e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5012 | 1.5012 | 1.5012 | 0.0 | 82.41 Neigh | 0.095736 | 0.095736 | 0.095736 | 0.0 | 5.26 Comm | 0.046192 | 0.046192 | 0.046192 | 0.0 | 2.54 Output | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.02 Modify | 0.028952 | 0.028952 | 0.028952 | 0.0 | 1.59 Other | | 0.1491 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24755 ave 24755 max 24755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24755 Ave neighs/atom = 213.405 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636542 -514.45092 -514.45092 -568.61889 -129.61761 -184.84931 -1391.3898 -514.45092 0 636600 -514.46167 -514.46167 -111.18767 -279.40029 -127.78054 73.617816 -514.46167 0 636700 -514.46241 -514.46241 2.0647628 22.171333 -3.2066 -12.770444 -514.46241 0 636800 -514.46242 -514.46242 -1.3657875 -2.1043596 1.1184348 -3.1114376 -514.46242 0 636900 -514.46242 -514.46242 -1.6237113 -2.9225039 -0.89960821 -1.0490218 -514.46242 0 637000 -514.46242 -514.46242 -0.010183705 0.10588171 -0.087207078 -0.049225752 -514.46242 0 637100 -514.46242 -514.46242 0.0098812332 0.0053108148 0.013669425 0.01066346 -514.46242 0 637200 -514.46242 -514.46242 -0.00072945664 -0.00047473777 -0.0014348243 -0.00027880786 -514.46242 0 637300 -514.46242 -514.46242 -2.7848807e-07 -4.285506e-06 1.3806911e-05 -1.0356869e-05 -514.46242 0 637382 -514.46242 -514.46242 5.726251e-09 -5.7983682e-11 1.2483663e-08 4.7530736e-09 -514.46242 0 Loop time of 1.47559 on 1 procs for 840 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.450920254 -514.4624243 -514.4624243 Force two-norm initial, final = 1.17103 3.41003e-11 Force max component initial, final = 1.10309 9.88916e-12 Final line search alpha, max atom move = 1 9.88916e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2352 | 1.2352 | 1.2352 | 0.0 | 83.71 Neigh | 0.058995 | 0.058995 | 0.058995 | 0.0 | 4.00 Comm | 0.047013 | 0.047013 | 0.047013 | 0.0 | 3.19 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.03 Modify | 0.0011609 | 0.0011609 | 0.0011609 | 0.0 | 0.08 Other | | 0.1329 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637382 -514.64531 -514.64531 -565.40965 -27.881317 -168.67959 -1499.668 -514.64531 0 637400 -514.65482 -514.65482 184.0498 190.94286 306.857 54.349546 -514.65482 0 637500 -514.65717 -514.65717 5.6598513 0.44930875 4.063811 12.466434 -514.65717 0 637600 -514.65724 -514.65724 4.63835 11.278478 2.6396181 -0.0030461069 -514.65724 0 637700 -514.65724 -514.65724 -0.41524527 -0.64353258 -0.6634284 0.061225163 -514.65724 0 637800 -514.65724 -514.65724 -0.0044416666 0.034470633 -0.16153577 0.11374014 -514.65724 0 637900 -514.65724 -514.65724 5.5306764e-05 -0.0010250991 0.00040845886 0.00078256048 -514.65724 0 638000 -514.65724 -514.65724 1.030669e-06 -8.7816357e-06 3.9763026e-06 7.8973401e-06 -514.65724 0 638100 -514.65724 -514.65724 -2.784822e-07 -4.729676e-08 -4.5691132e-07 -3.3123852e-07 -514.65724 0 638200 -514.65724 -514.65724 -1.7489916e-09 -1.4482822e-08 4.7309712e-09 4.5048764e-09 -514.65724 0 638207 -514.65724 -514.65724 6.8324929e-09 1.395438e-08 2.0902807e-09 4.4528183e-09 -514.65724 0 Loop time of 2.14294 on 1 procs for 825 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.645312471 -514.657238712 -514.657238712 Force two-norm initial, final = 1.25405 1.21732e-11 Force max component initial, final = 1.18784 1.10426e-11 Final line search alpha, max atom move = 1 1.10426e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8035 | 1.8035 | 1.8035 | 0.0 | 84.16 Neigh | 0.11268 | 0.11268 | 0.11268 | 0.0 | 5.26 Comm | 0.047455 | 0.047455 | 0.047455 | 0.0 | 2.21 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.02 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.06 Other | | 0.1777 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24796 ave 24796 max 24796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24796 Ave neighs/atom = 213.759 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638207 -514.86344 -514.86344 -529.1691 65.632343 -133.82757 -1519.3121 -514.86344 0 638300 -514.87431 -514.87431 -92.764299 -44.722956 -12.312255 -221.25768 -514.87431 0 638400 -514.87446 -514.87446 0.52554024 8.5805223 -4.1850903 -2.8188112 -514.87446 0 638500 -514.87446 -514.87446 -0.083648137 -0.038125911 0.011543172 -0.22436167 -514.87446 0 638600 -514.87446 -514.87446 0.00056487651 0.006550493 -0.0035762915 -0.0012795721 -514.87446 0 638700 -514.87446 -514.87446 -1.7868031e-06 4.1751616e-05 -2.6412394e-05 -2.0699631e-05 -514.87446 0 638800 -514.87446 -514.87446 -1.4312662e-08 -5.7366525e-08 4.1168882e-08 -2.6740343e-08 -514.87446 0 638848 -514.87446 -514.87446 1.1061453e-09 1.3199429e-08 4.8365886e-10 -1.0364652e-08 -514.87446 0 Loop time of 1.33967 on 1 procs for 641 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.863443838 -514.874463974 -514.874463974 Force two-norm initial, final = 1.2687 1.60125e-11 Force max component initial, final = 1.20241 1.04373e-11 Final line search alpha, max atom move = 1 1.04373e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1333 | 1.1333 | 1.1333 | 0.0 | 84.60 Neigh | 0.077091 | 0.077091 | 0.077091 | 0.0 | 5.75 Comm | 0.057059 | 0.057059 | 0.057059 | 0.0 | 4.26 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.07 Other | | 0.071 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24816 ave 24816 max 24816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24816 Ave neighs/atom = 213.931 Neighbor list builds = 115 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638848 -515.09207 -515.09207 -466.86392 127.76986 -79.082785 -1449.2788 -515.09207 0 638900 -515.10079 -515.10079 -115.79982 -65.040746 -167.48436 -114.87434 -515.10079 0 639000 -515.10123 -515.10123 5.979865 -12.19976 16.885529 13.253826 -515.10123 0 639100 -515.10124 -515.10124 -3.6961312 -6.6883322 -2.2214321 -2.1786294 -515.10124 0 639200 -515.10124 -515.10124 -1.0845744 0.64309412 0.57891941 -4.4757367 -515.10124 0 639300 -515.10124 -515.10124 -0.021232283 0.14595343 -0.13766201 -0.071988274 -515.10124 0 639400 -515.10124 -515.10124 -9.5927044e-05 0.0003834225 -0.00086255178 0.00019134815 -515.10124 0 639500 -515.10124 -515.10124 1.0148313e-05 -3.0145615e-06 1.1670369e-05 2.1789131e-05 -515.10124 0 639600 -515.10124 -515.10124 1.1104455e-07 1.3424894e-07 1.7986948e-07 1.9015229e-08 -515.10124 0 639613 -515.10124 -515.10124 7.1513428e-09 7.9452437e-09 1.2098532e-08 1.4102524e-09 -515.10124 0 Loop time of 1.64267 on 1 procs for 765 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.092067563 -515.101244153 -515.101244153 Force two-norm initial, final = 1.21176 7.62363e-11 Force max component initial, final = 1.14619 2.02459e-11 Final line search alpha, max atom move = 1 2.02459e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2577 | 1.2577 | 1.2577 | 0.0 | 76.56 Neigh | 0.11123 | 0.11123 | 0.11123 | 0.0 | 6.77 Comm | 0.07195 | 0.07195 | 0.07195 | 0.0 | 4.38 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.02 Modify | 0.0095582 | 0.0095582 | 0.0095582 | 0.0 | 0.58 Other | | 0.1919 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24834 ave 24834 max 24834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24834 Ave neighs/atom = 214.086 Neighbor list builds = 160 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639613 -515.31595 -515.31595 -389.16544 141.96933 -5.5965455 -1303.8691 -515.31595 0 639700 -515.3228 -515.3228 3.0760126 31.361529 -9.3825862 -12.750905 -515.3228 0 639800 -515.32288 -515.32288 -0.5516017 -0.96194717 -0.68665911 -0.0061988328 -515.32288 0 639900 -515.32288 -515.32288 -0.18119683 0.11499425 -0.47596191 -0.18262283 -515.32288 0 640000 -515.32288 -515.32288 -0.096639193 -0.054481785 -0.14611109 -0.089324705 -515.32288 0 640100 -515.32288 -515.32288 -2.4141362e-06 -9.9786792e-05 -8.9297579e-05 0.00018184196 -515.32288 0 640200 -515.32288 -515.32288 6.6783374e-08 -5.983085e-08 -2.6520885e-07 5.2538982e-07 -515.32288 0 640300 -515.32288 -515.32288 -1.3135749e-09 4.9468361e-09 4.644117e-09 -1.3531678e-08 -515.32288 0 640312 -515.32288 -515.32288 2.1234535e-08 3.3270156e-08 2.1158131e-08 9.2753185e-09 -515.32288 0 Loop time of 1.35811 on 1 procs for 699 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.315951535 -515.322884867 -515.322884867 Force two-norm initial, final = 1.09217 3.29072e-11 Force max component initial, final = 1.03064 2.62826e-11 Final line search alpha, max atom move = 1 2.62826e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1525 | 1.1525 | 1.1525 | 0.0 | 84.86 Neigh | 0.041447 | 0.041447 | 0.041447 | 0.0 | 3.05 Comm | 0.039764 | 0.039764 | 0.039764 | 0.0 | 2.93 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.02 Modify | 0.0012388 | 0.0012388 | 0.0012388 | 0.0 | 0.09 Other | | 0.1229 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24842 ave 24842 max 24842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24842 Ave neighs/atom = 214.155 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640312 -515.52035 -515.52035 -309.68879 100.03299 80.661974 -1109.7613 -515.52035 0 640400 -515.525 -515.525 -45.544363 7.1691089 -10.669853 -133.13235 -515.525 0 640500 -515.52511 -515.52511 -0.80048403 -0.29440978 -3.6531969 1.5461546 -515.52511 0 640600 -515.52511 -515.52511 0.23920831 0.20196545 0.13041403 0.38524544 -515.52511 0 640700 -515.52511 -515.52511 -0.015265728 -0.18057235 0.042366438 0.09240873 -515.52511 0 640794 -515.52511 -515.52511 -0.020685155 -0.033431674 0.036365786 -0.064989579 -515.52511 0 Loop time of 0.843217 on 1 procs for 482 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.520345993 -515.525110081 -515.525110081 Force two-norm initial, final = 0.931506 6.51997e-05 Force max component initial, final = 0.87686 5.13586e-05 Final line search alpha, max atom move = 1 5.13586e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70308 | 0.70308 | 0.70308 | 0.0 | 83.38 Neigh | 0.052051 | 0.052051 | 0.052051 | 0.0 | 6.17 Comm | 0.024999 | 0.024999 | 0.024999 | 0.0 | 2.96 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.0018704 | 0.0018704 | 0.0018704 | 0.0 | 0.22 Other | | 0.06111 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640794 -515.69299 -515.69299 -235.18497 8.0148653 174.23589 -887.80568 -515.69299 0 640800 -515.69496 -515.69496 25.335049 -54.316012 83.085669 47.235491 -515.69496 0 640900 -515.69589 -515.69589 17.730212 27.036772 -0.77330053 26.927166 -515.69589 0 641000 -515.69592 -515.69592 -1.3376108 0.4375101 -2.6696763 -1.7806663 -515.69592 0 641100 -515.69592 -515.69592 0.48473042 0.52130666 0.26848874 0.66439586 -515.69592 0 641200 -515.69592 -515.69592 -0.10690684 -0.14619322 -0.066701424 -0.10782589 -515.69592 0 641300 -515.69592 -515.69592 -0.00050602759 -0.00090832887 -0.00019287571 -0.00041687819 -515.69592 0 641400 -515.69592 -515.69592 -4.667832e-06 -4.3215909e-06 -5.2564224e-06 -4.4254827e-06 -515.69592 0 641500 -515.69592 -515.69592 -4.7844151e-08 -8.0127707e-08 -1.2459691e-07 6.1192165e-08 -515.69592 0 641549 -515.69592 -515.69592 -7.8341466e-09 -2.0772251e-08 7.5812785e-09 -1.0311467e-08 -515.69592 0 Loop time of 1.12358 on 1 procs for 755 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.692990949 -515.695920018 -515.695920018 Force two-norm initial, final = 0.754364 2.29353e-11 Force max component initial, final = 0.701292 1.64038e-11 Final line search alpha, max atom move = 1 1.64038e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91572 | 0.91572 | 0.91572 | 0.0 | 81.50 Neigh | 0.061139 | 0.061139 | 0.061139 | 0.0 | 5.44 Comm | 0.042164 | 0.042164 | 0.042164 | 0.0 | 3.75 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.03 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.10 Other | | 0.1031 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24871 ave 24871 max 24871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24871 Ave neighs/atom = 214.405 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641549 -515.82524 -515.82524 -168.15387 -118.95635 267.57496 -653.08021 -515.82524 0 641600 -515.82676 -515.82676 31.830904 19.12514 68.086383 8.2811876 -515.82676 0 641700 -515.82679 -515.82679 -1.7325178 -1.994045 -0.8249207 -2.3785877 -515.82679 0 641800 -515.8268 -515.8268 -2.1237934 -2.7631191 -2.5596719 -1.0485891 -515.8268 0 641900 -515.8268 -515.8268 0.32168161 0.23629409 0.40053055 0.3282202 -515.8268 0 642000 -515.8268 -515.8268 -0.018307108 -0.021858124 -0.013021716 -0.020041483 -515.8268 0 642100 -515.8268 -515.8268 -0.0011949133 -0.0014704245 -0.0010376404 -0.0010766752 -515.8268 0 642200 -515.8268 -515.8268 -1.2695185e-05 2.7537681e-05 -7.8285936e-05 1.2662701e-05 -515.8268 0 642300 -515.8268 -515.8268 9.1826925e-07 5.374817e-07 4.3070079e-07 1.7866253e-06 -515.8268 0 642388 -515.8268 -515.8268 -1.1182916e-09 2.2570975e-09 5.0607242e-10 -6.1180448e-09 -515.8268 0 Loop time of 2.04287 on 1 procs for 839 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.825244572 -515.826795732 -515.826795732 Force two-norm initial, final = 0.593159 7.0687e-12 Force max component initial, final = 0.515783 4.83242e-12 Final line search alpha, max atom move = 1 4.83242e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7191 | 1.7191 | 1.7191 | 0.0 | 84.15 Neigh | 0.064123 | 0.064123 | 0.064123 | 0.0 | 3.14 Comm | 0.041089 | 0.041089 | 0.041089 | 0.0 | 2.01 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0016298 | 0.0016298 | 0.0016298 | 0.0 | 0.08 Other | | 0.2166 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24884 ave 24884 max 24884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24884 Ave neighs/atom = 214.517 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642388 -515.91265 -515.91265 -110.4861 -261.74323 351.38499 -421.10004 -515.91265 0 642400 -515.9132 -515.9132 -10.496396 -18.963008 -32.661396 20.135216 -515.9132 0 642500 -515.91331 -515.91331 2.0197035 -0.59281246 15.622681 -8.9707579 -515.91331 0 642600 -515.91331 -515.91331 3.1917872 2.1291695 5.5288228 1.9173693 -515.91331 0 642700 -515.91331 -515.91331 -0.62995809 -0.29585519 -2.5886178 0.99459876 -515.91331 0 642800 -515.91331 -515.91331 0.03657205 0.21615981 -0.06889556 -0.037548101 -515.91331 0 642900 -515.91331 -515.91331 0.1388303 0.16030685 0.17629564 0.079888424 -515.91331 0 643000 -515.91331 -515.91331 0.092480416 0.069237875 0.10617089 0.10203248 -515.91331 0 643100 -515.91331 -515.91331 -0.000725527 -0.0034200896 3.5066086e-05 0.0012084425 -515.91331 0 643148 -515.91331 -515.91331 -0.00043485836 -0.00056639131 -0.00068820948 -4.9974285e-05 -515.91331 0 Loop time of 1.43428 on 1 procs for 760 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.912648874 -515.913312935 -515.913312935 Force two-norm initial, final = 0.494016 2.80257e-06 Force max component initial, final = 0.332532 7.0079e-07 Final line search alpha, max atom move = 1 7.0079e-07 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2475 | 1.2475 | 1.2475 | 0.0 | 86.98 Neigh | 0.044673 | 0.044673 | 0.044673 | 0.0 | 3.11 Comm | 0.036199 | 0.036199 | 0.036199 | 0.0 | 2.52 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.03 Modify | 0.0014296 | 0.0014296 | 0.0014296 | 0.0 | 0.10 Other | | 0.1041 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643148 -515.95501 -515.95501 -61.566545 -397.81071 418.51296 -205.40189 -515.95501 0 643200 -515.95522 -515.95522 -2.20094 3.6279095 -3.9256919 -6.3050374 -515.95522 0 643300 -515.95523 -515.95523 0.0093840843 -0.022597591 0.0090117773 0.041738066 -515.95523 0 643400 -515.95523 -515.95523 -0.0033079609 -0.015955892 -8.5024561e-05 0.0061170341 -515.95523 0 643500 -515.95523 -515.95523 0.0032122851 0.0011425568 0.0052575013 0.0032367972 -515.95523 0 643600 -515.95523 -515.95523 2.3496095e-08 1.214813e-07 -6.2183095e-09 -4.4774704e-08 -515.95523 0 643662 -515.95523 -515.95523 4.768671e-09 -1.8651869e-10 1.9517465e-08 -5.024933e-09 -515.95523 0 Loop time of 1.15817 on 1 procs for 514 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.9550119 -515.955227955 -515.955227955 Force two-norm initial, final = 0.487419 2.44432e-11 Force max component initial, final = 0.330466 1.54075e-11 Final line search alpha, max atom move = 1 1.54075e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98608 | 0.98608 | 0.98608 | 0.0 | 85.14 Neigh | 0.017819 | 0.017819 | 0.017819 | 0.0 | 1.54 Comm | 0.038202 | 0.038202 | 0.038202 | 0.0 | 3.30 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.09 Other | | 0.1148 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 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 : 643662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643662 -515.956 -515.956 -19.597044 -506.27492 463.74559 -16.261804 -515.956 0 643700 -515.9561 -515.9561 0.054119598 -0.90976086 0.36120211 0.71091754 -515.9561 0 643800 -515.9561 -515.9561 0.082076234 0.39184702 0.44949522 -0.59511353 -515.9561 0 643900 -515.9561 -515.9561 -0.10343284 -0.086614798 -0.081282613 -0.1424011 -515.9561 0 644000 -515.9561 -515.9561 0.14095072 0.079476599 0.033262217 0.31011335 -515.9561 0 644100 -515.9561 -515.9561 -0.00039210519 6.5196964e-05 -0.00047662113 -0.0007648914 -515.9561 0 644200 -515.9561 -515.9561 -1.2007346e-05 -1.1166753e-05 -1.930858e-05 -5.5467052e-06 -515.9561 0 644300 -515.9561 -515.9561 -7.6902872e-09 -1.5720156e-08 -4.9174435e-09 -2.4332622e-09 -515.9561 0 644372 -515.9561 -515.9561 -1.5959138e-09 -6.6145408e-09 5.1855773e-09 -3.3587781e-09 -515.9561 0 Loop time of 1.45529 on 1 procs for 710 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.956000789 -515.956101796 -515.956101796 Force two-norm initial, final = 0.542438 1.00794e-11 Force max component initial, final = 0.399749 5.224e-12 Final line search alpha, max atom move = 1 5.224e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3043 | 1.3043 | 1.3043 | 0.0 | 89.63 Neigh | 0.0024359 | 0.0024359 | 0.0024359 | 0.0 | 0.17 Comm | 0.027718 | 0.027718 | 0.027718 | 0.0 | 1.90 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.02 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.08 Other | | 0.1193 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24898 ave 24898 max 24898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24898 Ave neighs/atom = 214.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644372 -515.92236 -515.92236 18.26982 -570.99154 484.5433 141.2577 -515.92236 0 644400 -515.92255 -515.92255 3.7758221 7.1930259 -0.91794292 5.0523832 -515.92255 0 644500 -515.92255 -515.92255 0.15253616 0.054618595 -0.19883523 0.60182513 -515.92255 0 644600 -515.92255 -515.92255 5.8113466e-05 0.00015640322 0.00024633316 -0.00022839598 -515.92255 0 644700 -515.92255 -515.92255 1.0644274e-07 1.8036491e-06 -1.5820203e-06 9.7699366e-08 -515.92255 0 644800 -515.92255 -515.92255 7.6775538e-09 -8.5089354e-08 -1.3754026e-08 1.2187604e-07 -515.92255 0 644805 -515.92255 -515.92255 7.4265877e-09 2.054285e-09 1.4964545e-08 5.2609327e-09 -515.92255 0 Loop time of 0.910737 on 1 procs for 433 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.922361716 -515.922554067 -515.922554067 Force two-norm initial, final = 0.603351 2.32884e-11 Force max component initial, final = 0.450844 1.1813e-11 Final line search alpha, max atom move = 1 1.1813e-11 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79999 | 0.79999 | 0.79999 | 0.0 | 87.84 Neigh | 0.0071728 | 0.0071728 | 0.0071728 | 0.0 | 0.79 Comm | 0.017178 | 0.017178 | 0.017178 | 0.0 | 1.89 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.03 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.08 Other | | 0.08541 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 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 : 644805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644805 -515.86293 -515.86293 54.804912 -582.42149 480.54902 266.2872 -515.86293 0 644900 -515.8633 -515.8633 1.6074882 -2.0321289 -3.5703326 10.424926 -515.8633 0 645000 -515.8633 -515.8633 0.24396992 -0.090460216 0.039783311 0.78258665 -515.8633 0 645100 -515.8633 -515.8633 0.54249551 0.30970003 0.19745934 1.1203272 -515.8633 0 645200 -515.8633 -515.8633 -0.0022538579 -0.0012460877 -0.011091389 0.0055759027 -515.8633 0 645274 -515.8633 -515.8633 -0.00035178545 0.0013148486 -0.0022849294 -8.5275591e-05 -515.8633 0 Loop time of 0.589395 on 1 procs for 469 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.862927699 -515.863300959 -515.863300959 Force two-norm initial, final = 0.636992 4.42974e-06 Force max component initial, final = 0.459875 1.80381e-06 Final line search alpha, max atom move = 1 1.80381e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50345 | 0.50345 | 0.50345 | 0.0 | 85.42 Neigh | 0.017401 | 0.017401 | 0.017401 | 0.0 | 2.95 Comm | 0.018391 | 0.018391 | 0.018391 | 0.0 | 3.12 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.03 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.12 Other | | 0.04928 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24866 ave 24866 max 24866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24866 Ave neighs/atom = 214.362 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645274 -515.78758 -515.78758 92.244063 -537.77959 453.03763 361.47415 -515.78758 0 645300 -515.7881 -515.7881 3.5065725 9.6994705 2.5525181 -1.7322711 -515.7881 0 645400 -515.78814 -515.78814 0.080210709 -0.48931134 0.19604386 0.53389961 -515.78814 0 645500 -515.78814 -515.78814 0.096820257 0.0086565888 0.27870465 0.0030995279 -515.78814 0 645596 -515.78814 -515.78814 0.0041796052 0.08161197 0.011144008 -0.080217162 -515.78814 0 Loop time of 0.516518 on 1 procs for 322 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.787581648 -515.788136819 -515.788136819 Force two-norm initial, final = 0.632482 9.21906e-05 Force max component initial, final = 0.424641 6.44633e-05 Final line search alpha, max atom move = 1 6.44633e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44589 | 0.44589 | 0.44589 | 0.0 | 86.33 Neigh | 0.017588 | 0.017588 | 0.017588 | 0.0 | 3.41 Comm | 0.014325 | 0.014325 | 0.014325 | 0.0 | 2.77 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.09 Other | | 0.03812 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24857 ave 24857 max 24857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24857 Ave neighs/atom = 214.284 Neighbor list builds = 31 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 : 645596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645596 -515.70629 -515.70629 131.00363 -441.62985 404.72752 429.91322 -515.70629 0 645600 -515.70663 -515.70663 -626.81384 -861.32688 -547.16971 -471.94494 -515.70663 0 645700 -515.70697 -515.70697 6.771194 18.866738 4.5491623 -3.1023181 -515.70697 0 645800 -515.70697 -515.70697 0.013349442 -0.068158454 0.15549254 -0.047285756 -515.70697 0 645899 -515.70697 -515.70697 -0.056238369 -0.052538181 -0.052907549 -0.063269375 -515.70697 0 Loop time of 0.431063 on 1 procs for 303 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.706289359 -515.706971361 -515.706971361 Force two-norm initial, final = 0.593204 8.44976e-05 Force max component initial, final = 0.348742 4.99589e-05 Final line search alpha, max atom move = 1 4.99589e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35472 | 0.35472 | 0.35472 | 0.0 | 82.29 Neigh | 0.023912 | 0.023912 | 0.023912 | 0.0 | 5.55 Comm | 0.014921 | 0.014921 | 0.014921 | 0.0 | 3.46 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.05 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.13 Other | | 0.03675 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 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 : 645899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645899 -515.62817 -515.62817 164.8526 -311.12618 339.30011 466.38386 -515.62817 0 645900 -515.62824 -515.62824 -175.40378 -252.19086 -106.86823 -167.15225 -515.62824 0 646000 -515.62888 -515.62888 0.71713155 0.37068125 0.70761013 1.0731033 -515.62888 0 646100 -515.62889 -515.62889 -0.52161142 -0.73433743 -0.62556454 -0.2049323 -515.62889 0 646200 -515.62889 -515.62889 -0.29092711 -0.30105903 -0.36019853 -0.21152377 -515.62889 0 646300 -515.62889 -515.62889 0.00038124738 0.0049338055 0.00035222539 -0.0041422888 -515.62889 0 646303 -515.62889 -515.62889 0.00035254101 0.0020898469 2.3373812e-05 -0.0010555977 -515.62889 0 Loop time of 1.12234 on 1 procs for 404 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.628172265 -515.62888576 -515.62888576 Force two-norm initial, final = 0.529947 9.06138e-06 Force max component initial, final = 0.368323 2.07334e-06 Final line search alpha, max atom move = 1 2.07334e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90128 | 0.90128 | 0.90128 | 0.0 | 80.30 Neigh | 0.03214 | 0.03214 | 0.03214 | 0.0 | 2.86 Comm | 0.036272 | 0.036272 | 0.036272 | 0.0 | 3.23 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.07 Other | | 0.1517 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 Neighbor list builds = 51 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646303 -515.5607 -515.5607 180.85268 -179.99312 260.95244 461.59872 -515.5607 0 646400 -515.56132 -515.56132 1.9266483 0.95715059 3.687419 1.1353753 -515.56132 0 646500 -515.56132 -515.56132 3.930046 4.4681157 4.0422853 3.279737 -515.56132 0 646600 -515.56132 -515.56132 0.039628281 0.034864649 0.077058231 0.0069619622 -515.56132 0 646700 -515.56132 -515.56132 -0.028420186 -0.020821696 -0.035896983 -0.028541879 -515.56132 0 646764 -515.56132 -515.56132 -1.5247095e-05 -2.5467408e-05 -2.7294973e-05 7.0210953e-06 -515.56132 0 Loop time of 0.75832 on 1 procs for 461 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.56069581 -515.561323131 -515.561323131 Force two-norm initial, final = 0.454093 3.23037e-08 Force max component initial, final = 0.364587 2.15602e-08 Final line search alpha, max atom move = 1 2.15602e-08 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64682 | 0.64682 | 0.64682 | 0.0 | 85.30 Neigh | 0.021708 | 0.021708 | 0.021708 | 0.0 | 2.86 Comm | 0.020838 | 0.020838 | 0.020838 | 0.0 | 2.75 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.09 Other | | 0.06809 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24871 ave 24871 max 24871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24871 Ave neighs/atom = 214.405 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 : 646764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646764 -515.50931 -515.50931 169.19253 -80.437456 173.3709 414.64414 -515.50931 0 646800 -515.50972 -515.50972 2.1162876 9.8694065 -17.57374 14.053196 -515.50972 0 646900 -515.50976 -515.50976 0.92637179 -0.090831402 2.0543817 0.81556509 -515.50976 0 647000 -515.50976 -515.50976 0.011408062 -0.028157892 0.27638856 -0.21400648 -515.50976 0 647100 -515.50976 -515.50976 0.0011305972 -0.14143332 0.034163542 0.11066157 -515.50976 0 647200 -515.50976 -515.50976 -0.0021089162 -0.00035102813 -0.0026746718 -0.0033010486 -515.50976 0 647300 -515.50976 -515.50976 -1.0604499e-06 -7.2854205e-07 -1.0377997e-06 -1.4150079e-06 -515.50976 0 647400 -515.50976 -515.50976 -1.9350227e-08 -1.2589277e-09 -8.4654666e-08 2.7862913e-08 -515.50976 0 647425 -515.50976 -515.50976 -1.4743683e-08 -2.0276551e-08 -1.1576153e-08 -1.2378344e-08 -515.50976 0 Loop time of 1.00614 on 1 procs for 661 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.509314254 -515.509756988 -515.509756988 Force two-norm initial, final = 0.369605 2.76833e-11 Force max component initial, final = 0.327543 1.60198e-11 Final line search alpha, max atom move = 1 1.60198e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86805 | 0.86805 | 0.86805 | 0.0 | 86.28 Neigh | 0.020052 | 0.020052 | 0.020052 | 0.0 | 1.99 Comm | 0.025741 | 0.025741 | 0.025741 | 0.0 | 2.56 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.04 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.09 Other | | 0.09104 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24870 ave 24870 max 24870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24870 Ave neighs/atom = 214.397 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647425 -515.47745 -515.47745 128.15416 -25.712855 79.841961 330.33338 -515.47745 0 647500 -515.47767 -515.47767 -19.65556 -6.578534 -14.299292 -38.088855 -515.47767 0 647600 -515.47767 -515.47767 -0.36137741 -0.93618874 0.41481331 -0.56275682 -515.47767 0 647700 -515.47767 -515.47767 -0.19455783 -0.44165835 -0.044640402 -0.097374721 -515.47767 0 647800 -515.47767 -515.47767 0.002207517 0.010512927 -0.0016687193 -0.0022216568 -515.47767 0 647809 -515.47767 -515.47767 0.0052939853 0.0045735836 0.004957043 0.0063513294 -515.47767 0 Loop time of 0.71482 on 1 procs for 384 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.477447713 -515.477674843 -515.477674843 Force two-norm initial, final = 0.273983 1.20245e-05 Force max component initial, final = 0.260975 5.01766e-06 Final line search alpha, max atom move = 1 5.01766e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54726 | 0.54726 | 0.54726 | 0.0 | 76.56 Neigh | 0.025017 | 0.025017 | 0.025017 | 0.0 | 3.50 Comm | 0.051647 | 0.051647 | 0.051647 | 0.0 | 7.23 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.11 Other | | 0.08991 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24854 ave 24854 max 24854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24854 Ave neighs/atom = 214.259 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647809 -515.46665 -515.46665 66.338166 -3.2707656 -15.451424 217.73669 -515.46665 0 647900 -515.46672 -515.46672 1.1468387 3.169278 0.18009457 0.091143587 -515.46672 0 648000 -515.46672 -515.46672 0.27233726 0.25476582 -0.040550124 0.60279609 -515.46672 0 648100 -515.46672 -515.46672 -0.044013292 -0.028505097 -0.095869276 -0.0076655023 -515.46672 0 648200 -515.46672 -515.46672 0.089826504 0.098953793 0.11605639 0.054469329 -515.46672 0 648300 -515.46672 -515.46672 2.7039851e-05 2.1572303e-05 4.7361101e-05 1.2186148e-05 -515.46672 0 648400 -515.46672 -515.46672 -5.4944498e-06 -5.4878425e-06 -4.5832755e-06 -6.4122316e-06 -515.46672 0 648493 -515.46672 -515.46672 -3.1049529e-08 -6.2587163e-08 -1.6023097e-08 -1.4538326e-08 -515.46672 0 Loop time of 1.4215 on 1 procs for 684 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.466646956 -515.466717665 -515.466717665 Force two-norm initial, final = 0.173868 5.31521e-11 Force max component initial, final = 0.172036 4.94533e-11 Final line search alpha, max atom move = 1 4.94533e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2078 | 1.2078 | 1.2078 | 0.0 | 84.97 Neigh | 0.068156 | 0.068156 | 0.068156 | 0.0 | 4.79 Comm | 0.028675 | 0.028675 | 0.028675 | 0.0 | 2.02 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 0.09 Other | | 0.1154 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24870 ave 24870 max 24870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24870 Ave neighs/atom = 214.397 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648493 -515.47676 -515.47676 -0.18666638 15.811381 -108.05869 91.687312 -515.47676 0 648500 -515.47679 -515.47679 -2.8123812 -5.2429894 -4.3213661 1.1272118 -515.47679 0 648600 -515.4768 -515.4768 1.3949898 2.3318257 1.6284149 0.22472876 -515.4768 0 648700 -515.4768 -515.4768 -0.31017307 -0.21011594 -0.67833974 -0.042063527 -515.4768 0 648800 -515.4768 -515.4768 0.0026450727 0.031749963 -0.019216247 -0.004598498 -515.4768 0 648900 -515.4768 -515.4768 1.297353e-07 6.8456485e-06 -6.9078215e-06 4.5137887e-07 -515.4768 0 649000 -515.4768 -515.4768 -4.1638925e-09 -5.719388e-09 5.2488003e-10 -7.2971695e-09 -515.4768 0 Loop time of 0.92463 on 1 procs for 507 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.476760554 -515.476798855 -515.476798855 Force two-norm initial, final = 0.11755 9.60831e-12 Force max component initial, final = 0.0853827 5.76565e-12 Final line search alpha, max atom move = 1 5.76565e-12 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81717 | 0.81717 | 0.81717 | 0.0 | 88.38 Neigh | 0.0040781 | 0.0040781 | 0.0040781 | 0.0 | 0.44 Comm | 0.021969 | 0.021969 | 0.021969 | 0.0 | 2.38 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.03 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.09 Other | | 0.0803 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24874 ave 24874 max 24874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24874 Ave neighs/atom = 214.431 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649000 -515.50615 -515.50615 -54.182605 62.572875 -194.40305 -30.717635 -515.50615 0 649100 -515.50627 -515.50627 0.79208488 1.684229 0.5353851 0.15664054 -515.50627 0 649200 -515.50627 -515.50627 0.5131417 0.65186782 1.0525785 -0.16502124 -515.50627 0 649300 -515.50627 -515.50627 0.13429131 0.169949 0.3910757 -0.15815077 -515.50627 0 649400 -515.50627 -515.50627 -0.080407644 0.051970794 -0.28292997 -0.010263752 -515.50627 0 649500 -515.50627 -515.50627 -0.00075414436 -0.00017104311 -0.00048813789 -0.0016032521 -515.50627 0 649600 -515.50627 -515.50627 -2.478277e-05 3.9679561e-05 -7.5445583e-05 -3.8582289e-05 -515.50627 0 649700 -515.50627 -515.50627 -4.2534969e-08 -7.1225296e-07 -1.0662563e-06 1.6509044e-06 -515.50627 0 649785 -515.50627 -515.50627 -3.6804816e-09 -4.0928675e-09 -4.6041348e-09 -2.3444424e-09 -515.50627 0 Loop time of 1.47521 on 1 procs for 785 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.506146197 -515.506274743 -515.506274743 Force two-norm initial, final = 0.174853 2.62118e-11 Force max component initial, final = 0.153608 5.22382e-12 Final line search alpha, max atom move = 1 5.22382e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2948 | 1.2948 | 1.2948 | 0.0 | 87.77 Neigh | 0.0073524 | 0.0073524 | 0.0073524 | 0.0 | 0.50 Comm | 0.035631 | 0.035631 | 0.035631 | 0.0 | 2.42 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.001466 | 0.001466 | 0.001466 | 0.0 | 0.10 Other | | 0.1358 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24886 ave 24886 max 24886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24886 Ave neighs/atom = 214.534 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 : 649785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649785 -515.55176 -515.55176 -87.66174 147.33733 -273.09185 -137.23071 -515.55176 0 649800 -515.55202 -515.55202 5.0930889 1.1633393 8.1862615 5.9296657 -515.55202 0 649900 -515.55204 -515.55204 -1.0865295 1.3953092 -1.8807087 -2.774189 -515.55204 0 650000 -515.55204 -515.55204 1.953663 1.3995128 0.44751592 4.0139603 -515.55204 0 650100 -515.55204 -515.55204 1.097376 0.95667898 3.1058741 -0.77042511 -515.55204 0 650200 -515.55204 -515.55204 -0.029650258 -0.35108085 -0.12823231 0.39036239 -515.55204 0 650300 -515.55204 -515.55204 -0.00026268328 -0.00046559344 -0.00016407864 -0.00015837778 -515.55204 0 650400 -515.55204 -515.55204 7.5464101e-08 1.4059792e-06 -8.0899667e-07 -3.7059023e-07 -515.55204 0 650500 -515.55204 -515.55204 3.0627641e-08 8.6564873e-09 6.5051196e-08 1.817524e-08 -515.55204 0 650503 -515.55204 -515.55204 1.6525354e-09 4.3167138e-09 1.7080389e-09 -1.0671463e-09 -515.55204 0 Loop time of 1.14765 on 1 procs for 718 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.551760323 -515.55204343 -515.55204343 Force two-norm initial, final = 0.281566 9.12185e-12 Force max component initial, final = 0.215774 3.41021e-12 Final line search alpha, max atom move = 1 3.41021e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9883 | 0.9883 | 0.9883 | 0.0 | 86.11 Neigh | 0.0097511 | 0.0097511 | 0.0097511 | 0.0 | 0.85 Comm | 0.029904 | 0.029904 | 0.029904 | 0.0 | 2.61 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.03 Modify | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 0.11 Other | | 0.1182 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24886 ave 24886 max 24886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24886 Ave neighs/atom = 214.534 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 : 650503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650503 -515.60898 -515.60898 -100.12972 259.25315 -342.81375 -216.82857 -515.60898 0 650600 -515.60941 -515.60941 1.6554764 -0.16376883 2.6820898 2.4481081 -515.60941 0 650700 -515.60941 -515.60941 -0.83993709 -1.3137688 0.094107314 -1.3001498 -515.60941 0 650800 -515.60941 -515.60941 -0.077320742 -0.2549125 -0.2431734 0.26612368 -515.60941 0 650900 -515.60941 -515.60941 -0.00034771964 -0.0066545595 -0.0053607664 0.010972167 -515.60941 0 651000 -515.60941 -515.60941 1.0592256e-05 -1.0499106e-05 -0.00010041197 0.00014268784 -515.60941 0 651074 -515.60941 -515.60941 -3.8489729e-06 -9.7135325e-06 2.7971752e-06 -4.6305614e-06 -515.60941 0 Loop time of 1.2626 on 1 procs for 571 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.608984685 -515.609409927 -515.609409927 Force two-norm initial, final = 0.393112 8.80628e-09 Force max component initial, final = 0.270843 7.67261e-09 Final line search alpha, max atom move = 1 7.67261e-09 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1422 | 1.1422 | 1.1422 | 0.0 | 90.46 Neigh | 0.015739 | 0.015739 | 0.015739 | 0.0 | 1.25 Comm | 0.025195 | 0.025195 | 0.025195 | 0.0 | 2.00 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.02 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.08 Other | | 0.07819 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 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 : 651074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651074 -515.67141 -515.67141 -96.513065 371.46067 -400.86405 -260.13582 -515.67141 0 651100 -515.67187 -515.67187 -5.30333 -5.191002 -3.6350878 -7.0839002 -515.67187 0 651200 -515.67191 -515.67191 0.43545124 0.37992282 0.81456951 0.1118614 -515.67191 0 651300 -515.67191 -515.67191 -0.0056369318 0.042295054 0.037724995 -0.096930845 -515.67191 0 651400 -515.67191 -515.67191 -0.0033852786 -0.033136131 -0.029464123 0.052444418 -515.67191 0 651500 -515.67191 -515.67191 0.00025547225 0.00032121927 0.000223149 0.00022204846 -515.67191 0 651596 -515.67191 -515.67191 2.9798984e-07 2.8810837e-07 2.7936072e-07 3.2650043e-07 -515.67191 0 Loop time of 1.18437 on 1 procs for 522 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.671414857 -515.671906077 -515.671906077 Force two-norm initial, final = 0.48877 6.27657e-10 Force max component initial, final = 0.316678 2.57937e-10 Final line search alpha, max atom move = 1 2.57937e-10 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98793 | 0.98793 | 0.98793 | 0.0 | 83.41 Neigh | 0.06727 | 0.06727 | 0.06727 | 0.0 | 5.68 Comm | 0.042222 | 0.042222 | 0.042222 | 0.0 | 3.56 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.09 Other | | 0.08566 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24895 ave 24895 max 24895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24895 Ave neighs/atom = 214.612 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 : 651596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651596 -515.73094 -515.73094 -79.32822 464.99176 -443.49526 -259.48116 -515.73094 0 651600 -515.73124 -515.73124 257.29913 178.22115 197.99456 395.68167 -515.73124 0 651700 -515.73139 -515.73139 4.8983649 10.079717 -0.3262517 4.9416293 -515.73139 0 651800 -515.73139 -515.73139 0.88489602 0.18998417 1.2971519 1.167552 -515.73139 0 651900 -515.73139 -515.73139 0.21964018 0.35604662 0.16831137 0.13456256 -515.73139 0 652000 -515.73139 -515.73139 -0.0038838563 -0.012504929 -0.0077876613 0.0086410216 -515.73139 0 652100 -515.73139 -515.73139 -1.2224236e-06 -1.3737858e-06 -7.4191413e-07 -1.5515709e-06 -515.73139 0 652200 -515.73139 -515.73139 -5.9322029e-09 -6.2704692e-08 1.0647616e-08 3.4260466e-08 -515.73139 0 652211 -515.73139 -515.73139 -2.8708273e-10 4.1925553e-10 -1.6072818e-08 1.4792314e-08 -515.73139 0 Loop time of 1.14651 on 1 procs for 615 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.730938368 -515.731386392 -515.731386392 Force two-norm initial, final = 0.554894 2.29974e-11 Force max component initial, final = 0.367306 1.26978e-11 Final line search alpha, max atom move = 1 1.26978e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92477 | 0.92477 | 0.92477 | 0.0 | 80.66 Neigh | 0.059588 | 0.059588 | 0.059588 | 0.0 | 5.20 Comm | 0.078835 | 0.078835 | 0.078835 | 0.0 | 6.88 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.03 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.09 Other | | 0.08198 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24895 ave 24895 max 24895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24895 Ave neighs/atom = 214.612 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 : 652211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652211 -515.7783 -515.7783 -50.875869 525.57588 -466.85823 -211.34526 -515.7783 0 652300 -515.77861 -515.77861 -4.32741 1.1801014 -2.7756237 -11.386708 -515.77861 0 652400 -515.77862 -515.77862 1.0731041 0.27585364 4.0931632 -1.1497044 -515.77862 0 652500 -515.77862 -515.77862 -0.27086037 -0.17873568 -0.93151977 0.29767433 -515.77862 0 652583 -515.77862 -515.77862 -0.018742442 0.030622274 -0.049238986 -0.037610615 -515.77862 0 Loop time of 0.67411 on 1 procs for 372 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.778303154 -515.778616787 -515.778616787 Force two-norm initial, final = 0.583768 7.99167e-05 Force max component initial, final = 0.415132 3.88987e-05 Final line search alpha, max atom move = 1 3.88987e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58872 | 0.58872 | 0.58872 | 0.0 | 87.33 Neigh | 0.022462 | 0.022462 | 0.022462 | 0.0 | 3.33 Comm | 0.016758 | 0.016758 | 0.016758 | 0.0 | 2.49 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.10 Other | | 0.0453 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24898 ave 24898 max 24898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24898 Ave neighs/atom = 214.638 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652583 -515.80401 -515.80401 -14.816382 541.30376 -468.05455 -117.69835 -515.80401 0 652600 -515.80416 -515.80416 0.23458553 5.518552 -0.70627365 -4.1085218 -515.80416 0 652700 -515.80417 -515.80417 -2.4568534 1.3752984 -6.0583962 -2.6874623 -515.80417 0 652800 -515.80417 -515.80417 0.13306231 0.99618643 -0.930702 0.33370249 -515.80417 0 652900 -515.80417 -515.80417 0.22220137 0.70857583 0.86521919 -0.90719091 -515.80417 0 653000 -515.80417 -515.80417 0.0057403054 0.0074050121 0.0043653278 0.0054505763 -515.80417 0 653093 -515.80417 -515.80417 -2.4707024e-05 -6.9371939e-05 -0.0001061229 0.00010137377 -515.80417 0 Loop time of 1.29335 on 1 procs for 510 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.804011371 -515.804172095 -515.804172095 Force two-norm initial, final = 0.573792 1.60869e-07 Force max component initial, final = 0.427533 8.38361e-08 Final line search alpha, max atom move = 1 8.38361e-08 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.155 | 1.155 | 1.155 | 0.0 | 89.30 Neigh | 0.0081377 | 0.0081377 | 0.0081377 | 0.0 | 0.63 Comm | 0.042771 | 0.042771 | 0.042771 | 0.0 | 3.31 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.02 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.09 Other | | 0.08606 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24926 ave 24926 max 24926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24926 Ave neighs/atom = 214.879 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 : 653093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653093 -515.79941 -515.79941 25.118815 505.94025 -445.53884 14.95504 -515.79941 0 653100 -515.79951 -515.79951 13.38094 -0.4963769 25.645828 14.99337 -515.79951 0 653200 -515.79951 -515.79951 -0.016354951 -1.3353219 1.2175193 0.068737684 -515.79951 0 653300 -515.79951 -515.79951 -0.017534432 -0.009163004 -0.026140732 -0.01729956 -515.79951 0 653400 -515.79951 -515.79951 3.4443464e-06 0.00013343186 6.8616239e-05 -0.00019171506 -515.79951 0 653500 -515.79951 -515.79951 -3.1909977e-06 -2.8581835e-06 -3.6066949e-06 -3.1081147e-06 -515.79951 0 653600 -515.79951 -515.79951 3.0444294e-09 8.4674233e-09 1.1496165e-09 -4.837516e-10 -515.79951 0 653601 -515.79951 -515.79951 1.1713142e-08 -2.0165115e-08 -2.5643417e-08 8.0947956e-08 -515.79951 0 Loop time of 1.5372 on 1 procs for 508 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.799412957 -515.799513918 -515.799513918 Force two-norm initial, final = 0.532919 6.99245e-11 Force max component initial, final = 0.399594 6.39339e-11 Final line search alpha, max atom move = 1 6.39339e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3978 | 1.3978 | 1.3978 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02512 | 0.02512 | 0.02512 | 0.0 | 1.63 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.02 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.08 Other | | 0.1127 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24935 ave 24935 max 24935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24935 Ave neighs/atom = 214.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653601 -515.75784 -515.75784 65.987322 421.57495 -400.18086 176.56788 -515.75784 0 653700 -515.75809 -515.75809 -1.6527718 0.63992227 -3.6379213 -1.9603163 -515.75809 0 653800 -515.75809 -515.75809 -1.3933584 -2.4191478 0.92005267 -2.6809801 -515.75809 0 653900 -515.75809 -515.75809 -0.094056607 -0.1756612 -0.074966539 -0.031542081 -515.75809 0 654000 -515.75809 -515.75809 0.1231011 0.115202 0.16927319 0.084828122 -515.75809 0 654100 -515.75809 -515.75809 0.001432778 0.0034055271 -0.00038793386 0.0012807409 -515.75809 0 654200 -515.75809 -515.75809 6.9716573e-06 3.7245908e-06 1.1143436e-05 6.0469452e-06 -515.75809 0 654300 -515.75809 -515.75809 3.0675074e-08 -8.2984994e-08 1.1297559e-07 6.2034621e-08 -515.75809 0 654377 -515.75809 -515.75809 -2.44372e-08 -1.2213373e-08 -1.3171329e-07 7.0615063e-08 -515.75809 0 Loop time of 1.04581 on 1 procs for 776 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 = -515.757838238 -515.758094704 -515.758094704 Force two-norm initial, final = 0.484678 1.22708e-10 Force max component initial, final = 0.332966 1.04056e-10 Final line search alpha, max atom move = 1 1.04056e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86572 | 0.86572 | 0.86572 | 0.0 | 82.78 Neigh | 0.049991 | 0.049991 | 0.049991 | 0.0 | 4.78 Comm | 0.02879 | 0.02879 | 0.02879 | 0.0 | 2.75 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.03 Modify | 0.0012794 | 0.0012794 | 0.0012794 | 0.0 | 0.12 Other | | 0.09976 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24921 ave 24921 max 24921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24921 Ave neighs/atom = 214.836 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 : 654377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654377 -515.67559 -515.67559 106.5194 298.71129 -334.84712 355.69402 -515.67559 0 654400 -515.67625 -515.67625 51.47082 64.822735 17.225204 72.36452 -515.67625 0 654500 -515.67632 -515.67632 -1.6715342 -3.0541037 -0.89000431 -1.0704946 -515.67632 0 654600 -515.67632 -515.67632 -0.21543283 -0.003658722 -0.58491984 -0.057719926 -515.67632 0 654700 -515.67632 -515.67632 -0.037972146 -0.032339889 -0.067076942 -0.014499607 -515.67632 0 654800 -515.67632 -515.67632 -0.00072301605 -0.0001123414 -0.002321956 0.00026524921 -515.67632 0 654900 -515.67632 -515.67632 -6.6839771e-05 2.7986837e-06 0.00033392975 -0.00053724775 -515.67632 0 654957 -515.67632 -515.67632 -9.5428516e-06 -1.1362113e-05 8.4998039e-07 -1.8116422e-05 -515.67632 0 Loop time of 1.53812 on 1 procs for 580 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.675585578 -515.676316128 -515.676316128 Force two-norm initial, final = 0.469512 2.52327e-08 Force max component initial, final = 0.280948 1.43087e-08 Final line search alpha, max atom move = 1 1.43087e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2784 | 1.2784 | 1.2784 | 0.0 | 83.11 Neigh | 0.03721 | 0.03721 | 0.03721 | 0.0 | 2.42 Comm | 0.071891 | 0.071891 | 0.071891 | 0.0 | 4.67 Output | 0.023254 | 0.023254 | 0.023254 | 0.0 | 1.51 Modify | 0.016634 | 0.016634 | 0.016634 | 0.0 | 1.08 Other | | 0.1107 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24902 ave 24902 max 24902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24902 Ave neighs/atom = 214.672 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654957 -515.55261 -515.55261 147.34013 155.21033 -254.46167 541.27173 -515.55261 0 655000 -515.55413 -515.55413 -30.167277 -46.118362 -0.5069078 -43.876561 -515.55413 0 655100 -515.55419 -515.55419 -2.7435698 -4.2734031 5.2689203 -9.2262266 -515.55419 0 655200 -515.55419 -515.55419 -0.0041472837 0.0060925669 -0.0072300066 -0.011304411 -515.55419 0 655300 -515.55419 -515.55419 -0.0014046179 0.00762849 -0.0038814852 -0.0079608585 -515.55419 0 655400 -515.55419 -515.55419 -6.9772586e-06 -1.8844237e-06 -1.5408435e-05 -3.6389171e-06 -515.55419 0 655420 -515.55419 -515.55419 -3.2505509e-07 -6.2062625e-07 6.3368505e-07 -9.8822406e-07 -515.55419 0 Loop time of 1.37742 on 1 procs for 463 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.552608563 -515.554190845 -515.554190845 Force two-norm initial, final = 0.522122 1.25708e-09 Force max component initial, final = 0.42757 7.8057e-10 Final line search alpha, max atom move = 1 7.8057e-10 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1701 | 1.1701 | 1.1701 | 0.0 | 84.95 Neigh | 0.032519 | 0.032519 | 0.032519 | 0.0 | 2.36 Comm | 0.0564 | 0.0564 | 0.0564 | 0.0 | 4.09 Output | 0.02097 | 0.02097 | 0.02097 | 0.0 | 1.52 Modify | 0.011351 | 0.011351 | 0.011351 | 0.0 | 0.82 Other | | 0.0861 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24877 ave 24877 max 24877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24877 Ave neighs/atom = 214.457 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 : 655420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655420 -515.3928 -515.3928 190.56714 13.264332 -166.12018 724.55728 -515.3928 0 655500 -515.39558 -515.39558 -20.23795 -31.662055 39.319294 -68.37109 -515.39558 0 655600 -515.39562 -515.39562 -0.51518697 -0.56710186 -0.14714125 -0.8313178 -515.39562 0 655700 -515.39562 -515.39562 0.027531072 0.094310282 0.042470527 -0.054187592 -515.39562 0 655800 -515.39562 -515.39562 0.0010649818 0.0010764451 0.0016089859 0.00050951447 -515.39562 0 655900 -515.39562 -515.39562 3.301107e-06 -6.4064417e-06 1.0709827e-05 5.5999362e-06 -515.39562 0 655990 -515.39562 -515.39562 2.1232294e-07 -3.5252945e-09 3.9952753e-07 2.4096658e-07 -515.39562 0 Loop time of 1.42571 on 1 procs for 570 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.392801598 -515.395616226 -515.395616226 Force two-norm initial, final = 0.635506 3.79601e-10 Force max component initial, final = 0.572439 3.15721e-10 Final line search alpha, max atom move = 1 3.15721e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2255 | 1.2255 | 1.2255 | 0.0 | 85.96 Neigh | 0.067685 | 0.067685 | 0.067685 | 0.0 | 4.75 Comm | 0.025522 | 0.025522 | 0.025522 | 0.0 | 1.79 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.06 Other | | 0.1058 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24869 ave 24869 max 24869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24869 Ave neighs/atom = 214.388 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655990 -515.20389 -515.20389 239.05135 -104.09407 -79.46785 900.71596 -515.20389 0 656000 -515.20729 -515.20729 -32.448272 -32.775482 16.709424 -81.278758 -515.20729 0 656100 -515.20826 -515.20826 12.409717 20.453028 8.5271613 8.2489608 -515.20826 0 656200 -515.20827 -515.20827 0.88975212 0.25969712 -0.59912066 3.0086799 -515.20827 0 656300 -515.20827 -515.20827 0.20826514 -0.37823633 0.13768865 0.86534309 -515.20827 0 656400 -515.20827 -515.20827 -0.014677547 -0.021058892 -0.0025877115 -0.020386037 -515.20827 0 656500 -515.20827 -515.20827 -0.0024120536 -0.0029966199 -0.0015557055 -0.0026838353 -515.20827 0 656600 -515.20827 -515.20827 -0.0001251416 0.0011401618 -0.00019147592 -0.0013241107 -515.20827 0 656700 -515.20827 -515.20827 -2.9775563e-06 2.5613003e-05 -0.00010099165 6.6445978e-05 -515.20827 0 656800 -515.20827 -515.20827 -2.1800817e-08 -2.7456075e-08 -4.6489138e-08 8.5427626e-09 -515.20827 0 656824 -515.20827 -515.20827 3.1532429e-08 8.9136912e-08 2.4995612e-09 2.9608155e-09 -515.20827 0 Loop time of 1.55642 on 1 procs for 834 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.203891641 -515.208271924 -515.208271924 Force two-norm initial, final = 0.776984 7.38748e-11 Force max component initial, final = 0.711765 7.04693e-11 Final line search alpha, max atom move = 1 7.04693e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2758 | 1.2758 | 1.2758 | 0.0 | 81.97 Neigh | 0.11888 | 0.11888 | 0.11888 | 0.0 | 7.64 Comm | 0.048773 | 0.048773 | 0.048773 | 0.0 | 3.13 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.02 Modify | 0.0014613 | 0.0014613 | 0.0014613 | 0.0 | 0.09 Other | | 0.1111 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24831 ave 24831 max 24831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24831 Ave neighs/atom = 214.06 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656824 -514.99692 -514.99692 295.52983 -175.29908 -1.4765113 1063.3651 -514.99692 0 656900 -515.00298 -515.00298 1.9987929 35.7775 5.2346335 -35.015754 -515.00298 0 657000 -515.00308 -515.00308 1.5070341 -8.4658694 4.1092044 8.8777671 -515.00308 0 657100 -515.00309 -515.00309 -1.0277199 -2.4992672 3.6038109 -4.1877032 -515.00309 0 657200 -515.00309 -515.00309 -0.095014099 -0.12571918 -0.067776475 -0.091546641 -515.00309 0 657212 -515.00309 -515.00309 -0.089362897 -0.039933112 -0.10449521 -0.12366037 -515.00309 0 Loop time of 0.547027 on 1 procs for 388 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 = -514.996916912 -515.003086103 -515.003086103 Force two-norm initial, final = 0.915637 0.000132634 Force max component initial, final = 0.84054 9.77388e-05 Final line search alpha, max atom move = 1 9.77388e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44363 | 0.44363 | 0.44363 | 0.0 | 81.10 Neigh | 0.039896 | 0.039896 | 0.039896 | 0.0 | 7.29 Comm | 0.02094 | 0.02094 | 0.02094 | 0.0 | 3.83 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.11 Other | | 0.04176 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657212 -514.78514 -514.78514 358.21365 -187.49843 62.583022 1199.5563 -514.78514 0 657300 -514.79308 -514.79308 -11.417244 -28.195076 -2.0059225 -4.0507353 -514.79308 0 657400 -514.79312 -514.79312 -2.1849714 -2.8555722 -7.3679225 3.6685804 -514.79312 0 657500 -514.79312 -514.79312 -1.4742009 -0.71006131 -3.1638784 -0.54866296 -514.79312 0 657600 -514.79312 -514.79312 0.3914869 0.20295065 0.11108565 0.86042442 -514.79312 0 657700 -514.79312 -514.79312 -0.026280066 0.28771546 0.1924542 -0.55900986 -514.79312 0 657800 -514.79312 -514.79312 -0.053964581 -0.1267596 -0.082008032 0.046873889 -514.79312 0 657900 -514.79312 -514.79312 0.029069625 0.037312955 0.029925775 0.019970146 -514.79312 0 657975 -514.79312 -514.79312 8.5386547e-05 0.00044058651 -0.00022889693 4.4470057e-05 -514.79312 0 Loop time of 1.31844 on 1 procs for 763 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.78514212 -514.793119871 -514.793119871 Force two-norm initial, final = 1.02804 4.57485e-07 Force max component initial, final = 0.94857 3.48652e-07 Final line search alpha, max atom move = 1 3.48652e-07 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0422 | 1.0422 | 1.0422 | 0.0 | 79.05 Neigh | 0.061133 | 0.061133 | 0.061133 | 0.0 | 4.64 Comm | 0.059345 | 0.059345 | 0.059345 | 0.0 | 4.50 Output | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.03 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.08 Other | | 0.1542 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24784 ave 24784 max 24784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24784 Ave neighs/atom = 213.655 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657975 -514.75555 -514.75555 89.165287 31.532624 -55.666935 291.63017 -514.75555 0 658000 -514.75583 -514.75583 -7.2361381 2.6783724 -7.3449622 -17.041825 -514.75583 0 658100 -514.75589 -514.75589 -3.6829197 -13.809853 -4.9394791 7.7005733 -514.75589 0 658200 -514.75589 -514.75589 -2.4668041 -0.53680938 -1.7198197 -5.1437833 -514.75589 0 658300 -514.75589 -514.75589 -1.0349364 0.1099664 -2.6125887 -0.60218704 -514.75589 0 658400 -514.75589 -514.75589 0.052754766 -0.47831105 -0.0059139308 0.64248928 -514.75589 0 658500 -514.75589 -514.75589 -0.0067671005 0.028939212 -0.037294503 -0.011946011 -514.75589 0 658600 -514.75589 -514.75589 -0.000180132 -0.00018285527 -0.00016993805 -0.00018760266 -514.75589 0 658700 -514.75589 -514.75589 -9.2463982e-08 -8.3530399e-06 1.0022198e-05 -1.9465502e-06 -514.75589 0 658758 -514.75589 -514.75589 2.6568149e-07 1.6130215e-07 9.8806292e-08 5.3693602e-07 -514.75589 0 Loop time of 1.78281 on 1 procs for 783 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.755550938 -514.755891023 -514.755891023 Force two-norm initial, final = 0.245048 4.54895e-10 Force max component initial, final = 0.230733 4.24807e-10 Final line search alpha, max atom move = 1 4.24807e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4971 | 1.4971 | 1.4971 | 0.0 | 83.97 Neigh | 0.024655 | 0.024655 | 0.024655 | 0.0 | 1.38 Comm | 0.066377 | 0.066377 | 0.066377 | 0.0 | 3.72 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.02 Modify | 0.0013278 | 0.0013278 | 0.0013278 | 0.0 | 0.07 Other | | 0.193 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24780 ave 24780 max 24780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24780 Ave neighs/atom = 213.621 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658758 -514.5427 -514.5427 446.63853 -114.95807 122.09296 1332.7807 -514.5427 0 658800 -514.55238 -514.55238 -10.124537 -13.505346 -15.8746 -0.99366402 -514.55238 0 658900 -514.55294 -514.55294 18.586296 11.756174 22.260621 21.742094 -514.55294 0 659000 -514.55296 -514.55296 -7.6279819 -12.576178 -6.919348 -3.3884196 -514.55296 0 659100 -514.55296 -514.55296 -0.4847932 0.018484595 -1.9841353 0.51127107 -514.55296 0 659200 -514.55296 -514.55296 0.10894909 0.16042597 0.076197227 0.090224091 -514.55296 0 659249 -514.55296 -514.55296 -0.00095821703 0.0030700204 -0.012829415 0.0068847439 -514.55296 0 Loop time of 0.750428 on 1 procs for 491 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.542702684 -514.552959605 -514.552959605 Force two-norm initial, final = 1.13141 1.18987e-05 Force max component initial, final = 1.0546 1.01571e-05 Final line search alpha, max atom move = 1 1.01571e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6185 | 0.6185 | 0.6185 | 0.0 | 82.42 Neigh | 0.045084 | 0.045084 | 0.045084 | 0.0 | 6.01 Comm | 0.02234 | 0.02234 | 0.02234 | 0.0 | 2.98 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.10 Other | | 0.06361 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24776 ave 24776 max 24776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24776 Ave neighs/atom = 213.586 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659249 -514.36173 -514.36173 489.59772 -26.574016 152.61944 1342.7477 -514.36173 0 659300 -514.37176 -514.37176 -81.260331 -211.64164 153.66461 -185.80397 -514.37176 0 659400 -514.3726 -514.3726 -30.53869 26.950556 -39.312192 -79.254434 -514.3726 0 659500 -514.37266 -514.37266 -1.6572915 -3.2210298 1.0430304 -2.7938749 -514.37266 0 659600 -514.37267 -514.37267 0.64757736 1.0620604 0.55374431 0.32692736 -514.37267 0 659700 -514.37267 -514.37267 0.3221406 0.49685827 0.24284806 0.22671548 -514.37267 0 659800 -514.37267 -514.37267 -0.0010912466 -0.00063250212 -0.0073044665 0.0046632288 -514.37267 0 659900 -514.37267 -514.37267 -2.3906671e-06 5.5477355e-05 -3.7849514e-05 -2.4799842e-05 -514.37267 0 659910 -514.37267 -514.37267 3.076587e-06 -1.1279931e-05 -1.6253467e-05 3.6763158e-05 -514.37267 0 Loop time of 1.95985 on 1 procs for 661 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.361729174 -514.372669669 -514.372669669 Force two-norm initial, final = 1.13502 7.31714e-08 Force max component initial, final = 1.06324 2.91129e-08 Final line search alpha, max atom move = 1 2.91129e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6049 | 1.6049 | 1.6049 | 0.0 | 81.89 Neigh | 0.11432 | 0.11432 | 0.11432 | 0.0 | 5.83 Comm | 0.069528 | 0.069528 | 0.069528 | 0.0 | 3.55 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.02 Modify | 0.0013254 | 0.0013254 | 0.0013254 | 0.0 | 0.07 Other | | 0.1694 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24748 ave 24748 max 24748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24748 Ave neighs/atom = 213.345 Neighbor list builds = 142 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659910 -514.21267 -514.21267 510.05422 85.550096 166.12851 1278.4841 -514.21267 0 660000 -514.22315 -514.22315 -10.531229 -14.421835 -7.0579911 -10.11386 -514.22315 0 660100 -514.22322 -514.22322 -1.738 -1.8722155 0.012826417 -3.3546109 -514.22322 0 660200 -514.22322 -514.22322 -1.3995242 0.23149257 -3.0309238 -1.3991415 -514.22322 0 660300 -514.22322 -514.22322 0.094110927 -0.065433596 0.73654194 -0.38877556 -514.22322 0 660400 -514.22322 -514.22322 0.027277261 -0.079275581 -0.55470057 0.71580793 -514.22322 0 660500 -514.22322 -514.22322 0.0014092512 0.0087086643 0.040077998 -0.044558908 -514.22322 0 660535 -514.22322 -514.22322 -0.00081231759 0.01447519 -0.0090011547 -0.0079109879 -514.22322 0 Loop time of 1.31222 on 1 procs for 625 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.212670721 -514.223223347 -514.223223347 Force two-norm initial, final = 1.0817 2.51835e-05 Force max component initial, final = 1.0132 1.14822e-05 Final line search alpha, max atom move = 1 1.14822e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0771 | 1.0771 | 1.0771 | 0.0 | 82.08 Neigh | 0.067752 | 0.067752 | 0.067752 | 0.0 | 5.16 Comm | 0.062422 | 0.062422 | 0.062422 | 0.0 | 4.76 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.02 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.08 Other | | 0.1036 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24728 ave 24728 max 24728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24728 Ave neighs/atom = 213.172 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660535 -514.09935 -514.09935 497.36076 189.4497 161.22079 1141.4118 -514.09935 0 660600 -514.10797 -514.10797 18.364052 60.009237 -28.506806 23.589723 -514.10797 0 660700 -514.10833 -514.10833 -2.4876026 3.6550767 -3.8954669 -7.2224176 -514.10833 0 660800 -514.10834 -514.10834 -0.19881133 -0.30141768 -0.13708545 -0.15793085 -514.10834 0 660900 -514.10834 -514.10834 0.064835486 0.064406321 0.076279089 0.053821048 -514.10834 0 660980 -514.10834 -514.10834 0.0033771546 0.0083715633 0.011313063 -0.0095531624 -514.10834 0 Loop time of 1.25821 on 1 procs for 445 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.09935348 -514.108337819 -514.108337819 Force two-norm initial, final = 0.974673 1.35629e-05 Force max component initial, final = 0.905402 8.98132e-06 Final line search alpha, max atom move = 1 8.98132e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96108 | 0.96108 | 0.96108 | 0.0 | 76.38 Neigh | 0.14451 | 0.14451 | 0.14451 | 0.0 | 11.49 Comm | 0.061884 | 0.061884 | 0.061884 | 0.0 | 4.92 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.06 Other | | 0.08989 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24728 ave 24728 max 24728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24728 Ave neighs/atom = 213.172 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660980 -514.02069 -514.02069 447.35852 260.02568 140.32261 941.72728 -514.02069 0 661000 -514.02572 -514.02572 -25.094156 -37.855621 2.1480188 -39.574865 -514.02572 0 661100 -514.02714 -514.02714 -15.234918 -4.8754744 -56.797964 15.968685 -514.02714 0 661200 -514.0272 -514.0272 4.1507813 3.1048541 8.0095463 1.3379434 -514.0272 0 661300 -514.0272 -514.0272 0.10731505 1.0534662 -6.4915949 5.7600738 -514.0272 0 661400 -514.02721 -514.02721 0.10846452 0.097660105 0.089609347 0.13812409 -514.02721 0 661500 -514.02721 -514.02721 -0.14257099 -0.35246003 0.01874678 -0.093999723 -514.02721 0 661600 -514.02721 -514.02721 -0.010999896 -0.012343931 -0.010449823 -0.010205934 -514.02721 0 Loop time of 1.17173 on 1 procs for 620 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.020688916 -514.027205177 -514.027205177 Force two-norm initial, final = 0.820349 2.0577e-05 Force max component initial, final = 0.747702 9.80803e-06 Final line search alpha, max atom move = 1 9.80803e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96899 | 0.96899 | 0.96899 | 0.0 | 82.70 Neigh | 0.095589 | 0.095589 | 0.095589 | 0.0 | 8.16 Comm | 0.03981 | 0.03981 | 0.03981 | 0.0 | 3.40 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.08 Other | | 0.06617 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24722 ave 24722 max 24722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24722 Ave neighs/atom = 213.121 Neighbor list builds = 132 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661600 -513.97201 -513.97201 354.26203 264.00802 105.03353 693.74454 -513.97201 0 661700 -513.97572 -513.97572 -9.1949467 1.6858197 -23.689121 -5.5815385 -513.97572 0 661800 -513.97575 -513.97575 -2.1165797 -1.189958 -3.87587 -1.2839111 -513.97575 0 661900 -513.97575 -513.97575 -1.1624123 -2.4544911 -2.1965257 1.1637798 -513.97575 0 662000 -513.97575 -513.97575 1.0679351 2.3997452 2.4415305 -1.6374705 -513.97575 0 662100 -513.97575 -513.97575 0.29700159 -0.17845785 0.18031771 0.88914492 -513.97575 0 662200 -513.97575 -513.97575 0.0084393882 0.031800156 -0.0041031881 -0.0023788035 -513.97575 0 662213 -513.97575 -513.97575 -0.010459326 0.013444484 0.0036417596 -0.04846422 -513.97575 0 Loop time of 1.56507 on 1 procs for 613 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.972014354 -513.97575143 -513.97575143 Force two-norm initial, final = 0.620777 4.05357e-05 Force max component initial, final = 0.551281 3.8517e-05 Final line search alpha, max atom move = 1 3.8517e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3204 | 1.3204 | 1.3204 | 0.0 | 84.37 Neigh | 0.055213 | 0.055213 | 0.055213 | 0.0 | 3.53 Comm | 0.031476 | 0.031476 | 0.031476 | 0.0 | 2.01 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.02 Modify | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.08 Other | | 0.1565 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24702 ave 24702 max 24702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24702 Ave neighs/atom = 212.948 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662213 -513.94732 -513.94732 220.31281 190.80294 58.714783 411.4207 -513.94732 0 662300 -513.94867 -513.94867 57.054492 49.667624 54.39242 67.103432 -513.94867 0 662400 -513.9487 -513.9487 -17.359404 -13.610549 -21.175565 -17.292098 -513.9487 0 662500 -513.94871 -513.94871 2.6710917 3.9740679 2.8473073 1.1918999 -513.94871 0 662600 -513.94871 -513.94871 0.21238386 0.11509651 0.15666031 0.36539475 -513.94871 0 662700 -513.94871 -513.94871 -0.011226164 0.012887871 -0.068958899 0.022392534 -513.94871 0 662800 -513.94871 -513.94871 -0.001006114 1.3284514e-05 -0.0012627049 -0.0017689217 -513.94871 0 662900 -513.94871 -513.94871 -9.580111e-06 4.1719492e-05 -2.7295943e-05 -4.3163883e-05 -513.94871 0 663000 -513.94871 -513.94871 -3.1823373e-09 -1.5840248e-07 2.0938972e-08 1.279165e-07 -513.94871 0 663004 -513.94871 -513.94871 1.2728592e-08 -2.6814352e-06 -4.6428509e-07 3.1839061e-06 -513.94871 0 Loop time of 1.27163 on 1 procs for 791 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.947319374 -513.948708405 -513.948708405 Force two-norm initial, final = 0.377765 3.37899e-09 Force max component initial, final = 0.327155 2.532e-09 Final line search alpha, max atom move = 1 2.532e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0249 | 1.0249 | 1.0249 | 0.0 | 80.60 Neigh | 0.10106 | 0.10106 | 0.10106 | 0.0 | 7.95 Comm | 0.049872 | 0.049872 | 0.049872 | 0.0 | 3.92 Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.03 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.09 Other | | 0.09421 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24689 ave 24689 max 24689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24689 Ave neighs/atom = 212.836 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663004 -513.94185 -513.94185 60.527091 64.591213 6.2371044 110.75295 -513.94185 0 663100 -513.942 -513.942 5.1616433 17.810023 -35.957533 33.632441 -513.942 0 663200 -513.942 -513.942 -2.7575177 -6.8186155 -1.4742134 0.020275919 -513.942 0 663300 -513.942 -513.942 -0.0067078067 0.39773456 -0.26322369 -0.15463429 -513.942 0 663400 -513.942 -513.942 -0.00065058544 -0.0010818096 0.0029105229 -0.0037804697 -513.942 0 663500 -513.942 -513.942 -2.0795798e-05 0.00096341224 -0.0009200497 -0.00010574994 -513.942 0 663600 -513.942 -513.942 -8.38992e-08 -7.4375035e-07 5.7742607e-08 4.3431014e-07 -513.942 0 Loop time of 1.0589 on 1 procs for 596 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.941853221 -513.942004141 -513.942004141 Force two-norm initial, final = 0.107354 7.14379e-10 Force max component initial, final = 0.0881059 5.91718e-10 Final line search alpha, max atom move = 1 5.91718e-10 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88733 | 0.88733 | 0.88733 | 0.0 | 83.80 Neigh | 0.035057 | 0.035057 | 0.035057 | 0.0 | 3.31 Comm | 0.024467 | 0.024467 | 0.024467 | 0.0 | 2.31 Output | 0.015926 | 0.015926 | 0.015926 | 0.0 | 1.50 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.09 Other | | 0.0952 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24677 ave 24677 max 24677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24677 Ave neighs/atom = 212.733 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663600 -513.95405 -513.95405 -106.51152 -79.203082 -47.623646 -192.70783 -513.95405 0 663700 -513.95439 -513.95439 20.214961 23.042427 3.7120377 33.890418 -513.95439 0 663800 -513.9544 -513.9544 -0.98301611 -3.2623614 -1.3842524 1.6975655 -513.9544 0 663900 -513.95441 -513.95441 3.286317 1.2299124 6.1954727 2.4335658 -513.95441 0 664000 -513.95441 -513.95441 -0.53201176 -1.1198032 -0.73369226 0.2574602 -513.95441 0 664100 -513.95441 -513.95441 -0.36358312 -0.5227053 -0.33455971 -0.23348436 -513.95441 0 664200 -513.95441 -513.95441 -0.16181662 0.21900194 -0.45311334 -0.25133845 -513.95441 0 664300 -513.95441 -513.95441 -0.209457 -0.17958447 -0.2131599 -0.23562662 -513.95441 0 664400 -513.95441 -513.95441 0.014956025 0.0050544501 0.013634751 0.026178874 -513.95441 0 664448 -513.95441 -513.95441 0.0023891135 0.0048440591 0.0041180475 -0.0017947662 -513.95441 0 Loop time of 1.84859 on 1 procs for 848 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.954047331 -513.95440602 -513.95440602 Force two-norm initial, final = 0.177423 5.51747e-06 Force max component initial, final = 0.15332 3.85331e-06 Final line search alpha, max atom move = 1 3.85331e-06 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5034 | 1.5034 | 1.5034 | 0.0 | 81.33 Neigh | 0.10504 | 0.10504 | 0.10504 | 0.0 | 5.68 Comm | 0.098306 | 0.098306 | 0.098306 | 0.0 | 5.32 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.02 Modify | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 0.08 Other | | 0.1399 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24681 ave 24681 max 24681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24681 Ave neighs/atom = 212.767 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664448 -513.98602 -513.98602 -263.13725 -203.53398 -99.121777 -486.75598 -513.98602 0 664500 -513.98774 -513.98774 51.390033 53.775553 76.936712 23.457834 -513.98774 0 664600 -513.98798 -513.98798 20.243836 8.9714942 26.017876 25.742138 -513.98798 0 664700 -513.98799 -513.98799 0.21038052 0.93192634 -0.66168894 0.36090414 -513.98799 0 664800 -513.98799 -513.98799 -0.55316675 -1.2477736 0.039716392 -0.45144301 -513.98799 0 664900 -513.98799 -513.98799 0.16156644 0.14361241 0.1694908 0.1715961 -513.98799 0 665000 -513.98799 -513.98799 -0.0021948679 -0.0020410473 -0.0032095192 -0.0013340373 -513.98799 0 665100 -513.98799 -513.98799 1.4164152e-05 -0.00012200126 8.0620875e-05 8.3872846e-05 -513.98799 0 665130 -513.98799 -513.98799 4.2384753e-06 7.1465302e-05 -2.8254994e-06 -5.5924376e-05 -513.98799 0 Loop time of 1.58064 on 1 procs for 682 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.986019415 -513.987987584 -513.987987584 Force two-norm initial, final = 0.443389 1.01524e-07 Force max component initial, final = 0.387189 5.68227e-08 Final line search alpha, max atom move = 1 5.68227e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3018 | 1.3018 | 1.3018 | 0.0 | 82.36 Neigh | 0.063249 | 0.063249 | 0.063249 | 0.0 | 4.00 Comm | 0.060568 | 0.060568 | 0.060568 | 0.0 | 3.83 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.03 Modify | 0.0012121 | 0.0012121 | 0.0012121 | 0.0 | 0.08 Other | | 0.1534 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24697 ave 24697 max 24697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24697 Ave neighs/atom = 212.905 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665130 -514.04281 -514.04281 -392.92221 -274.64097 -144.70466 -759.42099 -514.04281 0 665200 -514.04721 -514.04721 -25.186693 -6.5488394 -45.790805 -23.220435 -514.04721 0 665300 -514.04738 -514.04738 2.5199259 4.0245069 5.5018874 -1.9666167 -514.04738 0 665400 -514.04738 -514.04738 -0.41673122 -1.7581884 0.4750818 0.032912964 -514.04738 0 665500 -514.04738 -514.04738 0.1034999 -0.35618143 0.98776882 -0.32108768 -514.04738 0 665600 -514.04738 -514.04738 -0.16295098 -0.23419096 -0.095801936 -0.15886003 -514.04738 0 665659 -514.04738 -514.04738 -0.0077866932 -0.0092966978 -0.0038196761 -0.010243706 -514.04738 0 Loop time of 0.969874 on 1 procs for 529 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.042808909 -514.04738096 -514.04738096 Force two-norm initial, final = 0.678597 1.29729e-05 Force max component initial, final = 0.603778 8.14308e-06 Final line search alpha, max atom move = 1 8.14308e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77344 | 0.77344 | 0.77344 | 0.0 | 79.75 Neigh | 0.046474 | 0.046474 | 0.046474 | 0.0 | 4.79 Comm | 0.035802 | 0.035802 | 0.035802 | 0.0 | 3.69 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.08 Other | | 0.1132 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24715 ave 24715 max 24715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24715 Ave neighs/atom = 213.06 Neighbor list builds = 73 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665659 -514.13048 -514.13048 -488.81379 -279.19121 -179.59173 -1007.6584 -514.13048 0 665700 -514.13711 -514.13711 -19.039451 -12.665413 -33.245579 -11.207363 -514.13711 0 665800 -514.13804 -514.13804 -4.789913 -11.479276 -0.98933675 -1.9011265 -514.13804 0 665900 -514.13805 -514.13805 -0.4184517 -0.8409345 -0.40675868 -0.0076619254 -514.13805 0 666000 -514.13805 -514.13805 -0.27305143 -0.42520271 0.18063059 -0.57458216 -514.13805 0 666100 -514.13805 -514.13805 0.0035135906 0.003602773 0.0017500354 0.0051879633 -514.13805 0 666200 -514.13805 -514.13805 3.2568311e-06 3.375099e-06 8.6473683e-07 5.5306576e-06 -514.13805 0 666294 -514.13805 -514.13805 8.9075746e-09 5.7604935e-09 9.9474283e-09 1.1014802e-08 -514.13805 0 Loop time of 1.36559 on 1 procs for 635 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.130475479 -514.138046751 -514.138046751 Force two-norm initial, final = 0.87951 1.54996e-11 Force max component initial, final = 0.800546 8.7494e-12 Final line search alpha, max atom move = 1 8.7494e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1586 | 1.1586 | 1.1586 | 0.0 | 84.84 Neigh | 0.078356 | 0.078356 | 0.078356 | 0.0 | 5.74 Comm | 0.043538 | 0.043538 | 0.043538 | 0.0 | 3.19 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.02 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.08 Other | | 0.08367 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24727 ave 24727 max 24727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24727 Ave neighs/atom = 213.164 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666294 -514.2539 -514.2539 -556.67344 -233.29822 -199.72548 -1236.9966 -514.2539 0 666300 -514.25873 -514.25873 80.468226 111.29092 61.46853 68.645231 -514.25873 0 666400 -514.26429 -514.26429 -0.32644664 -0.48648914 3.5079076 -4.0007584 -514.26429 0 666500 -514.26431 -514.26431 -1.6612025 -4.4996281 3.9286703 -4.4126499 -514.26431 0 666600 -514.26432 -514.26432 -1.7277767 -5.7900381 6.9051751 -6.2984671 -514.26432 0 666700 -514.26432 -514.26432 -0.43176296 -0.65936895 -0.51015572 -0.12576422 -514.26432 0 666800 -514.26432 -514.26432 -0.46741415 -0.80215464 -0.48078459 -0.11930323 -514.26432 0 666900 -514.26432 -514.26432 -0.041070718 -0.048944425 -0.037513256 -0.036754473 -514.26432 0 666901 -514.26432 -514.26432 0.048947342 0.11055874 0.05612425 -0.019840966 -514.26432 0 Loop time of 0.811808 on 1 procs for 607 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 = -514.253898841 -514.264316945 -514.264316945 Force two-norm initial, final = 1.05795 0.000119244 Force max component initial, final = 0.98186 8.76728e-05 Final line search alpha, max atom move = 1 8.76728e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65906 | 0.65906 | 0.65906 | 0.0 | 81.18 Neigh | 0.062043 | 0.062043 | 0.062043 | 0.0 | 7.64 Comm | 0.027379 | 0.027379 | 0.027379 | 0.0 | 3.37 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.05 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.09 Other | | 0.06219 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24759 ave 24759 max 24759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24759 Ave neighs/atom = 213.44 Neighbor list builds = 111 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666901 -514.41511 -514.41511 -594.15492 -152.93434 -202.6248 -1426.9056 -514.41511 0 667000 -514.42705 -514.42705 21.272481 -30.083094 103.58238 -9.6818436 -514.42705 0 667100 -514.42749 -514.42749 -0.086280921 0.16719456 0.46739212 -0.89342945 -514.42749 0 667200 -514.42749 -514.42749 -0.98790675 0.3920084 -1.3754642 -1.9802644 -514.42749 0 667300 -514.42749 -514.42749 0.012440818 0.020276211 0.0067302513 0.01031599 -514.42749 0 667400 -514.42749 -514.42749 5.8852198e-05 0.00035723683 -1.5791529e-05 -0.0001648887 -514.42749 0 667420 -514.42749 -514.42749 -2.5414026e-05 -0.00028656645 0.00026583594 -5.5511568e-05 -514.42749 0 Loop time of 0.776372 on 1 procs for 519 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.41511293 -514.427493893 -514.427493893 Force two-norm initial, final = 1.20351 3.20676e-07 Force max component initial, final = 1.13149 2.2701e-07 Final line search alpha, max atom move = 1 2.2701e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61222 | 0.61222 | 0.61222 | 0.0 | 78.86 Neigh | 0.071189 | 0.071189 | 0.071189 | 0.0 | 9.17 Comm | 0.023222 | 0.023222 | 0.023222 | 0.0 | 2.99 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.03 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.10 Other | | 0.06877 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24775 ave 24775 max 24775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24775 Ave neighs/atom = 213.578 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667420 -514.61112 -514.61112 -593.59947 -51.924867 -184.70687 -1544.1667 -514.61112 0 667500 -514.62356 -514.62356 36.656962 39.221576 28.360773 42.388536 -514.62356 0 667600 -514.62399 -514.62399 -2.2439074 -1.1696043 -3.015025 -2.5470929 -514.62399 0 667700 -514.624 -514.624 -0.04708252 0.051402844 -0.21557635 0.022925949 -514.624 0 667800 -514.624 -514.624 0.0097994416 0.029680692 0.009644922 -0.0099272891 -514.624 0 667900 -514.624 -514.624 2.3930582e-06 2.1935613e-05 9.2653071e-06 -2.4021745e-05 -514.624 0 668000 -514.624 -514.624 6.9640803e-07 6.4199677e-06 1.0081928e-05 -1.4412672e-05 -514.624 0 668024 -514.624 -514.624 1.8072413e-06 1.9488931e-06 1.6441801e-06 1.8286506e-06 -514.624 0 Loop time of 1.35462 on 1 procs for 604 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.611116119 -514.623997601 -514.623997601 Force two-norm initial, final = 1.29244 2.57548e-09 Force max component initial, final = 1.22328 1.54238e-09 Final line search alpha, max atom move = 1 1.54238e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1061 | 1.1061 | 1.1061 | 0.0 | 81.66 Neigh | 0.11019 | 0.11019 | 0.11019 | 0.0 | 8.13 Comm | 0.032358 | 0.032358 | 0.032358 | 0.0 | 2.39 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.02 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.08 Other | | 0.1046 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24796 ave 24796 max 24796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24796 Ave neighs/atom = 213.759 Neighbor list builds = 130 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668024 -514.83309 -514.83309 -558.91157 40.96025 -146.53719 -1571.1578 -514.83309 0 668100 -514.84433 -514.84433 45.367257 28.311901 120.26866 -12.478792 -514.84433 0 668200 -514.84502 -514.84502 7.3600892 11.019508 9.1262862 1.9344737 -514.84502 0 668300 -514.84503 -514.84503 -2.5038035 2.7786244 -1.1705538 -9.1194812 -514.84503 0 668400 -514.84503 -514.84503 -0.15228514 1.1465423 0.4851679 -2.0885656 -514.84503 0 668500 -514.84504 -514.84504 1.4122379 1.7041231 1.9929893 0.53960134 -514.84504 0 668600 -514.84504 -514.84504 -0.013056701 -0.167274 0.096223283 0.031880612 -514.84504 0 668700 -514.84504 -514.84504 0.0018227593 -0.20271863 -0.1853401 0.39352701 -514.84504 0 668800 -514.84504 -514.84504 0.0061625152 0.0080658179 -0.0064620113 0.016883739 -514.84504 0 668900 -514.84504 -514.84504 0.0001759509 -0.00054215143 0.0012162529 -0.00014624872 -514.84504 0 668940 -514.84504 -514.84504 1.7587215e-05 1.6560303e-05 1.3541302e-05 2.2660039e-05 -514.84504 0 Loop time of 1.49195 on 1 procs for 916 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.833093218 -514.845035325 -514.845035325 Force two-norm initial, final = 1.31164 3.51953e-08 Force max component initial, final = 1.24356 1.79358e-08 Final line search alpha, max atom move = 1 1.79358e-08 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2167 | 1.2167 | 1.2167 | 0.0 | 81.55 Neigh | 0.10309 | 0.10309 | 0.10309 | 0.0 | 6.91 Comm | 0.049626 | 0.049626 | 0.049626 | 0.0 | 3.33 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.03 Modify | 0.0015478 | 0.0015478 | 0.0015478 | 0.0 | 0.10 Other | | 0.1205 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24804 ave 24804 max 24804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24804 Ave neighs/atom = 213.828 Neighbor list builds = 172 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668940 -515.06772 -515.06772 -494.61897 105.79975 -85.209781 -1504.4469 -515.06772 0 669000 -515.07749 -515.07749 47.406279 -71.722519 126.57886 87.362495 -515.07749 0 669100 -515.07769 -515.07769 -1.6023137 -1.1760395 -1.415693 -2.2152087 -515.07769 0 669200 -515.07769 -515.07769 -2.0791661 0.53956834 -2.9998448 -3.7772218 -515.07769 0 669300 -515.07769 -515.07769 -0.0043770362 0.034566153 0.011484066 -0.059181328 -515.07769 0 669400 -515.07769 -515.07769 -0.0010048271 -0.00051353005 -0.00072827807 -0.0017726733 -515.07769 0 669407 -515.07769 -515.07769 0.0001135636 0.00022819255 0.0002423997 -0.00012990145 -515.07769 0 Loop time of 1.03804 on 1 procs for 467 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.067724263 -515.077694456 -515.077694456 Force two-norm initial, final = 1.25627 4.75036e-07 Force max component initial, final = 1.18988 1.91627e-07 Final line search alpha, max atom move = 1 1.91627e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86091 | 0.86091 | 0.86091 | 0.0 | 82.94 Neigh | 0.063796 | 0.063796 | 0.063796 | 0.0 | 6.15 Comm | 0.023984 | 0.023984 | 0.023984 | 0.0 | 2.31 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.03 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.08 Other | | 0.08823 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24834 ave 24834 max 24834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24834 Ave neighs/atom = 214.086 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669407 -515.29941 -515.29941 -411.42967 125.08461 -2.1525058 -1357.2211 -515.29941 0 669500 -515.30693 -515.30693 40.100036 64.67233 23.614948 32.012829 -515.30693 0 669600 -515.30696 -515.30696 -0.52144654 8.8630296 -9.871509 -0.55586022 -515.30696 0 669700 -515.30696 -515.30696 -0.11929138 1.8134667 -1.9580205 -0.21332035 -515.30696 0 669800 -515.30696 -515.30696 0.16209276 0.14231192 0.15918806 0.18477829 -515.30696 0 669900 -515.30696 -515.30696 0.0096669448 0.0026101044 0.011686595 0.014704135 -515.30696 0 669931 -515.30696 -515.30696 0.1268763 0.11974355 0.19089762 0.069987729 -515.30696 0 Loop time of 1.33583 on 1 procs for 524 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.299414551 -515.306962506 -515.306962506 Force two-norm initial, final = 1.13515 0.000187676 Force max component initial, final = 1.07282 0.000150842 Final line search alpha, max atom move = 1 0.000150842 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1129 | 1.1129 | 1.1129 | 0.0 | 83.31 Neigh | 0.051517 | 0.051517 | 0.051517 | 0.0 | 3.86 Comm | 0.10151 | 0.10151 | 0.10151 | 0.0 | 7.60 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.08 Other | | 0.06855 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24834 ave 24834 max 24834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24834 Ave neighs/atom = 214.086 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669931 -515.5129 -515.5129 -323.49963 89.677832 96.090777 -1156.2675 -515.5129 0 670000 -515.51801 -515.51801 22.802788 37.509565 8.8293373 22.069463 -515.51801 0 670100 -515.5181 -515.5181 -0.18219977 0.15414911 -0.32779723 -0.3729512 -515.5181 0 670200 -515.5181 -515.5181 0.13827958 -0.45519797 0.079337546 0.79069917 -515.5181 0 670300 -515.5181 -515.5181 -0.00043823201 0.028969789 -0.028453585 -0.0018308998 -515.5181 0 670371 -515.5181 -515.5181 0.0001327778 3.750727e-05 6.1631467e-05 0.00029919467 -515.5181 0 Loop time of 0.974202 on 1 procs for 440 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.51290478 -515.518102985 -515.518102985 Force two-norm initial, final = 0.970708 2.92485e-07 Force max component initial, final = 0.913597 2.3644e-07 Final line search alpha, max atom move = 1 2.3644e-07 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86601 | 0.86601 | 0.86601 | 0.0 | 88.89 Neigh | 0.035424 | 0.035424 | 0.035424 | 0.0 | 3.64 Comm | 0.020705 | 0.020705 | 0.020705 | 0.0 | 2.13 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.08 Other | | 0.05108 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24855 ave 24855 max 24855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24855 Ave neighs/atom = 214.267 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670371 -515.69544 -515.69544 -242.00699 2.367017 199.58651 -927.9745 -515.69544 0 670400 -515.69844 -515.69844 0.95927538 -11.360097 12.098147 2.1397762 -515.69844 0 670500 -515.69866 -515.69866 0.22542911 25.097634 -15.136416 -9.2849299 -515.69866 0 670600 -515.69867 -515.69867 0.44453117 1.8312831 -2.352117 1.8544274 -515.69867 0 670700 -515.69867 -515.69867 0.0067425469 0.059018008 -0.090888601 0.052098234 -515.69867 0 670800 -515.69867 -515.69867 -0.066273746 -0.085228486 -0.040950006 -0.072642748 -515.69867 0 670900 -515.69867 -515.69867 4.464003e-05 -0.0021443919 0.0038698558 -0.0015915438 -515.69867 0 671000 -515.69867 -515.69867 7.1328696e-07 -2.4662912e-05 4.2221168e-05 -1.5418395e-05 -515.69867 0 671100 -515.69867 -515.69867 -4.8988056e-08 -1.5584008e-07 -3.1298602e-07 3.2186193e-07 -515.69867 0 671180 -515.69867 -515.69867 -5.9603561e-10 6.6996752e-10 -1.0529137e-09 -1.4051607e-09 -515.69867 0 Loop time of 1.70884 on 1 procs for 809 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.69544018 -515.698666089 -515.698666089 Force two-norm initial, final = 0.791781 2.46463e-12 Force max component initial, final = 0.733005 1.11011e-12 Final line search alpha, max atom move = 1 1.11011e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4277 | 1.4277 | 1.4277 | 0.0 | 83.55 Neigh | 0.099347 | 0.099347 | 0.099347 | 0.0 | 5.81 Comm | 0.037565 | 0.037565 | 0.037565 | 0.0 | 2.20 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.02 Modify | 0.0014036 | 0.0014036 | 0.0014036 | 0.0 | 0.08 Other | | 0.1425 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24871 ave 24871 max 24871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24871 Ave neighs/atom = 214.405 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671180 -515.83798 -515.83798 -170.88834 -122.85651 299.37376 -689.18227 -515.83798 0 671200 -515.83953 -515.83953 -27.869192 -58.311246 -27.433437 2.137107 -515.83953 0 671300 -515.83972 -515.83972 -8.2806731 -4.1261606 -9.0165187 -11.69934 -515.83972 0 671400 -515.83973 -515.83973 -0.24045579 -0.64878706 0.010071227 -0.082651534 -515.83973 0 671500 -515.83973 -515.83973 -0.091966481 -0.034278118 -0.30515414 0.063532812 -515.83973 0 671600 -515.83973 -515.83973 -0.013036442 -0.01124328 -0.0069641044 -0.020901942 -515.83973 0 671650 -515.83973 -515.83973 -0.002220281 -0.00067802006 -0.0045886225 -0.0013942003 -515.83973 0 Loop time of 0.718959 on 1 procs for 470 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.837978997 -515.839729703 -515.839729703 Force two-norm initial, final = 0.631326 3.92473e-06 Force max component initial, final = 0.544279 3.62294e-06 Final line search alpha, max atom move = 1 3.62294e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58617 | 0.58617 | 0.58617 | 0.0 | 81.53 Neigh | 0.050518 | 0.050518 | 0.050518 | 0.0 | 7.03 Comm | 0.024028 | 0.024028 | 0.024028 | 0.0 | 3.34 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.12 Other | | 0.05723 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24880 ave 24880 max 24880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24880 Ave neighs/atom = 214.483 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671650 -515.93572 -515.93572 -111.16291 -265.39812 387.14911 -455.23972 -515.93572 0 671700 -515.93647 -515.93647 -7.7875695 -31.999844 15.55631 -6.9191749 -515.93647 0 671800 -515.93651 -515.93651 -0.36448028 -0.42387637 -0.2804581 -0.38910637 -515.93651 0 671900 -515.93651 -515.93651 -0.050941618 -0.98439939 1.0898253 -0.25825078 -515.93651 0 672000 -515.93651 -515.93651 0.047431834 0.22137321 0.17778602 -0.25686372 -515.93651 0 672100 -515.93651 -515.93651 -0.0014488075 -0.0030739752 -0.0012858652 1.3417983e-05 -515.93651 0 672200 -515.93651 -515.93651 -1.1230193e-05 1.9197511e-05 -2.8968259e-05 -2.3919832e-05 -515.93651 0 672300 -515.93651 -515.93651 -8.7275027e-07 -4.0119976e-07 -1.1456361e-06 -1.0714149e-06 -515.93651 0 672374 -515.93651 -515.93651 -1.3423039e-07 -1.3324919e-07 -1.6085519e-07 -1.085868e-07 -515.93651 0 Loop time of 1.45203 on 1 procs for 724 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.935717857 -515.936507907 -515.936507907 Force two-norm initial, final = 0.53232 1.86723e-10 Force max component initial, final = 0.359481 1.26987e-10 Final line search alpha, max atom move = 1 1.26987e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2096 | 1.2096 | 1.2096 | 0.0 | 83.31 Neigh | 0.058838 | 0.058838 | 0.058838 | 0.0 | 4.05 Comm | 0.031985 | 0.031985 | 0.031985 | 0.0 | 2.20 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.02 Modify | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 0.09 Other | | 0.1499 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 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 : 672374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672374 -515.98816 -515.98816 -62.093291 -402.29608 455.89038 -239.87417 -515.98816 0 672400 -515.98843 -515.98843 -8.6984899 -2.1683042 -41.051741 17.124575 -515.98843 0 672500 -515.98844 -515.98844 -2.2080455 -4.1361097 -1.1571786 -1.3308482 -515.98844 0 672600 -515.98845 -515.98845 -1.9787041 -3.1213529 -1.9496847 -0.86507468 -515.98845 0 672700 -515.98845 -515.98845 -1.0362469 -1.4947556 -1.0794759 -0.53450924 -515.98845 0 672800 -515.98845 -515.98845 -0.17834348 -0.46593216 -0.11951557 0.050417303 -515.98845 0 672900 -515.98845 -515.98845 0.014477628 0.016523298 0.039785279 -0.012875693 -515.98845 0 673000 -515.98845 -515.98845 5.7647548e-06 -2.0024402e-05 -2.18744e-05 5.9193066e-05 -515.98845 0 673100 -515.98845 -515.98845 3.0660489e-06 2.4430468e-06 3.7289258e-06 3.0261741e-06 -515.98845 0 673155 -515.98845 -515.98845 -3.0248155e-09 1.1157375e-08 -7.7359726e-09 -1.2495849e-08 -515.98845 0 Loop time of 1.75037 on 1 procs for 781 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.988164897 -515.988447944 -515.988447944 Force two-norm initial, final = 0.520798 1.70877e-11 Force max component initial, final = 0.359969 9.86712e-12 Final line search alpha, max atom move = 1 9.86712e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5421 | 1.5421 | 1.5421 | 0.0 | 88.10 Neigh | 0.01673 | 0.01673 | 0.01673 | 0.0 | 0.96 Comm | 0.051219 | 0.051219 | 0.051219 | 0.0 | 2.93 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.02 Modify | 0.0015223 | 0.0015223 | 0.0015223 | 0.0 | 0.09 Other | | 0.1384 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 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 : 673155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673155 -515.99872 -515.99872 -20.884585 -512.16118 501.10695 -51.599522 -515.99872 0 673200 -515.99884 -515.99884 0.034386075 -2.0707008 3.1734569 -0.99959781 -515.99884 0 673300 -515.99884 -515.99884 -0.48574098 0.36211253 -0.92162009 -0.89771539 -515.99884 0 673400 -515.99884 -515.99884 -0.28119526 -0.43063935 0.15905704 -0.57200348 -515.99884 0 673500 -515.99884 -515.99884 -0.11924122 -0.4304143 -0.062747869 0.1354385 -515.99884 0 673600 -515.99884 -515.99884 0.00038931548 0.00015227628 0.0011037541 -8.8083934e-05 -515.99884 0 673700 -515.99884 -515.99884 8.8269639e-08 1.7600185e-07 -7.4245447e-07 8.3126153e-07 -515.99884 0 673736 -515.99884 -515.99884 1.5337867e-06 1.3739209e-05 -1.5835856e-06 -7.5542635e-06 -515.99884 0 Loop time of 0.900074 on 1 procs for 581 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.998722058 -515.998839382 -515.998839382 Force two-norm initial, final = 0.567553 1.25715e-08 Force max component initial, final = 0.404386 1.08506e-08 Final line search alpha, max atom move = 1 1.08506e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7887 | 0.7887 | 0.7887 | 0.0 | 87.63 Neigh | 0.002769 | 0.002769 | 0.002769 | 0.0 | 0.31 Comm | 0.022187 | 0.022187 | 0.022187 | 0.0 | 2.47 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.03 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.10 Other | | 0.08527 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24912 ave 24912 max 24912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24912 Ave neighs/atom = 214.759 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 : 673736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673736 -515.97389 -515.97389 15.974376 -578.47327 520.75888 105.63752 -515.97389 0 673800 -515.97406 -515.97406 -5.4556966 -7.2156935 -5.7309745 -3.4204219 -515.97406 0 673900 -515.97406 -515.97406 -0.25408512 0.43895647 -0.58967346 -0.61153837 -515.97406 0 674000 -515.97406 -515.97406 -0.029320667 0.021983018 -0.016570363 -0.093374656 -515.97406 0 674019 -515.97406 -515.97406 0.0053317891 0.0049625925 0.0067957023 0.0042370724 -515.97406 0 Loop time of 0.414616 on 1 procs for 283 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.973892307 -515.974058272 -515.974058272 Force two-norm initial, final = 0.621097 7.58156e-06 Force max component initial, final = 0.456738 5.36426e-06 Final line search alpha, max atom move = 1 5.36426e-06 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35368 | 0.35368 | 0.35368 | 0.0 | 85.30 Neigh | 0.008446 | 0.008446 | 0.008446 | 0.0 | 2.04 Comm | 0.012981 | 0.012981 | 0.012981 | 0.0 | 3.13 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.08 Other | | 0.03905 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 Neighbor list builds = 14 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674019 -515.9223 -515.9223 51.314792 -591.462 514.52014 230.88623 -515.9223 0 674100 -515.92261 -515.92261 5.0100858 3.928707 0.62320303 10.478347 -515.92261 0 674200 -515.92261 -515.92261 -0.039615218 -0.13843551 0.10637182 -0.086781968 -515.92261 0 674300 -515.92261 -515.92261 -0.065776321 -0.10651377 -0.048922315 -0.041892883 -515.92261 0 674362 -515.92261 -515.92261 -0.040079189 -0.05795085 -0.051716399 -0.010570319 -515.92261 0 Loop time of 1.02881 on 1 procs for 343 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.922298215 -515.922611713 -515.922611713 Force two-norm initial, final = 0.6488 6.44684e-05 Force max component initial, final = 0.466998 4.57709e-05 Final line search alpha, max atom move = 1 4.57709e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87166 | 0.87166 | 0.87166 | 0.0 | 84.72 Neigh | 0.027142 | 0.027142 | 0.027142 | 0.0 | 2.64 Comm | 0.018393 | 0.018393 | 0.018393 | 0.0 | 1.79 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.06 Other | | 0.1109 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24884 ave 24884 max 24884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24884 Ave neighs/atom = 214.517 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 : 674362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674362 -515.85365 -515.85365 87.368343 -548.19786 483.66064 326.64225 -515.85365 0 674400 -515.85411 -515.85411 25.023566 50.516394 39.009837 -14.455533 -515.85411 0 674500 -515.85412 -515.85412 -0.42095285 -0.45485552 -0.90797494 0.099971919 -515.85412 0 674600 -515.85413 -515.85413 -0.55039723 -0.32943911 -0.59523081 -0.72652178 -515.85413 0 674700 -515.85413 -515.85413 -0.027208094 -0.054083545 -0.034264566 0.0067238298 -515.85413 0 674800 -515.85413 -515.85413 -1.9482077e-05 -0.0002127214 -0.00016689812 0.00032117328 -515.85413 0 674900 -515.85413 -515.85413 1.088246e-07 -2.4531924e-07 4.7987717e-08 5.2380531e-07 -515.85413 0 675000 -515.85413 -515.85413 -4.2609568e-08 -4.2653372e-08 -4.7333007e-08 -3.7842326e-08 -515.85413 0 675062 -515.85413 -515.85413 -4.8798842e-09 -3.9789238e-09 -2.3849991e-09 -8.2757297e-09 -515.85413 0 Loop time of 1.34754 on 1 procs for 700 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.853653095 -515.854125173 -515.854125173 Force two-norm initial, final = 0.638861 8.79144e-12 Force max component initial, final = 0.432852 6.53406e-12 Final line search alpha, max atom move = 1 6.53406e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1261 | 1.1261 | 1.1261 | 0.0 | 83.57 Neigh | 0.055231 | 0.055231 | 0.055231 | 0.0 | 4.10 Comm | 0.058024 | 0.058024 | 0.058024 | 0.0 | 4.31 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.02 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.09 Other | | 0.1066 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 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 : 675062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675062 -515.7778 -515.7778 125.15844 -452.47901 431.15444 396.7999 -515.7778 0 675100 -515.77836 -515.77836 -11.403332 -12.564892 -7.7285056 -13.916597 -515.77836 0 675200 -515.77838 -515.77838 -2.3273212 -2.4342775 -2.0865194 -2.4611667 -515.77838 0 675300 -515.77838 -515.77838 -1.653909 -1.4808354 -2.9755916 -0.5053 -515.77838 0 675400 -515.77838 -515.77838 -2.8171696 -1.204086 -4.4018946 -2.8455282 -515.77838 0 675500 -515.77839 -515.77839 -0.12236103 0.17888705 -0.5360664 -0.0099037306 -515.77839 0 675600 -515.77839 -515.77839 -0.055365663 0.11325227 -0.18981033 -0.089538929 -515.77839 0 675700 -515.77839 -515.77839 0.22545084 0.33662224 0.067755304 0.27197498 -515.77839 0 675800 -515.77839 -515.77839 -0.13237792 -0.051400458 -0.14060779 -0.20512552 -515.77839 0 675900 -515.77839 -515.77839 9.8740172e-05 -0.0021760804 0.00067026521 0.0018020357 -515.77839 0 675921 -515.77839 -515.77839 2.2028264e-05 5.4808361e-05 -0.00020876531 0.00022004174 -515.77839 0 Loop time of 1.32576 on 1 procs for 859 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.77779792 -515.778385213 -515.778385213 Force two-norm initial, final = 0.593922 2.44107e-07 Force max component initial, final = 0.357293 1.73743e-07 Final line search alpha, max atom move = 1 1.73743e-07 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.107 | 1.107 | 1.107 | 0.0 | 83.50 Neigh | 0.070472 | 0.070472 | 0.070472 | 0.0 | 5.32 Comm | 0.038777 | 0.038777 | 0.038777 | 0.0 | 2.92 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.03 Modify | 0.0016069 | 0.0016069 | 0.0016069 | 0.0 | 0.12 Other | | 0.1075 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24897 ave 24897 max 24897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24897 Ave neighs/atom = 214.629 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 : 675921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675921 -515.70379 -515.70379 159.14514 -320.28147 360.73349 436.98339 -515.70379 0 676000 -515.70441 -515.70441 -27.877576 -34.73967 -30.089566 -18.803492 -515.70441 0 676100 -515.70441 -515.70441 -0.0608037 -0.39063323 0.29743948 -0.089217341 -515.70441 0 676200 -515.70441 -515.70441 -0.0037360002 0.045163977 -0.014447413 -0.041924565 -515.70441 0 676300 -515.70441 -515.70441 0.031871277 0.040336087 0.068878933 -0.013601188 -515.70441 0 676400 -515.70441 -515.70441 -3.2482266e-05 2.1845534e-05 -4.2740855e-05 -7.6551478e-05 -515.70441 0 676500 -515.70441 -515.70441 1.8286171e-06 2.6658543e-06 1.9085626e-06 9.1143434e-07 -515.70441 0 676550 -515.70441 -515.70441 -5.7837852e-09 -3.483399e-09 -7.7264824e-09 -6.1414743e-09 -515.70441 0 Loop time of 1.06361 on 1 procs for 629 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.703790688 -515.704412985 -515.704412985 Force two-norm initial, final = 0.524997 1.0153e-11 Force max component initial, final = 0.345086 6.10158e-12 Final line search alpha, max atom move = 1 6.10158e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88777 | 0.88777 | 0.88777 | 0.0 | 83.47 Neigh | 0.028356 | 0.028356 | 0.028356 | 0.0 | 2.67 Comm | 0.026349 | 0.026349 | 0.026349 | 0.0 | 2.48 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.02 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.08 Other | | 0.12 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 676550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676550 -515.63909 -515.63909 176.84369 -184.28017 276.56512 438.24613 -515.63909 0 676600 -515.63962 -515.63962 2.5556257 -1.5342681 -0.69899301 9.9001383 -515.63962 0 676700 -515.63965 -515.63965 2.796611 4.1747631 2.6698019 1.545268 -515.63965 0 676800 -515.63965 -515.63965 0.14305232 -0.11447567 0.38474575 0.1588869 -515.63965 0 676812 -515.63965 -515.63965 -0.0029153083 -0.03358184 -0.029858119 0.054694034 -515.63965 0 Loop time of 0.368584 on 1 procs for 262 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.639091536 -515.639646614 -515.639646614 Force two-norm initial, final = 0.445171 9.0906e-05 Force max component initial, final = 0.34612 4.31953e-05 Final line search alpha, max atom move = 1 4.31953e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3055 | 0.3055 | 0.3055 | 0.0 | 82.88 Neigh | 0.018944 | 0.018944 | 0.018944 | 0.0 | 5.14 Comm | 0.012202 | 0.012202 | 0.012202 | 0.0 | 3.31 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.11 Other | | 0.0314 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24879 ave 24879 max 24879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24879 Ave neighs/atom = 214.474 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676812 -515.5892 -515.5892 165.86786 -82.508001 182.10782 398.00376 -515.5892 0 676900 -515.5896 -515.5896 -15.89754 -20.992112 -3.9704873 -22.730022 -515.5896 0 677000 -515.5896 -515.5896 0.19653333 0.42204805 0.1408157 0.026736241 -515.5896 0 677091 -515.5896 -515.5896 0.00061654523 0.002276204 0.0030480039 -0.0034745722 -515.5896 0 Loop time of 0.670387 on 1 procs for 279 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.589203068 -515.589601039 -515.589601039 Force two-norm initial, final = 0.360149 1.06055e-05 Force max component initial, final = 0.314376 2.74444e-06 Final line search alpha, max atom move = 1 2.74444e-06 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56847 | 0.56847 | 0.56847 | 0.0 | 84.80 Neigh | 0.029524 | 0.029524 | 0.029524 | 0.0 | 4.40 Comm | 0.01783 | 0.01783 | 0.01783 | 0.0 | 2.66 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.10 Other | | 0.05378 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677091 -515.55768 -515.55768 124.5404 -28.258337 81.072881 320.80665 -515.55768 0 677100 -515.55781 -515.55781 10.405773 -3.7295474 -25.499909 60.446774 -515.55781 0 677200 -515.55788 -515.55788 -0.39689731 3.3831408 -1.3168631 -3.2569696 -515.55788 0 677300 -515.55788 -515.55788 0.2739326 -0.22360206 0.62707563 0.41832423 -515.55788 0 677400 -515.55788 -515.55788 0.10041435 0.14738105 0.055920692 0.097941309 -515.55788 0 677500 -515.55788 -515.55788 0.035268946 0.043547062 0.0069905723 0.055269204 -515.55788 0 677600 -515.55788 -515.55788 0.00038650957 -0.00030289057 0.001459214 3.2052178e-06 -515.55788 0 677647 -515.55788 -515.55788 -2.2848676e-05 0.00011163736 -0.00013443888 -4.5744501e-05 -515.55788 0 Loop time of 0.967322 on 1 procs for 556 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.557675911 -515.557883687 -515.557883687 Force two-norm initial, final = 0.266805 1.43151e-07 Force max component initial, final = 0.253429 1.06214e-07 Final line search alpha, max atom move = 1 1.06214e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84756 | 0.84756 | 0.84756 | 0.0 | 87.62 Neigh | 0.015869 | 0.015869 | 0.015869 | 0.0 | 1.64 Comm | 0.027426 | 0.027426 | 0.027426 | 0.0 | 2.84 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.03 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.11 Other | | 0.07514 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24858 ave 24858 max 24858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24858 Ave neighs/atom = 214.293 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677647 -515.54615 -515.54615 63.428688 -4.6361597 -21.723156 216.64538 -515.54615 0 677700 -515.54622 -515.54622 -1.1302302 1.0768 -3.5721608 -0.8953297 -515.54622 0 677800 -515.54622 -515.54622 3.1199901 4.1532463 4.4392088 0.76751518 -515.54622 0 677900 -515.54622 -515.54622 -0.17739592 -1.0627949 0.025059166 0.50554795 -515.54622 0 678000 -515.54622 -515.54622 0.055667073 -0.3883644 -0.76664864 1.3220143 -515.54622 0 678100 -515.54622 -515.54622 0.0003598983 0.0019377427 0.0010741344 -0.0019321822 -515.54622 0 678129 -515.54622 -515.54622 -0.00096827767 -0.0012804593 -0.00083639106 -0.00078798261 -515.54622 0 Loop time of 0.92275 on 1 procs for 482 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.546154911 -515.546223514 -515.546223514 Force two-norm initial, final = 0.173394 1.87986e-06 Force max component initial, final = 0.17116 1.01167e-06 Final line search alpha, max atom move = 1 1.01167e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75789 | 0.75789 | 0.75789 | 0.0 | 82.13 Neigh | 0.049416 | 0.049416 | 0.049416 | 0.0 | 5.36 Comm | 0.021229 | 0.021229 | 0.021229 | 0.0 | 2.30 Output | 0.023654 | 0.023654 | 0.023654 | 0.0 | 2.56 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.09 Other | | 0.06972 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24866 ave 24866 max 24866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24866 Ave neighs/atom = 214.362 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678129 -515.55449 -515.55449 -2.651707 15.511943 -121.81563 98.348563 -515.55449 0 678200 -515.55453 -515.55453 -0.22192935 -0.13924853 -0.35214569 -0.17439383 -515.55453 0 678300 -515.55453 -515.55453 -0.19980515 -0.055464255 -0.55973303 0.015781826 -515.55453 0 678400 -515.55453 -515.55453 -0.31076306 0.084294583 -0.59443604 -0.42214772 -515.55453 0 678500 -515.55453 -515.55453 -0.11355778 -0.11442972 -0.12694479 -0.099298834 -515.55453 0 678600 -515.55453 -515.55453 1.8861089e-05 -0.0025517768 -0.002456874 0.0050652341 -515.55453 0 678700 -515.55453 -515.55453 -1.3974644e-05 -1.2110972e-05 -1.2108539e-05 -1.770442e-05 -515.55453 0 678800 -515.55453 -515.55453 3.6871787e-08 2.0264864e-08 6.2483732e-08 2.7866767e-08 -515.55453 0 678877 -515.55453 -515.55453 2.7230104e-09 1.0267814e-08 1.7695346e-09 -3.8683174e-09 -515.55453 0 Loop time of 0.881301 on 1 procs for 748 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 = -515.554491238 -515.554528499 -515.554528499 Force two-norm initial, final = 0.128412 1.09481e-11 Force max component initial, final = 0.0962444 8.11233e-12 Final line search alpha, max atom move = 1 8.11233e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77476 | 0.77476 | 0.77476 | 0.0 | 87.91 Neigh | 0.0054924 | 0.0054924 | 0.0054924 | 0.0 | 0.62 Comm | 0.025479 | 0.025479 | 0.025479 | 0.0 | 2.89 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.04 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.10 Other | | 0.07429 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24882 ave 24882 max 24882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24882 Ave neighs/atom = 214.5 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 : 678877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678877 -515.58097 -515.58097 -57.204687 62.571692 -215.50397 -18.681779 -515.58097 0 678900 -515.58108 -515.58108 -1.286801 -1.4953297 -1.542886 -0.82218743 -515.58108 0 679000 -515.58108 -515.58108 1.4313122 0.6559199 2.9181832 0.71983363 -515.58108 0 679100 -515.58108 -515.58108 0.1739238 0.17452973 0.28660785 0.060633819 -515.58108 0 679200 -515.58108 -515.58108 0.11511886 0.088225366 0.25633731 0.00079388997 -515.58108 0 679300 -515.58108 -515.58108 -0.030234364 -0.023507611 -0.039220223 -0.027975257 -515.58108 0 679400 -515.58108 -515.58108 -5.5972034e-07 1.0972024e-06 -2.6531297e-05 2.3754934e-05 -515.58108 0 679500 -515.58108 -515.58108 -2.1872453e-08 1.7647104e-07 -2.2424769e-07 -1.7840711e-08 -515.58108 0 679507 -515.58108 -515.58108 4.2006697e-08 5.4226331e-08 8.7775812e-08 -1.5982053e-08 -515.58108 0 Loop time of 0.969197 on 1 procs for 630 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.580965067 -515.581079157 -515.581079157 Force two-norm initial, final = 0.187664 8.35443e-11 Force max component initial, final = 0.170266 6.93523e-11 Final line search alpha, max atom move = 1 6.93523e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83201 | 0.83201 | 0.83201 | 0.0 | 85.85 Neigh | 0.007277 | 0.007277 | 0.007277 | 0.0 | 0.75 Comm | 0.033413 | 0.033413 | 0.033413 | 0.0 | 3.45 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.04 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.12 Other | | 0.09491 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24902 ave 24902 max 24902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24902 Ave neighs/atom = 214.672 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679507 -515.62246 -515.62246 -89.125753 152.67126 -300.30498 -119.74354 -515.62246 0 679600 -515.62271 -515.62271 -0.014890768 -4.9460701 2.2241385 2.6772593 -515.62271 0 679700 -515.62271 -515.62271 0.15624682 0.43878768 0.45735914 -0.42740638 -515.62271 0 679800 -515.62271 -515.62271 0.046684257 -0.0067179271 0.085187742 0.061582956 -515.62271 0 679900 -515.62271 -515.62271 -0.00055924402 -0.0005760548 -0.00050285703 -0.00059882024 -515.62271 0 679942 -515.62271 -515.62271 3.1620516e-07 -5.941067e-06 -4.9044003e-06 1.1794083e-05 -515.62271 0 Loop time of 0.677543 on 1 procs for 435 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.622463388 -515.622709489 -515.622709489 Force two-norm initial, final = 0.29385 2.57984e-08 Force max component initial, final = 0.237255 9.31765e-09 Final line search alpha, max atom move = 1 9.31765e-09 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6047 | 0.6047 | 0.6047 | 0.0 | 89.25 Neigh | 0.0090008 | 0.0090008 | 0.0090008 | 0.0 | 1.33 Comm | 0.016834 | 0.016834 | 0.016834 | 0.0 | 2.48 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.09 Other | | 0.04621 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24902 ave 24902 max 24902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24902 Ave neighs/atom = 214.672 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 : 679942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679942 -515.67433 -515.67433 -99.217593 269.96539 -374.75887 -192.8593 -515.67433 0 680000 -515.67469 -515.67469 3.4803744 3.6127967 4.0864585 2.7418679 -515.67469 0 680100 -515.6747 -515.6747 -0.18265627 0.028154057 -0.89095307 0.31483021 -515.6747 0 680200 -515.6747 -515.6747 -0.053419092 -0.076542705 -0.011660292 -0.07205428 -515.6747 0 680300 -515.6747 -515.6747 -0.044280373 -0.06701464 -0.05655399 -0.0092724874 -515.6747 0 680400 -515.6747 -515.6747 -0.00011690336 -0.00011771724 -0.00012619578 -0.00010679706 -515.6747 0 680500 -515.6747 -515.6747 -2.4558412e-08 -2.1292914e-07 -4.3677154e-08 1.8293106e-07 -515.6747 0 680520 -515.6747 -515.6747 7.3502025e-08 7.4624112e-08 7.1527245e-08 7.4354719e-08 -515.6747 0 Loop time of 0.984494 on 1 procs for 578 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.674331321 -515.674695795 -515.674695795 Force two-norm initial, final = 0.406041 1.365e-10 Force max component initial, final = 0.296057 5.89397e-11 Final line search alpha, max atom move = 1 5.89397e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85536 | 0.85536 | 0.85536 | 0.0 | 86.88 Neigh | 0.012526 | 0.012526 | 0.012526 | 0.0 | 1.27 Comm | 0.025867 | 0.025867 | 0.025867 | 0.0 | 2.63 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.03 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.09 Other | | 0.08953 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680520 -515.73011 -515.73011 -93.734419 384.63441 -436.32954 -229.50812 -515.73011 0 680600 -515.73052 -515.73052 -5.7753851 -2.969497 -15.3831 1.0264416 -515.73052 0 680700 -515.73053 -515.73053 0.073838291 -0.020998344 0.15822218 0.084291035 -515.73053 0 680800 -515.73053 -515.73053 0.0049883393 0.0091611456 0.0036502479 0.0021536245 -515.73053 0 680900 -515.73053 -515.73053 -6.7346048e-05 -0.00068070104 -0.00060971917 0.0010883821 -515.73053 0 681000 -515.73053 -515.73053 6.3113492e-11 -2.0244154e-06 1.9127234e-06 1.118814e-07 -515.73053 0 681025 -515.73053 -515.73053 -5.3468629e-09 3.5705101e-08 -4.5914194e-08 -5.8314952e-09 -515.73053 0 Loop time of 0.679416 on 1 procs for 505 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.73011143 -515.730525243 -515.730525243 Force two-norm initial, final = 0.502516 5.43586e-11 Force max component initial, final = 0.344669 3.62726e-11 Final line search alpha, max atom move = 1 3.62726e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56911 | 0.56911 | 0.56911 | 0.0 | 83.76 Neigh | 0.038275 | 0.038275 | 0.038275 | 0.0 | 5.63 Comm | 0.018877 | 0.018877 | 0.018877 | 0.0 | 2.78 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.03 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.08 Other | | 0.05241 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24903 ave 24903 max 24903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24903 Ave neighs/atom = 214.681 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681025 -515.78168 -515.78168 -74.877876 478.80139 -481.15648 -222.27854 -515.78168 0 681100 -515.78204 -515.78204 9.8075147 22.577458 -4.4643681 11.309454 -515.78204 0 681200 -515.78205 -515.78205 0.82646229 0.43447156 1.2364748 0.8084405 -515.78205 0 681300 -515.78205 -515.78205 0.0080048247 -0.0044061787 0.02937064 -0.00094998708 -515.78205 0 681400 -515.78205 -515.78205 0.00051352363 0.0064978844 -0.0058968109 0.0009394974 -515.78205 0 681500 -515.78205 -515.78205 1.4598683e-07 3.3215592e-07 4.460185e-07 -3.4021392e-07 -515.78205 0 681597 -515.78205 -515.78205 -4.63177e-08 -3.6780186e-08 -4.5048991e-08 -5.7123924e-08 -515.78205 0 Loop time of 0.81498 on 1 procs for 572 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.781679883 -515.78204784 -515.78204784 Force two-norm initial, final = 0.569861 6.46162e-11 Force max component initial, final = 0.380049 4.51214e-11 Final line search alpha, max atom move = 1 4.51214e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71282 | 0.71282 | 0.71282 | 0.0 | 87.47 Neigh | 0.015096 | 0.015096 | 0.015096 | 0.0 | 1.85 Comm | 0.023418 | 0.023418 | 0.023418 | 0.0 | 2.87 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.03 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.11 Other | | 0.06242 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24887 ave 24887 max 24887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24887 Ave neighs/atom = 214.543 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 : 681597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681597 -515.81986 -515.81986 -45.087569 538.26886 -505.34845 -168.18312 -515.81986 0 681600 -515.81998 -515.81998 -7.2121015 -10.30014 133.26019 -144.59635 -515.81998 0 681700 -515.82011 -515.82011 4.8751221 -2.573798 11.323057 5.8761067 -515.82011 0 681800 -515.82011 -515.82011 1.8950105 1.5619192 2.1986155 1.9244967 -515.82011 0 681900 -515.82011 -515.82011 0.90789334 0.53137598 1.3130247 0.87927931 -515.82011 0 682000 -515.82011 -515.82011 0.11502375 0.16415429 0.22971848 -0.048801519 -515.82011 0 682100 -515.82011 -515.82011 0.11044385 0.17991922 0.11061938 0.040792944 -515.82011 0 682200 -515.82011 -515.82011 0.087790429 0.063766765 0.051243973 0.14836055 -515.82011 0 682211 -515.82011 -515.82011 -0.055597046 -0.073822854 -0.069084184 -0.023884099 -515.82011 0 Loop time of 0.831385 on 1 procs for 614 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.819858257 -515.820108223 -515.820108223 Force two-norm initial, final = 0.600687 0.000108746 Force max component initial, final = 0.425132 5.82878e-05 Final line search alpha, max atom move = 1 5.82878e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72809 | 0.72809 | 0.72809 | 0.0 | 87.58 Neigh | 0.016081 | 0.016081 | 0.016081 | 0.0 | 1.93 Comm | 0.02269 | 0.02269 | 0.02269 | 0.0 | 2.73 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.03 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.10 Other | | 0.06339 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 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 : 682211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682211 -515.83533 -515.83533 -8.0236927 551.49275 -505.98392 -69.579912 -515.83533 0 682300 -515.83546 -515.83546 0.0073043747 -1.6405204 -1.8462791 3.5087127 -515.83546 0 682400 -515.83546 -515.83546 -0.26709651 0.76193121 -1.5222976 -0.040923121 -515.83546 0 682500 -515.83546 -515.83546 -0.17968242 0.10879865 -1.1320076 0.48416167 -515.83546 0 682600 -515.83546 -515.83546 -0.0067039611 0.13503461 -0.087798911 -0.067347583 -515.83546 0 682700 -515.83546 -515.83546 -0.0020569906 -0.0066434895 0.0047561903 -0.0042836725 -515.83546 0 682800 -515.83546 -515.83546 -6.2102458e-07 2.1228463e-05 -1.506321e-05 -8.0283269e-06 -515.83546 0 682900 -515.83546 -515.83546 -2.0462573e-07 -2.8768148e-07 -1.9640439e-07 -1.2979132e-07 -515.83546 0 682950 -515.83546 -515.83546 -8.940338e-09 -6.992329e-09 -8.455649e-09 -1.1373036e-08 -515.83546 0 Loop time of 1.28008 on 1 procs for 739 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.835327846 -515.835462466 -515.835462466 Force two-norm initial, final = 0.594059 1.74015e-11 Force max component initial, final = 0.435558 8.98237e-12 Final line search alpha, max atom move = 1 8.98237e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0706 | 1.0706 | 1.0706 | 0.0 | 83.63 Neigh | 0.011387 | 0.011387 | 0.011387 | 0.0 | 0.89 Comm | 0.038945 | 0.038945 | 0.038945 | 0.0 | 3.04 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.02 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.08 Other | | 0.1579 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24941 ave 24941 max 24941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24941 Ave neighs/atom = 215.009 Neighbor list builds = 24 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682950 -515.81973 -515.81973 32.846518 513.31857 -481.49684 66.717828 -515.81973 0 683000 -515.81986 -515.81986 0.37569237 0.72561579 2.5623712 -2.1609098 -515.81986 0 683100 -515.81986 -515.81986 -0.85388738 -0.55501992 -0.58795603 -1.4186862 -515.81986 0 683200 -515.81986 -515.81986 -0.26090594 0.028769162 0.22676421 -1.0382512 -515.81986 0 683300 -515.81986 -515.81986 -0.21452572 -0.079228504 -0.10420224 -0.46014643 -515.81986 0 683322 -515.81986 -515.81986 -0.0066953611 -0.0021825217 -0.0060712745 -0.011832287 -515.81986 0 Loop time of 0.6414 on 1 procs for 372 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.819726445 -515.819858948 -515.819858948 Force two-norm initial, final = 0.559176 3.14899e-05 Force max component initial, final = 0.405403 9.34478e-06 Final line search alpha, max atom move = 1 9.34478e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54155 | 0.54155 | 0.54155 | 0.0 | 84.43 Neigh | 0.024804 | 0.024804 | 0.024804 | 0.0 | 3.87 Comm | 0.015242 | 0.015242 | 0.015242 | 0.0 | 2.38 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.09 Other | | 0.05902 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 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 : 683322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683322 -515.76677 -515.76677 74.659181 426.28179 -432.85448 230.55023 -515.76677 0 683400 -515.76713 -515.76713 0.22539391 1.1453992 0.16573654 -0.63495401 -515.76713 0 683500 -515.76713 -515.76713 0.62981776 0.317435 1.9732178 -0.40119957 -515.76713 0 683600 -515.76713 -515.76713 -0.83420634 -0.84983603 -1.6787978 0.026014776 -515.76713 0 683700 -515.76713 -515.76713 0.00069696271 0.094102762 0.072276433 -0.16428831 -515.76713 0 683755 -515.76713 -515.76713 -0.13678538 -0.13753951 -0.17066818 -0.10214844 -515.76713 0 Loop time of 0.69844 on 1 procs for 433 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.766767138 -515.76713087 -515.76713087 Force two-norm initial, final = 0.519869 0.000193119 Force max component initial, final = 0.341864 0.000134829 Final line search alpha, max atom move = 1 0.000134829 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5946 | 0.5946 | 0.5946 | 0.0 | 85.13 Neigh | 0.026038 | 0.026038 | 0.026038 | 0.0 | 3.73 Comm | 0.021422 | 0.021422 | 0.021422 | 0.0 | 3.07 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.03 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.11 Other | | 0.05544 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24921 ave 24921 max 24921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24921 Ave neighs/atom = 214.836 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683755 -515.6732 -515.6732 116.22084 301.54756 -363.21148 410.32644 -515.6732 0 683800 -515.67408 -515.67408 40.296216 39.979814 69.125793 11.783041 -515.67408 0 683900 -515.67413 -515.67413 -0.046183765 -0.66494747 -1.059996 1.5863922 -515.67413 0 684000 -515.67413 -515.67413 1.2264813 0.0024871186 1.3870192 2.2899376 -515.67413 0 684100 -515.67413 -515.67413 0.44717236 -0.20445357 0.63933482 0.90663582 -515.67413 0 684200 -515.67413 -515.67413 0.0022945589 -0.0017769949 0.0068752959 0.0017853758 -515.67413 0 684220 -515.67413 -515.67413 0.00094464584 0.0010089188 0.0013676657 0.00045735301 -515.67413 0 Loop time of 1.17978 on 1 procs for 465 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.673204338 -515.674131781 -515.674131781 Force two-norm initial, final = 0.513786 1.46208e-06 Force max component initial, final = 0.324092 1.08053e-06 Final line search alpha, max atom move = 1 1.08053e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96728 | 0.96728 | 0.96728 | 0.0 | 81.99 Neigh | 0.064407 | 0.064407 | 0.064407 | 0.0 | 5.46 Comm | 0.034132 | 0.034132 | 0.034132 | 0.0 | 2.89 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.07 Other | | 0.1129 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24898 ave 24898 max 24898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24898 Ave neighs/atom = 214.638 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684220 -515.53949 -515.53949 158.62047 157.84454 -277.26249 595.27937 -515.53949 0 684300 -515.54135 -515.54135 11.773418 9.9290711 14.371552 11.019631 -515.54135 0 684400 -515.54136 -515.54136 0.60335542 3.3047719 1.3135233 -2.808229 -515.54136 0 684500 -515.54137 -515.54137 -1.1747823 -2.2727023 -0.61903336 -0.6326113 -515.54137 0 684600 -515.54137 -515.54137 -0.0095551079 -0.038073193 0.044345965 -0.034938096 -515.54137 0 684700 -515.54137 -515.54137 -0.0012054924 -0.0029476373 -0.00031975055 -0.00034908945 -515.54137 0 684800 -515.54137 -515.54137 -0.0004158969 -0.00053820645 -0.00022896703 -0.00048051722 -515.54137 0 684900 -515.54137 -515.54137 -0.00015062836 -0.00014454893 -0.00011710175 -0.00019023442 -515.54137 0 684968 -515.54137 -515.54137 -1.0891485e-07 8.8922129e-07 8.4402237e-07 -2.0599882e-06 -515.54137 0 Loop time of 1.16823 on 1 procs for 748 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.539487029 -515.541365908 -515.541365908 Force two-norm initial, final = 0.569981 3.77319e-09 Force max component initial, final = 0.470227 1.62709e-09 Final line search alpha, max atom move = 1 1.62709e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0027 | 1.0027 | 1.0027 | 0.0 | 85.83 Neigh | 0.032283 | 0.032283 | 0.032283 | 0.0 | 2.76 Comm | 0.033388 | 0.033388 | 0.033388 | 0.0 | 2.86 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.03 Modify | 0.0013337 | 0.0013337 | 0.0013337 | 0.0 | 0.11 Other | | 0.09809 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24901 ave 24901 max 24901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24901 Ave neighs/atom = 214.664 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684968 -515.37001 -515.37001 204.07985 17.715461 -182.22258 776.74669 -515.37001 0 685000 -515.37302 -515.37302 40.248898 36.394695 85.828898 -1.4768979 -515.37302 0 685100 -515.37322 -515.37322 0.7127988 0.50793215 0.83128693 0.79917734 -515.37322 0 685200 -515.37322 -515.37322 -0.21116451 -0.15337014 -0.16720041 -0.31292298 -515.37322 0 685300 -515.37322 -515.37322 -0.018557988 0.017547525 0.0030055915 -0.07622708 -515.37322 0 685371 -515.37322 -515.37322 -0.041092379 0.016011002 -0.095612023 -0.043676115 -515.37322 0 Loop time of 1.14229 on 1 procs for 403 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.370005962 -515.373222829 -515.373222829 Force two-norm initial, final = 0.681157 8.43071e-05 Force max component initial, final = 0.613674 7.55579e-05 Final line search alpha, max atom move = 1 7.55579e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87851 | 0.87851 | 0.87851 | 0.0 | 76.91 Neigh | 0.072717 | 0.072717 | 0.072717 | 0.0 | 6.37 Comm | 0.039634 | 0.039634 | 0.039634 | 0.0 | 3.47 Output | 0.0041249 | 0.0041249 | 0.0041249 | 0.0 | 0.36 Modify | 0.0051484 | 0.0051484 | 0.0051484 | 0.0 | 0.45 Other | | 0.1422 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24865 ave 24865 max 24865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24865 Ave neighs/atom = 214.353 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 : 685371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685371 -515.17293 -515.17293 256.69477 -94.516973 -86.551445 951.15273 -515.17293 0 685400 -515.17739 -515.17739 -32.838876 -18.259929 -44.733062 -35.523637 -515.17739 0 685500 -515.17782 -515.17782 -11.588647 -12.818629 -10.50551 -11.441802 -515.17782 0 685600 -515.17782 -515.17782 -4.1642984 -3.6054246 -5.5012414 -3.3862292 -515.17782 0 685700 -515.17782 -515.17782 -1.3418423 -2.9545413 0.99564544 -2.066631 -515.17782 0 685800 -515.17782 -515.17782 -0.4782598 -0.48397481 0.63103134 -1.5818359 -515.17782 0 685900 -515.17782 -515.17782 0.46887521 0.16769416 0.65259644 0.58633502 -515.17782 0 686000 -515.17782 -515.17782 -0.019384521 -0.19981133 0.11483154 0.026826228 -515.17782 0 686100 -515.17782 -515.17782 0.10505912 0.12688014 0.11215648 0.076140739 -515.17782 0 686200 -515.17782 -515.17782 -0.0088040323 -0.0069813857 -0.013689533 -0.0057411786 -515.17782 0 686287 -515.17782 -515.17782 -0.00031615605 -0.00016136167 -0.00058143335 -0.00020567313 -515.17782 0 Loop time of 2.10903 on 1 procs for 916 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.172925034 -515.177823235 -515.177823235 Force two-norm initial, final = 0.818948 6.6829e-07 Force max component initial, final = 0.751638 4.59594e-07 Final line search alpha, max atom move = 1 4.59594e-07 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7849 | 1.7849 | 1.7849 | 0.0 | 84.63 Neigh | 0.060673 | 0.060673 | 0.060673 | 0.0 | 2.88 Comm | 0.078485 | 0.078485 | 0.078485 | 0.0 | 3.72 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.02 Modify | 0.0016806 | 0.0016806 | 0.0016806 | 0.0 | 0.08 Other | | 0.1829 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 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 : 686287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686287 -514.95968 -514.95968 318.8155 -158.41478 0.41469569 1114.4466 -514.95968 0 686300 -514.96504 -514.96504 56.3548 457.85444 -519.0685 230.27845 -514.96504 0 686400 -514.96649 -514.96649 -1.8629725 47.7231 -26.606846 -26.705172 -514.96649 0 686500 -514.9665 -514.9665 -2.5989338 -5.9159059 -10.023351 8.1424559 -514.9665 0 686600 -514.9665 -514.9665 -0.15104135 0.1698701 -0.61366817 -0.0093259937 -514.9665 0 686700 -514.9665 -514.9665 0.019302385 0.018124122 0.056859852 -0.017076819 -514.9665 0 686759 -514.9665 -514.9665 -0.0010141803 0.019314081 -0.0064719357 -0.015884686 -514.9665 0 Loop time of 0.854481 on 1 procs for 472 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.959680236 -514.966503362 -514.966503362 Force two-norm initial, final = 0.956299 2.08994e-05 Force max component initial, final = 0.880961 1.52772e-05 Final line search alpha, max atom move = 1 1.52772e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65246 | 0.65246 | 0.65246 | 0.0 | 76.36 Neigh | 0.089094 | 0.089094 | 0.089094 | 0.0 | 10.43 Comm | 0.028787 | 0.028787 | 0.028787 | 0.0 | 3.37 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.03 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.12 Other | | 0.08289 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686759 -514.74394 -514.74394 386.61378 -162.99586 71.67229 1251.1649 -514.74394 0 686800 -514.75215 -514.75215 -63.671785 -10.885179 -57.772383 -122.35779 -514.75215 0 686900 -514.75269 -514.75269 1.0167462 6.6719039 -5.8151995 2.1935341 -514.75269 0 687000 -514.7527 -514.7527 -0.3969554 0.88078646 -1.7821554 -0.28949723 -514.7527 0 687100 -514.7527 -514.7527 0.79817881 0.81007052 1.4072539 0.17721205 -514.7527 0 687200 -514.7527 -514.7527 -0.0055524047 0.014094503 0.038401037 -0.069152754 -514.7527 0 687300 -514.7527 -514.7527 0.01858084 0.01721027 -0.0073142471 0.045846496 -514.7527 0 687400 -514.7527 -514.7527 0.0015372239 0.0030686938 0.0030256615 -0.0014826835 -514.7527 0 687500 -514.7527 -514.7527 0.0013249012 0.0042617631 -0.00028597046 -1.0889583e-06 -514.7527 0 687600 -514.7527 -514.7527 1.6590427e-07 -6.4512637e-09 2.4732902e-07 2.5683503e-07 -514.7527 0 687643 -514.7527 -514.7527 1.0034803e-07 8.2873543e-08 1.1668396e-07 1.014866e-07 -514.7527 0 Loop time of 1.65596 on 1 procs for 884 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.743938919 -514.752697255 -514.752697255 Force two-norm initial, final = 1.0685 1.41708e-10 Force max component initial, final = 0.989466 9.23163e-11 Final line search alpha, max atom move = 1 9.23163e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3851 | 1.3851 | 1.3851 | 0.0 | 83.64 Neigh | 0.06343 | 0.06343 | 0.06343 | 0.0 | 3.83 Comm | 0.059264 | 0.059264 | 0.059264 | 0.0 | 3.58 Output | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.03 Modify | 0.0014882 | 0.0014882 | 0.0014882 | 0.0 | 0.09 Other | | 0.1462 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24780 ave 24780 max 24780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24780 Ave neighs/atom = 213.621 Neighbor list builds = 79 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687643 -514.7244 -514.7244 68.458839 23.021883 -41.479258 223.83389 -514.7244 0 687700 -514.7246 -514.7246 2.7794096 1.7693992 4.6461722 1.9226573 -514.7246 0 687800 -514.7246 -514.7246 -1.3650508 -3.0608868 1.2665684 -2.3008339 -514.7246 0 687900 -514.7246 -514.7246 -0.42815829 -0.18971305 0.1944236 -1.2891854 -514.7246 0 688000 -514.7246 -514.7246 -0.011205117 -0.017232578 -0.010469289 -0.0059134832 -514.7246 0 688085 -514.7246 -514.7246 -0.00018019637 0.0030161538 -0.010569418 0.0070126748 -514.7246 0 Loop time of 1.10078 on 1 procs for 442 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.724397133 -514.724599686 -514.724599686 Force two-norm initial, final = 0.187753 1.06878e-05 Force max component initial, final = 0.177117 8.3643e-06 Final line search alpha, max atom move = 1 8.3643e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93583 | 0.93583 | 0.93583 | 0.0 | 85.02 Neigh | 0.016796 | 0.016796 | 0.016796 | 0.0 | 1.53 Comm | 0.034264 | 0.034264 | 0.034264 | 0.0 | 3.11 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.06 Other | | 0.1129 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24776 ave 24776 max 24776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24776 Ave neighs/atom = 213.586 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 : 688085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688085 -514.51001 -514.51001 470.1536 -91.998924 134.55468 1367.9051 -514.51001 0 688100 -514.51865 -514.51865 -57.334386 -38.34247 -78.040957 -55.619732 -514.51865 0 688200 -514.5209 -514.5209 8.8054818 -13.270362 13.62704 26.059767 -514.5209 0 688300 -514.52093 -514.52093 -1.7062742 -1.9102106 -1.557109 -1.651503 -514.52093 0 688400 -514.52093 -514.52093 0.8655521 1.1415978 -3.255775 4.7108336 -514.52093 0 688500 -514.52093 -514.52093 0.26262949 0.78655774 0.022562974 -0.02123224 -514.52093 0 688600 -514.52093 -514.52093 -0.0018048959 -0.21789428 0.02414407 0.18833553 -514.52093 0 688700 -514.52093 -514.52093 -0.12001075 -0.12485848 0.091887951 -0.32706172 -514.52093 0 688800 -514.52093 -514.52093 -0.010674912 0.12637657 0.10342203 -0.26182333 -514.52093 0 688900 -514.52093 -514.52093 0.0028398424 0.0016893709 0.0012802195 0.0055499367 -514.52093 0 688988 -514.52093 -514.52093 4.0441785e-05 3.8748634e-05 3.9395123e-05 4.3181599e-05 -514.52093 0 Loop time of 1.45889 on 1 procs for 903 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.510013609 -514.520932167 -514.520932167 Force two-norm initial, final = 1.16007 5.56255e-08 Force max component initial, final = 1.08251 3.41736e-08 Final line search alpha, max atom move = 1 3.41736e-08 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2028 | 1.2028 | 1.2028 | 0.0 | 82.44 Neigh | 0.068184 | 0.068184 | 0.068184 | 0.0 | 4.67 Comm | 0.044378 | 0.044378 | 0.044378 | 0.0 | 3.04 Output | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.03 Modify | 0.0016997 | 0.0016997 | 0.0016997 | 0.0 | 0.12 Other | | 0.1414 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24756 ave 24756 max 24756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24756 Ave neighs/atom = 213.414 Neighbor list builds = 95 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688988 -514.33005 -514.33005 510.82769 -3.3822885 166.38877 1369.4766 -514.33005 0 689000 -514.33779 -514.33779 -184.18266 -354.42789 -594.18987 396.06977 -514.33779 0 689100 -514.3415 -514.3415 -7.9903735 -27.651365 -10.109785 13.790029 -514.3415 0 689200 -514.34158 -514.34158 0.41174831 1.3581767 1.8478481 -1.9707799 -514.34158 0 689300 -514.34158 -514.34158 -0.039139713 -0.58666972 0.1881404 0.28111018 -514.34158 0 689400 -514.34158 -514.34158 -0.025435599 -0.053223296 -0.088674613 0.065591111 -514.34158 0 689462 -514.34158 -514.34158 -5.4298133e-05 -0.00050942738 -0.0035564716 0.0039030046 -514.34158 0 Loop time of 0.932588 on 1 procs for 474 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.330047691 -514.341579854 -514.341579854 Force two-norm initial, final = 1.15823 4.21491e-06 Force max component initial, final = 1.08457 3.09131e-06 Final line search alpha, max atom move = 1 3.09131e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70773 | 0.70773 | 0.70773 | 0.0 | 75.89 Neigh | 0.13233 | 0.13233 | 0.13233 | 0.0 | 14.19 Comm | 0.023602 | 0.023602 | 0.023602 | 0.0 | 2.53 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.04 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.08 Other | | 0.06787 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24732 ave 24732 max 24732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24732 Ave neighs/atom = 213.207 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689462 -514.18321 -514.18321 527.742 107.62687 179.72699 1295.8721 -514.18321 0 689500 -514.19282 -514.19282 -37.342393 -40.573221 -49.343392 -22.110566 -514.19282 0 689600 -514.19421 -514.19421 6.6769757 9.4828232 5.4266345 5.1214693 -514.19421 0 689700 -514.19422 -514.19422 -1.2372616 -3.2975187 -2.3461591 1.931893 -514.19422 0 689800 -514.19422 -514.19422 0.67131243 1.9606255 1.2835275 -1.2302157 -514.19422 0 689900 -514.19422 -514.19422 -0.16154537 -0.1734193 -0.14209662 -0.1691202 -514.19422 0 690000 -514.19422 -514.19422 0.015486301 0.068900661 -0.05493923 0.032497471 -514.19422 0 690100 -514.19422 -514.19422 0.00571609 -0.034426261 0.049472258 0.0021022731 -514.19422 0 690200 -514.19422 -514.19422 0.0024586534 0.0014170163 0.0033108188 0.002648125 -514.19422 0 690237 -514.19422 -514.19422 -0.001351864 -0.0069849505 0.0036508406 -0.00072148222 -514.19422 0 Loop time of 1.43387 on 1 procs for 775 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.183207256 -514.194221998 -514.194221998 Force two-norm initial, final = 1.09876 6.30357e-06 Force max component initial, final = 1.02718 5.54193e-06 Final line search alpha, max atom move = 1 5.54193e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.157 | 1.157 | 1.157 | 0.0 | 80.69 Neigh | 0.068271 | 0.068271 | 0.068271 | 0.0 | 4.76 Comm | 0.083726 | 0.083726 | 0.083726 | 0.0 | 5.84 Output | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.03 Modify | 0.0014038 | 0.0014038 | 0.0014038 | 0.0 | 0.10 Other | | 0.123 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24728 ave 24728 max 24728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24728 Ave neighs/atom = 213.172 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690237 -514.07275 -514.07275 515.16284 214.77551 176.88359 1153.8294 -514.07275 0 690300 -514.08163 -514.08163 81.665929 65.868719 31.147712 147.98135 -514.08163 0 690400 -514.08209 -514.08209 -2.6320906 -5.7115015 2.8078703 -4.9926407 -514.08209 0 690500 -514.08209 -514.08209 2.0678193 2.1567972 2.8227707 1.2238899 -514.08209 0 690600 -514.0821 -514.0821 0.31899283 1.046285 -1.3099018 1.2205952 -514.0821 0 690700 -514.0821 -514.0821 0.13245587 -0.68829263 0.92679758 0.15886266 -514.0821 0 690800 -514.0821 -514.0821 0.39132895 0.80566304 0.44279987 -0.074476057 -514.0821 0 690900 -514.0821 -514.0821 0.15252318 0.15600455 0.010198447 0.29136654 -514.0821 0 691000 -514.0821 -514.0821 -0.0017164734 -0.01239712 -0.0094045577 0.016652258 -514.0821 0 691100 -514.0821 -514.0821 -8.5916148e-06 0.0010185604 -0.0018351412 0.00079080598 -514.0821 0 691108 -514.0821 -514.0821 -5.3863272e-06 -6.1126995e-05 -2.4463599e-05 6.9431612e-05 -514.0821 0 Loop time of 1.84472 on 1 procs for 871 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.072745365 -514.082098446 -514.082098446 Force two-norm initial, final = 0.989832 1.33484e-07 Force max component initial, final = 0.915458 5.50972e-08 Final line search alpha, max atom move = 1 5.50972e-08 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5277 | 1.5277 | 1.5277 | 0.0 | 82.81 Neigh | 0.076869 | 0.076869 | 0.076869 | 0.0 | 4.17 Comm | 0.083842 | 0.083842 | 0.083842 | 0.0 | 4.54 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.02 Modify | 0.0014367 | 0.0014367 | 0.0014367 | 0.0 | 0.08 Other | | 0.1545 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24728 ave 24728 max 24728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24728 Ave neighs/atom = 213.172 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691108 -513.9972 -513.9972 463.92671 284.24096 156.36743 951.17174 -513.9972 0 691200 -514.00394 -514.00394 97.35282 172.00908 90.274436 29.774942 -514.00394 0 691300 -514.00398 -514.00398 -9.9920499 -5.3548571 -15.134386 -9.4869063 -514.00398 0 691400 -514.00398 -514.00398 -4.5673422 -2.5992089 -7.6170864 -3.4857313 -514.00398 0 691500 -514.00398 -514.00398 -1.4493436 -1.1736803 1.0195984 -4.1939491 -514.00398 0 691600 -514.00398 -514.00398 -0.053419917 0.3157681 -0.21303312 -0.26299473 -514.00398 0 691700 -514.00398 -514.00398 9.4769422e-05 0.00016217938 7.2442932e-05 4.9685953e-05 -514.00398 0 691758 -514.00398 -514.00398 7.7946926e-06 0.00011344664 -0.00011781829 2.7755728e-05 -514.00398 0 Loop time of 1.1856 on 1 procs for 650 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.997200724 -514.003980403 -514.003980403 Force two-norm initial, final = 0.834599 1.35695e-07 Force max component initial, final = 0.755397 9.36453e-08 Final line search alpha, max atom move = 1 9.36453e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0074 | 1.0074 | 1.0074 | 0.0 | 84.97 Neigh | 0.06151 | 0.06151 | 0.06151 | 0.0 | 5.19 Comm | 0.029767 | 0.029767 | 0.029767 | 0.0 | 2.51 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.02 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.08 Other | | 0.08567 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24698 ave 24698 max 24698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24698 Ave neighs/atom = 212.914 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691758 -513.95136 -513.95136 365.86368 280.68954 117.77809 699.12339 -513.95136 0 691800 -513.9545 -513.9545 -58.893859 -45.56314 -42.036488 -89.08195 -513.9545 0 691900 -513.9552 -513.9552 -24.886407 -43.053868 -1.5636302 -30.041723 -513.9552 0 692000 -513.95522 -513.95522 -0.91429654 -10.277714 3.3456269 4.1891974 -513.95522 0 692100 -513.95522 -513.95522 0.019611616 -0.3842121 0.19334985 0.2496971 -513.95522 0 692191 -513.95522 -513.95522 -0.022687595 -0.0039171235 -0.057790897 -0.0063547639 -513.95522 0 Loop time of 1.06994 on 1 procs for 433 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.951357964 -513.955219703 -513.955219703 Force two-norm initial, final = 0.630759 4.64295e-05 Force max component initial, final = 0.555719 4.59676e-05 Final line search alpha, max atom move = 1 4.59676e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79596 | 0.79596 | 0.79596 | 0.0 | 74.39 Neigh | 0.14092 | 0.14092 | 0.14092 | 0.0 | 13.17 Comm | 0.046899 | 0.046899 | 0.046899 | 0.0 | 4.38 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.03 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.09 Other | | 0.08482 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24678 ave 24678 max 24678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24678 Ave neighs/atom = 212.741 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692191 -513.9286 -513.9286 225.33304 198.98913 65.921991 411.08799 -513.9286 0 692200 -513.92931 -513.92931 -162.97595 -283.62567 62.97768 -268.27986 -513.92931 0 692300 -513.92998 -513.92998 -2.4745184 -6.047532 1.0744873 -2.4505103 -513.92998 0 692400 -513.93 -513.93 -0.21293454 1.1079734 0.94112914 -2.6879062 -513.93 0 692500 -513.93 -513.93 -0.45967988 1.4310767 -1.8010805 -1.0090358 -513.93 0 692600 -513.93001 -513.93001 -0.0025006571 0.0018560917 -0.0001842253 -0.0091738377 -513.93001 0 692700 -513.93001 -513.93001 -0.001990714 -0.0015582039 -0.0015886807 -0.0028252574 -513.93001 0 692706 -513.93001 -513.93001 -0.0030050137 -0.0029125634 -0.0024304975 -0.0036719802 -513.93001 0 Loop time of 1.27801 on 1 procs for 515 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.928595944 -513.930005555 -513.930005555 Force two-norm initial, final = 0.380841 5.11088e-06 Force max component initial, final = 0.326994 2.92107e-06 Final line search alpha, max atom move = 1 2.92107e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0597 | 1.0597 | 1.0597 | 0.0 | 82.92 Neigh | 0.047572 | 0.047572 | 0.047572 | 0.0 | 3.72 Comm | 0.072806 | 0.072806 | 0.072806 | 0.0 | 5.70 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.03 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.07 Other | | 0.09667 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24661 ave 24661 max 24661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24661 Ave neighs/atom = 212.595 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692706 -513.92383 -513.92383 59.364577 64.566844 7.5437819 105.98311 -513.92383 0 692800 -513.92397 -513.92397 -3.0312407 -0.74285208 -18.090383 9.7395135 -513.92397 0 692900 -513.92397 -513.92397 0.55327581 1.0510166 1.621607 -1.0127962 -513.92397 0 693000 -513.92397 -513.92397 -0.205855 -0.0369458 -1.1455753 0.56495612 -513.92397 0 693100 -513.92397 -513.92397 -1.3947916 -3.0706864 -3.1329476 2.0192593 -513.92397 0 693200 -513.92397 -513.92397 -0.063023211 -0.019437624 -0.11851849 -0.051113514 -513.92397 0 693300 -513.92397 -513.92397 -0.0025977824 -0.0011488968 -0.0028585198 -0.0037859307 -513.92397 0 693400 -513.92397 -513.92397 3.3367404e-05 -0.00060898878 8.1500835e-05 0.00062759015 -513.92397 0 693500 -513.92397 -513.92397 6.0739307e-07 7.2135757e-07 1.4669656e-06 -3.6614394e-07 -513.92397 0 693600 -513.92397 -513.92397 -6.9120121e-09 -1.3099614e-08 -1.1202853e-08 3.5664304e-09 -513.92397 0 693603 -513.92397 -513.92397 -1.1136603e-08 -1.8813434e-08 -1.1115996e-08 -3.4803798e-09 -513.92397 0 Loop time of 1.81628 on 1 procs for 897 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.923825852 -513.923972743 -513.923972743 Force two-norm initial, final = 0.104062 2.04316e-11 Force max component initial, final = 0.0843389 1.49726e-11 Final line search alpha, max atom move = 1 1.49726e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5515 | 1.5515 | 1.5515 | 0.0 | 85.42 Neigh | 0.02483 | 0.02483 | 0.02483 | 0.0 | 1.37 Comm | 0.072801 | 0.072801 | 0.072801 | 0.0 | 4.01 Output | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.03 Modify | 0.0016537 | 0.0016537 | 0.0016537 | 0.0 | 0.09 Other | | 0.165 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24657 ave 24657 max 24657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24657 Ave neighs/atom = 212.56 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 : 693603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693603 -513.93548 -513.93548 -113.26105 -86.590252 -52.35873 -200.83416 -513.93548 0 693700 -513.93585 -513.93585 24.28768 44.101923 50.346089 -21.584974 -513.93585 0 693800 -513.93586 -513.93586 0.017554579 5.2650815 1.6556712 -6.868089 -513.93586 0 693900 -513.93586 -513.93586 0.20048278 0.55220794 -1.170789 1.2200294 -513.93586 0 694000 -513.93586 -513.93586 -4.3831284 -3.0250581 -7.9348959 -2.1894311 -513.93586 0 694100 -513.93586 -513.93586 -0.29673006 0.88097885 -0.40177208 -1.3693969 -513.93586 0 694200 -513.93586 -513.93586 0.0022735368 0.0051620321 7.1834948e-05 0.0015867434 -513.93586 0 694300 -513.93586 -513.93586 0.00013328293 0.00036099881 0.00030317476 -0.00026432477 -513.93586 0 694400 -513.93586 -513.93586 -2.6385549e-07 2.3058983e-06 -5.9605304e-06 2.8630656e-06 -513.93586 0 694491 -513.93586 -513.93586 3.6403295e-09 2.0487461e-09 5.3420656e-09 3.5301768e-09 -513.93586 0 Loop time of 1.84766 on 1 procs for 888 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.935475853 -513.93586466 -513.93586466 Force two-norm initial, final = 0.186318 9.56535e-12 Force max component initial, final = 0.159837 4.25071e-12 Final line search alpha, max atom move = 1 4.25071e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5204 | 1.5204 | 1.5204 | 0.0 | 82.29 Neigh | 0.06123 | 0.06123 | 0.06123 | 0.0 | 3.31 Comm | 0.064279 | 0.064279 | 0.064279 | 0.0 | 3.48 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.02 Modify | 0.0015299 | 0.0015299 | 0.0015299 | 0.0 | 0.08 Other | | 0.1999 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24677 ave 24677 max 24677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24677 Ave neighs/atom = 212.733 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694491 -513.96588 -513.96588 -275.21882 -217.42824 -109.81739 -498.41083 -513.96588 0 694500 -513.96696 -513.96696 -93.229363 -90.231401 -134.15378 -55.302913 -513.96696 0 694600 -513.96794 -513.96794 0.48175345 18.622231 -0.82771775 -16.349253 -513.96794 0 694700 -513.96796 -513.96796 -4.9148812 -2.7421111 -7.2928597 -4.7096728 -513.96796 0 694800 -513.96797 -513.96797 -2.1070416 -2.5926994 -2.0673117 -1.6611136 -513.96797 0 694900 -513.96797 -513.96797 -2.2583426 0.05483494 -2.65583 -4.1740328 -513.96797 0 695000 -513.96797 -513.96797 -0.057377561 0.10842007 0.0057025911 -0.28625534 -513.96797 0 695100 -513.96797 -513.96797 -0.053544312 0.028996924 0.022598599 -0.21222846 -513.96797 0 695200 -513.96797 -513.96797 0.23477249 0.38693013 0.2636578 0.053729544 -513.96797 0 695300 -513.96797 -513.96797 -3.673825e-05 -0.00021887792 -5.5538058e-05 0.00016420123 -513.96797 0 695342 -513.96797 -513.96797 -9.4808272e-05 -0.00015103255 -0.00013042485 -2.9674165e-06 -513.96797 0 Loop time of 2.04293 on 1 procs for 851 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.965880065 -513.96796719 -513.96796719 Force two-norm initial, final = 0.45763 2.09084e-07 Force max component initial, final = 0.396583 1.20122e-07 Final line search alpha, max atom move = 1 1.20122e-07 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6074 | 1.6074 | 1.6074 | 0.0 | 78.68 Neigh | 0.16629 | 0.16629 | 0.16629 | 0.0 | 8.14 Comm | 0.06766 | 0.06766 | 0.06766 | 0.0 | 3.31 Output | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.02 Modify | 0.0016348 | 0.0016348 | 0.0016348 | 0.0 | 0.08 Other | | 0.1994 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24675 ave 24675 max 24675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24675 Ave neighs/atom = 212.716 Neighbor list builds = 95 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695342 -514.02052 -514.02052 -410.05177 -294.18215 -160.44728 -775.52586 -514.02052 0 695400 -514.02462 -514.02462 -77.363119 -109.73642 -2.9107938 -119.44214 -514.02462 0 695500 -514.02535 -514.02535 -3.3482052 -0.19771796 -2.0719205 -7.7749772 -514.02535 0 695600 -514.02536 -514.02536 0.36439352 1.8486062 -3.4973468 2.7419211 -514.02536 0 695700 -514.02536 -514.02536 -0.89842846 -0.83759947 -1.4077456 -0.44994025 -514.02536 0 695800 -514.02536 -514.02536 -0.27501052 1.046416 0.94339665 -2.8148442 -514.02536 0 695900 -514.02536 -514.02536 -0.00056860898 0.0021575627 0.0042706847 -0.0081340743 -514.02536 0 696000 -514.02536 -514.02536 0.0066423805 0.0035755476 0.021250441 -0.0048988468 -514.02536 0 696100 -514.02536 -514.02536 1.219017e-05 -0.00063184758 0.00032259594 0.00034582215 -514.02536 0 696200 -514.02536 -514.02536 -2.2482327e-07 -1.9115899e-07 -1.6070348e-07 -3.2260734e-07 -514.02536 0 696249 -514.02536 -514.02536 -4.6368802e-09 -8.7555766e-09 5.7616968e-09 -1.0916761e-08 -514.02536 0 Loop time of 2.05484 on 1 procs for 907 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.020519041 -514.025361756 -514.025361756 Force two-norm initial, final = 0.697985 1.53099e-11 Force max component initial, final = 0.61676 8.68056e-12 Final line search alpha, max atom move = 1 8.68056e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7338 | 1.7338 | 1.7338 | 0.0 | 84.38 Neigh | 0.10289 | 0.10289 | 0.10289 | 0.0 | 5.01 Comm | 0.086782 | 0.086782 | 0.086782 | 0.0 | 4.22 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.02 Modify | 0.0015502 | 0.0015502 | 0.0015502 | 0.0 | 0.08 Other | | 0.1294 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24717 ave 24717 max 24717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24717 Ave neighs/atom = 213.078 Neighbor list builds = 117 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696249 -514.10609 -514.10609 -509.7737 -303.28532 -198.36413 -1027.6717 -514.10609 0 696300 -514.11336 -514.11336 -44.433991 73.891799 -195.27215 -11.921617 -514.11336 0 696400 -514.1141 -514.1141 0.65988272 -33.706309 19.980164 15.705793 -514.1141 0 696500 -514.11411 -514.11411 0.1963556 -1.5287024 -1.3342899 3.4520591 -514.11411 0 696600 -514.11411 -514.11411 0.3919396 0.64096103 0.58350649 -0.048648726 -514.11411 0 696700 -514.11412 -514.11412 -0.029579564 0.021804362 -0.1044672 -0.0060758492 -514.11412 0 696800 -514.11412 -514.11412 0.00085036885 0.0079286094 0.0050114235 -0.010388926 -514.11412 0 696866 -514.11412 -514.11412 0.00014846703 0.00063373298 -9.1370188e-05 -9.6961699e-05 -514.11412 0 Loop time of 1.62591 on 1 procs for 617 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.106093919 -514.114115216 -514.114115216 Force two-norm initial, final = 0.902497 1.15123e-06 Force max component initial, final = 0.816652 5.03171e-07 Final line search alpha, max atom move = 1 5.03171e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4341 | 1.4341 | 1.4341 | 0.0 | 88.20 Neigh | 0.059923 | 0.059923 | 0.059923 | 0.0 | 3.69 Comm | 0.030699 | 0.030699 | 0.030699 | 0.0 | 1.89 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.06 Other | | 0.09996 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24739 ave 24739 max 24739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24739 Ave neighs/atom = 213.267 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696866 -514.22811 -514.22811 -577.69668 -255.32599 -217.9536 -1259.8104 -514.22811 0 696900 -514.23705 -514.23705 -22.457776 36.552037 -97.352074 -6.5732911 -514.23705 0 697000 -514.2391 -514.2391 4.3901092 5.6624303 5.3794499 2.1284475 -514.2391 0 697100 -514.23912 -514.23912 -0.41316902 -2.3215915 1.6340246 -0.55194018 -514.23912 0 697200 -514.23912 -514.23912 0.048030995 -0.15240892 0.023070367 0.27343154 -514.23912 0 697300 -514.23912 -514.23912 0.026647248 0.018813439 0.029406845 0.03172146 -514.23912 0 697400 -514.23912 -514.23912 0.00024467442 0.00028008661 0.00023580084 0.0002181358 -514.23912 0 697500 -514.23912 -514.23912 1.3946412e-06 6.2327746e-06 4.9644318e-06 -7.0132828e-06 -514.23912 0 697600 -514.23912 -514.23912 1.4487979e-08 8.2739105e-08 7.6228714e-08 -1.1550388e-07 -514.23912 0 697664 -514.23912 -514.23912 -8.9027472e-09 -8.472513e-09 -1.0863589e-08 -7.3721397e-09 -514.23912 0 Loop time of 1.35032 on 1 procs for 798 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.228105623 -514.239120095 -514.239120095 Force two-norm initial, final = 1.08156 1.68988e-11 Force max component initial, final = 1.00018 8.61692e-12 Final line search alpha, max atom move = 1 8.61692e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1497 | 1.1497 | 1.1497 | 0.0 | 85.15 Neigh | 0.058473 | 0.058473 | 0.058473 | 0.0 | 4.33 Comm | 0.036808 | 0.036808 | 0.036808 | 0.0 | 2.73 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.03 Modify | 0.0012751 | 0.0012751 | 0.0012751 | 0.0 | 0.09 Other | | 0.1037 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24763 ave 24763 max 24763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24763 Ave neighs/atom = 213.474 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697664 -514.38899 -514.38899 -614.33769 -170.5175 -218.31498 -1454.1806 -514.38899 0 697700 -514.40047 -514.40047 256.25535 98.877177 238.86894 431.01992 -514.40047 0 697800 -514.40202 -514.40202 -11.603255 7.9290795 -0.26239275 -42.47645 -514.40202 0 697900 -514.40207 -514.40207 3.9846035 10.185627 -4.1685291 5.9367126 -514.40207 0 698000 -514.40208 -514.40208 -2.3915257 -4.9604062 5.2364026 -7.4505735 -514.40208 0 698100 -514.40208 -514.40208 -0.048428124 0.046797804 -0.60544612 0.41336394 -514.40208 0 698200 -514.40208 -514.40208 -0.059109305 -0.13895876 0.05729473 -0.095663886 -514.40208 0 698300 -514.40208 -514.40208 -0.059297702 -0.21609162 0.027860428 0.010338089 -514.40208 0 698400 -514.40208 -514.40208 0.007153551 0.072588738 -0.042217735 -0.0089103494 -514.40208 0 698452 -514.40208 -514.40208 -0.00022270866 0.00017001406 0.00073510459 -0.0015732446 -514.40208 0 Loop time of 1.8154 on 1 procs for 788 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.388991736 -514.402075863 -514.402075863 Force two-norm initial, final = 1.22883 1.63735e-06 Force max component initial, final = 1.1533 1.24757e-06 Final line search alpha, max atom move = 1 1.24757e-06 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5375 | 1.5375 | 1.5375 | 0.0 | 84.69 Neigh | 0.12498 | 0.12498 | 0.12498 | 0.0 | 6.88 Comm | 0.042807 | 0.042807 | 0.042807 | 0.0 | 2.36 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.02 Modify | 0.0015192 | 0.0015192 | 0.0015192 | 0.0 | 0.08 Other | | 0.1083 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 178 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698452 -514.58612 -514.58612 -616.0461 -70.654905 -198.99925 -1578.4841 -514.58612 0 698500 -514.59841 -514.59841 206.15342 316.19252 -19.806648 322.0744 -514.59841 0 698600 -514.59976 -514.59976 7.136587 3.3983798 17.174625 0.83675591 -514.59976 0 698700 -514.59977 -514.59977 -0.27639745 -3.7040926 4.5963003 -1.7214001 -514.59977 0 698800 -514.59977 -514.59977 0.15208806 -0.23705147 0.43350832 0.25980734 -514.59977 0 698900 -514.59977 -514.59977 0.034149499 -0.18230954 0.31516716 -0.030409125 -514.59977 0 698911 -514.59977 -514.59977 -0.021789551 -0.025515669 -0.024386707 -0.015466277 -514.59977 0 Loop time of 1.05701 on 1 procs for 459 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.586124226 -514.599774468 -514.599774468 Force two-norm initial, final = 1.32244 3.62717e-05 Force max component initial, final = 1.25061 2.01949e-05 Final line search alpha, max atom move = 1 2.01949e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77494 | 0.77494 | 0.77494 | 0.0 | 73.31 Neigh | 0.13026 | 0.13026 | 0.13026 | 0.0 | 12.32 Comm | 0.091196 | 0.091196 | 0.091196 | 0.0 | 8.63 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.09 Other | | 0.05948 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24804 ave 24804 max 24804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24804 Ave neighs/atom = 213.828 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698911 -514.81097 -514.81097 -582.08174 22.010092 -157.48692 -1610.7684 -514.81097 0 699000 -514.82346 -514.82346 -63.43201 118.64314 57.595755 -366.53492 -514.82346 0 699100 -514.82364 -514.82364 -2.795255 -8.3207021 -7.9169489 7.8518861 -514.82364 0 699200 -514.82364 -514.82364 3.7179924 0.58154248 5.8202659 4.7521689 -514.82364 0 699300 -514.82364 -514.82364 -0.60906115 -0.11006346 -1.1798406 -0.53727943 -514.82364 0 699400 -514.82364 -514.82364 7.9400203e-05 0.00020754982 -0.0013562382 0.001386889 -514.82364 0 699495 -514.82364 -514.82364 -1.4893599e-05 -2.5948244e-05 -2.8372918e-05 9.6403647e-06 -514.82364 0 Loop time of 0.807577 on 1 procs for 584 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 = -514.810967727 -514.823644031 -514.823644031 Force two-norm initial, final = 1.34477 8.24674e-08 Force max component initial, final = 1.275 2.24445e-08 Final line search alpha, max atom move = 1 2.24445e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64618 | 0.64618 | 0.64618 | 0.0 | 80.02 Neigh | 0.069885 | 0.069885 | 0.069885 | 0.0 | 8.65 Comm | 0.027381 | 0.027381 | 0.027381 | 0.0 | 3.39 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.03 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.11 Other | | 0.06302 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 118 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699495 -515.05012 -515.05012 -515.50595 89.418836 -89.89526 -1546.0414 -515.05012 0 699500 -515.05634 -515.05634 -50.850031 -82.035108 386.76243 -457.27741 -515.05634 0 699600 -515.06069 -515.06069 -0.5133733 -12.152739 10.778105 -0.16548634 -515.06069 0 699700 -515.06071 -515.06071 -3.4250664 -4.6985744 2.5718914 -8.1485164 -515.06071 0 699800 -515.06071 -515.06071 -0.48141776 -0.58974099 -0.16368574 -0.69082656 -515.06071 0 699900 -515.06071 -515.06071 0.023510364 0.022660497 0.018222998 0.029647597 -515.06071 0 700000 -515.06071 -515.06071 0.0090058021 0.0035416966 0.0088259944 0.014649715 -515.06071 0 700100 -515.06071 -515.06071 0.00063840527 0.0008998715 0.00018015021 0.0008351941 -515.06071 0 700193 -515.06071 -515.06071 -4.4264961e-06 -2.0778639e-06 -2.8691013e-05 1.7489388e-05 -515.06071 0 Loop time of 1.11672 on 1 procs for 698 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.05012091 -515.060714858 -515.060714858 Force two-norm initial, final = 1.29005 3.02931e-08 Force max component initial, final = 1.22282 2.26818e-08 Final line search alpha, max atom move = 1 2.26818e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95032 | 0.95032 | 0.95032 | 0.0 | 85.10 Neigh | 0.057905 | 0.057905 | 0.057905 | 0.0 | 5.19 Comm | 0.03048 | 0.03048 | 0.03048 | 0.0 | 2.73 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.03 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.10 Other | | 0.07665 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24834 ave 24834 max 24834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24834 Ave neighs/atom = 214.086 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700193 -515.2877 -515.2877 -427.56271 113.10531 1.774294 -1397.5677 -515.2877 0 700200 -515.29283 -515.29283 -586.74997 -406.70965 -743.4507 -610.08956 -515.29283 0 700300 -515.29567 -515.29567 -25.298013 12.665189 -39.513227 -49.045999 -515.29567 0 700400 -515.29573 -515.29573 -0.053272665 0.61662801 -2.494568 1.718122 -515.29573 0 700500 -515.29573 -515.29573 -2.7396736 -3.2014437 -0.66823595 -4.349341 -515.29573 0 700600 -515.29573 -515.29573 0.15167841 0.25525603 0.13283347 0.066945731 -515.29573 0 700700 -515.29573 -515.29573 0.049067783 -0.12683234 0.31977099 -0.045735298 -515.29573 0 700800 -515.29573 -515.29573 0.068660866 -0.0061201979 0.21499267 -0.0028898789 -515.29573 0 700866 -515.29573 -515.29573 0.0027767636 -0.031817818 0.026653674 0.013494435 -515.29573 0 Loop time of 1.61414 on 1 procs for 673 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.287704054 -515.295731863 -515.295731863 Force two-norm initial, final = 1.16784 5.00479e-05 Force max component initial, final = 1.10472 2.51347e-05 Final line search alpha, max atom move = 1 2.51347e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2914 | 1.2914 | 1.2914 | 0.0 | 80.01 Neigh | 0.15222 | 0.15222 | 0.15222 | 0.0 | 9.43 Comm | 0.035893 | 0.035893 | 0.035893 | 0.0 | 2.22 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.02 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.08 Other | | 0.1331 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24834 ave 24834 max 24834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24834 Ave neighs/atom = 214.086 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700866 -515.50808 -515.50808 -333.11005 82.427718 109.40648 -1191.1644 -515.50808 0 700900 -515.51308 -515.51308 7.1911871 -71.07055 209.28396 -116.63985 -515.51308 0 701000 -515.51356 -515.51356 25.444261 -13.310583 60.882117 28.761248 -515.51356 0 701100 -515.51361 -515.51361 2.6626558 4.3175879 0.56236916 3.1080104 -515.51361 0 701200 -515.51361 -515.51361 1.1049391 -0.0081647377 1.7938685 1.5291134 -515.51361 0 701300 -515.51361 -515.51361 -0.15652875 -0.023157873 -0.29570372 -0.15072465 -515.51361 0 701400 -515.51361 -515.51361 -0.16586179 -0.30758232 -0.16677804 -0.023225004 -515.51361 0 701500 -515.51361 -515.51361 -0.089565331 -0.02566035 -0.022144411 -0.22089123 -515.51361 0 701600 -515.51361 -515.51361 -0.0013820669 -0.011071011 0.011576241 -0.004651431 -515.51361 0 701700 -515.51361 -515.51361 -0.0017133506 -0.0022349543 -0.0056610849 0.0027559874 -515.51361 0 701800 -515.51361 -515.51361 -4.4394983e-07 -3.4121968e-06 -3.9120621e-06 5.9924094e-06 -515.51361 0 701900 -515.51361 -515.51361 -2.3769331e-07 -1.0464941e-06 -2.5652654e-06 2.8986796e-06 -515.51361 0 701962 -515.51361 -515.51361 2.7329695e-09 -4.1530332e-09 2.7983445e-09 9.5535971e-09 -515.51361 0 Loop time of 1.50163 on 1 procs for 1096 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.508078376 -515.513611222 -515.513611222 Force two-norm initial, final = 1.00037 1.64575e-11 Force max component initial, final = 0.94116 7.54971e-12 Final line search alpha, max atom move = 1 7.54971e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.274 | 1.274 | 1.274 | 0.0 | 84.84 Neigh | 0.069662 | 0.069662 | 0.069662 | 0.0 | 4.64 Comm | 0.044596 | 0.044596 | 0.044596 | 0.0 | 2.97 Output | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.04 Modify | 0.0014551 | 0.0014551 | 0.0014551 | 0.0 | 0.10 Other | | 0.1113 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 130 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701962 -515.69808 -515.69808 -246.13833 -1.9064424 220.2698 -956.77835 -515.69808 0 702000 -515.70141 -515.70141 115.47057 87.428599 260.37143 -1.3883267 -515.70141 0 702100 -515.70153 -515.70153 0.04123003 0.19134454 -0.38879642 0.32114197 -515.70153 0 702200 -515.70153 -515.70153 -1.5305246 -0.83421108 -2.3570202 -1.4003424 -515.70153 0 702300 -515.70153 -515.70153 -0.015266369 0.0081567212 -0.039188971 -0.014766858 -515.70153 0 702400 -515.70153 -515.70153 -4.6104259e-06 -1.256287e-05 4.0350611e-06 -5.3034684e-06 -515.70153 0 702500 -515.70153 -515.70153 -4.7561637e-07 -1.0883076e-06 6.2245585e-07 -9.6099735e-07 -515.70153 0 702552 -515.70153 -515.70153 -6.9911376e-09 3.7601808e-08 -2.7728438e-08 -3.0846784e-08 -515.70153 0 Loop time of 0.865787 on 1 procs for 590 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.698081343 -515.701531176 -515.701531176 Force two-norm initial, final = 0.819271 8.61308e-11 Force max component initial, final = 0.755742 2.96926e-11 Final line search alpha, max atom move = 1 2.96926e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70942 | 0.70942 | 0.70942 | 0.0 | 81.94 Neigh | 0.043229 | 0.043229 | 0.043229 | 0.0 | 4.99 Comm | 0.023632 | 0.023632 | 0.023632 | 0.0 | 2.73 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.03 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.09 Other | | 0.08846 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24852 ave 24852 max 24852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24852 Ave neighs/atom = 214.241 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702552 -515.84835 -515.84835 -171.82482 -126.00859 324.94007 -714.40595 -515.84835 0 702600 -515.85015 -515.85015 -21.708195 -6.3794367 -1.8875722 -56.857577 -515.85015 0 702700 -515.85025 -515.85025 3.8929283 0.89211285 3.5982241 7.1884479 -515.85025 0 702800 -515.85025 -515.85025 -0.14562198 -0.97144531 0.21273638 0.32184299 -515.85025 0 702900 -515.85025 -515.85025 -1.4879145 -0.83111738 -1.5645652 -2.0680609 -515.85025 0 703000 -515.85025 -515.85025 -0.0048276197 -0.010695322 0.010496175 -0.014283712 -515.85025 0 703100 -515.85025 -515.85025 -0.010294484 -0.0079862908 -0.013285635 -0.0096115254 -515.85025 0 703192 -515.85025 -515.85025 -1.9264944e-05 -1.0459891e-05 -1.2521051e-05 -3.4813891e-05 -515.85025 0 Loop time of 1.01928 on 1 procs for 640 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.848347518 -515.850248995 -515.850248995 Force two-norm initial, final = 0.65935 5.64577e-08 Force max component initial, final = 0.564187 2.74974e-08 Final line search alpha, max atom move = 1 2.74974e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87066 | 0.87066 | 0.87066 | 0.0 | 85.42 Neigh | 0.051095 | 0.051095 | 0.051095 | 0.0 | 5.01 Comm | 0.027703 | 0.027703 | 0.027703 | 0.0 | 2.72 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.09 Other | | 0.06874 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24868 ave 24868 max 24868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24868 Ave neighs/atom = 214.379 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703192 -515.95384 -515.95384 -111.1263 -268.5796 415.28879 -480.08807 -515.95384 0 703200 -515.95448 -515.95448 12.915712 -40.275267 26.551474 52.470928 -515.95448 0 703300 -515.95473 -515.95473 4.2977042 11.943982 7.9213132 -6.9721825 -515.95473 0 703400 -515.95473 -515.95473 -0.11416117 -0.067017764 -0.28728698 0.011821242 -515.95473 0 703500 -515.95473 -515.95473 0.067715518 0.053912174 0.4210747 -0.27184032 -515.95473 0 703600 -515.95473 -515.95473 0.0013591852 0.0015255557 0.0012008521 0.0013511477 -515.95473 0 703700 -515.95473 -515.95473 4.2015109e-09 2.2966441e-09 1.475825e-08 -4.450361e-09 -515.95473 0 703719 -515.95473 -515.95473 -2.4874118e-08 -1.1119214e-08 -4.0324456e-08 -2.3178685e-08 -515.95473 0 Loop time of 0.728103 on 1 procs for 527 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 = -515.953838063 -515.954727686 -515.954727686 Force two-norm initial, final = 0.561604 4.631e-11 Force max component initial, final = 0.379094 3.1833e-11 Final line search alpha, max atom move = 1 3.1833e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62175 | 0.62175 | 0.62175 | 0.0 | 85.39 Neigh | 0.016637 | 0.016637 | 0.016637 | 0.0 | 2.28 Comm | 0.023921 | 0.023921 | 0.023921 | 0.0 | 3.29 Output | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.06 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.13 Other | | 0.06445 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24890 ave 24890 max 24890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24890 Ave neighs/atom = 214.569 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 : 703719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703719 -516.01387 -516.01387 -62.363093 -406.14314 484.92819 -265.87433 -516.01387 0 703800 -516.01421 -516.01421 -1.3950213 -1.4938231 -4.7009654 2.0097244 -516.01421 0 703900 -516.01421 -516.01421 0.12298455 -0.96967407 1.4348431 -0.096215366 -516.01421 0 704000 -516.01421 -516.01421 0.63441218 1.3700567 0.69958476 -0.16640488 -516.01421 0 704100 -516.01421 -516.01421 -0.0049147705 -0.010203986 0.004499974 -0.0090402997 -516.01421 0 704200 -516.01421 -516.01421 -4.7666471e-05 0.0005813382 -9.3667244e-05 -0.00063067037 -516.01421 0 704300 -516.01421 -516.01421 -4.7535593e-06 -1.4363031e-05 4.9817052e-05 -4.9714699e-05 -516.01421 0 704400 -516.01421 -516.01421 -1.6175494e-07 -3.1173931e-08 -1.7725372e-07 -2.7683718e-07 -516.01421 0 704450 -516.01421 -516.01421 -4.8052261e-09 9.8835583e-09 -2.2969283e-08 -1.3299538e-09 -516.01421 0 Loop time of 1.35287 on 1 procs for 731 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.013865748 -516.014206199 -516.014206199 Force two-norm initial, final = 0.547431 2.86976e-11 Force max component initial, final = 0.382889 1.8131e-11 Final line search alpha, max atom move = 1 1.8131e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1965 | 1.1965 | 1.1965 | 0.0 | 88.44 Neigh | 0.016041 | 0.016041 | 0.016041 | 0.0 | 1.19 Comm | 0.042253 | 0.042253 | 0.042253 | 0.0 | 3.12 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.03 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.08 Other | | 0.09667 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24908 ave 24908 max 24908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24908 Ave neighs/atom = 214.724 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 : 704450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704450 -516.03164 -516.03164 -21.684013 -516.87903 530.15218 -78.325194 -516.03164 0 704500 -516.03178 -516.03178 -1.1190781 3.064653 -3.7537403 -2.6681469 -516.03178 0 704600 -516.03178 -516.03178 0.15682807 1.3671102 -0.29453789 -0.60208808 -516.03178 0 704700 -516.03178 -516.03178 0.086575315 0.32080042 0.74266441 -0.80373888 -516.03178 0 704800 -516.03178 -516.03178 0.061387485 -0.26564741 0.14749042 0.30231945 -516.03178 0 704900 -516.03178 -516.03178 -0.0033553113 0.0063959631 0.0029498917 -0.019411789 -516.03178 0 705000 -516.03178 -516.03178 3.6270215e-05 0.00010836416 -2.0122541e-05 2.0569021e-05 -516.03178 0 705078 -516.03178 -516.03178 -3.0185481e-07 2.4483195e-06 -1.233647e-06 -2.1202369e-06 -516.03178 0 Loop time of 1.38689 on 1 procs for 628 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.031643776 -516.031780961 -516.031780961 Force two-norm initial, final = 0.588459 2.7627e-09 Force max component initial, final = 0.418582 1.93354e-09 Final line search alpha, max atom move = 1 1.93354e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.227 | 1.227 | 1.227 | 0.0 | 88.47 Neigh | 0.0057724 | 0.0057724 | 0.0057724 | 0.0 | 0.42 Comm | 0.038817 | 0.038817 | 0.038817 | 0.0 | 2.80 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.03 Modify | 0.0011837 | 0.0011837 | 0.0011837 | 0.0 | 0.09 Other | | 0.1138 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24916 ave 24916 max 24916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24916 Ave neighs/atom = 214.793 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 : 705078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705078 -516.0135 -516.0135 14.461876 -584.15451 548.91017 78.62997 -516.0135 0 705100 -516.01365 -516.01365 -2.6182592 -5.1098564 -6.7995715 4.0546505 -516.01365 0 705200 -516.01365 -516.01365 -1.5046775 -2.0789147 -2.7068083 0.27169059 -516.01365 0 705300 -516.01365 -516.01365 -0.42323602 -0.3298099 -1.1847663 0.24486815 -516.01365 0 705400 -516.01365 -516.01365 0.45865044 0.69137719 -0.42644406 1.1110182 -516.01365 0 705500 -516.01365 -516.01365 -0.00089710929 0.0040037462 0.00038557743 -0.0070806515 -516.01365 0 705600 -516.01365 -516.01365 -7.8729956e-07 -2.1457292e-06 -3.8885112e-06 3.6723417e-06 -516.01365 0 705629 -516.01365 -516.01365 8.8806523e-07 8.2493078e-07 9.3792742e-07 9.0133749e-07 -516.01365 0 Loop time of 1.46824 on 1 procs for 551 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.013496001 -516.013649961 -516.013649961 Force two-norm initial, final = 0.636456 1.5189e-09 Force max component initial, final = 0.461214 7.40337e-10 Final line search alpha, max atom move = 1 7.40337e-10 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2828 | 1.2828 | 1.2828 | 0.0 | 87.37 Neigh | 0.021428 | 0.021428 | 0.021428 | 0.0 | 1.46 Comm | 0.036811 | 0.036811 | 0.036811 | 0.0 | 2.51 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.03 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.07 Other | | 0.1259 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 705629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705629 -515.96789 -515.96789 48.934144 -598.05637 540.88376 203.97504 -515.96789 0 705700 -515.96816 -515.96816 -0.18292653 -6.2029355 8.6599384 -3.0057826 -515.96816 0 705800 -515.96816 -515.96816 -0.038634628 0.304999 0.2290016 -0.64990448 -515.96816 0 705900 -515.96816 -515.96816 -0.0012692635 0.010494805 -0.019562068 0.0052594723 -515.96816 0 706000 -515.96816 -515.96816 -2.1401749e-08 -1.8083352e-05 -5.7002284e-06 2.3719375e-05 -515.96816 0 706100 -515.96816 -515.96816 1.4508556e-08 -1.4782032e-08 8.506906e-08 -2.6761359e-08 -515.96816 0 706138 -515.96816 -515.96816 3.0186166e-08 1.2983243e-08 3.4444829e-08 4.3130427e-08 -515.96816 0 Loop time of 1.20399 on 1 procs for 509 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.967888086 -515.968164377 -515.968164377 Force two-norm initial, final = 0.659449 4.49862e-11 Force max component initial, final = 0.472194 3.40521e-11 Final line search alpha, max atom move = 1 3.40521e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0309 | 1.0309 | 1.0309 | 0.0 | 85.62 Neigh | 0.043969 | 0.043969 | 0.043969 | 0.0 | 3.65 Comm | 0.035364 | 0.035364 | 0.035364 | 0.0 | 2.94 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.03 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.07 Other | | 0.09257 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 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 : 706138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706138 -515.9044 -515.9044 84.060153 -555.43662 507.4677 300.14939 -515.9044 0 706200 -515.90482 -515.90482 14.620855 10.668574 25.283114 7.9108781 -515.90482 0 706300 -515.90482 -515.90482 0.16362101 -0.021449878 0.84039136 -0.32807844 -515.90482 0 706400 -515.90482 -515.90482 -0.0005353185 0.0050313925 -0.0028494518 -0.0037878962 -515.90482 0 706500 -515.90482 -515.90482 2.4776291e-07 -5.8629707e-05 -5.5851963e-05 0.00011522496 -515.90482 0 706589 -515.90482 -515.90482 1.0289032e-07 7.0027483e-08 4.4144302e-08 1.9449917e-07 -515.90482 0 Loop time of 0.903738 on 1 procs for 451 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.904403022 -515.904819993 -515.904819993 Force two-norm initial, final = 0.645126 1.67746e-10 Force max component initial, final = 0.438556 1.53563e-10 Final line search alpha, max atom move = 1 1.53563e-10 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74116 | 0.74116 | 0.74116 | 0.0 | 82.01 Neigh | 0.016717 | 0.016717 | 0.016717 | 0.0 | 1.85 Comm | 0.046017 | 0.046017 | 0.046017 | 0.0 | 5.09 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.09 Other | | 0.09882 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24910 ave 24910 max 24910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24910 Ave neighs/atom = 214.741 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 : 706589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706589 -515.83278 -515.83278 121.02479 -459.88083 451.54162 371.41359 -515.83278 0 706600 -515.83321 -515.83321 2.774632 6.761939 -4.8356533 6.3976102 -515.83321 0 706700 -515.8333 -515.8333 -3.3525359 2.3204515 -7.2628214 -5.1152379 -515.8333 0 706800 -515.8333 -515.8333 -2.0631955 -1.9617719 -3.7818155 -0.44599899 -515.8333 0 706900 -515.8333 -515.8333 -0.8132439 -1.2410931 -1.3603518 0.16171313 -515.8333 0 707000 -515.8333 -515.8333 0.24761949 0.25022428 0.41799994 0.074634249 -515.8333 0 707100 -515.8333 -515.8333 -0.008810306 0.013261294 -0.019508915 -0.020183297 -515.8333 0 707200 -515.8333 -515.8333 -0.00022115215 -0.00030360038 -0.00025520859 -0.00010464749 -515.8333 0 707211 -515.8333 -515.8333 0.00011492745 0.00053257134 -0.00064686002 0.00045907102 -515.8333 0 Loop time of 1.07043 on 1 procs for 622 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.832780886 -515.833303332 -515.833303332 Force two-norm initial, final = 0.595544 8.13035e-07 Force max component initial, final = 0.363127 5.10717e-07 Final line search alpha, max atom move = 1 5.10717e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92482 | 0.92482 | 0.92482 | 0.0 | 86.40 Neigh | 0.040535 | 0.040535 | 0.040535 | 0.0 | 3.79 Comm | 0.029957 | 0.029957 | 0.029957 | 0.0 | 2.80 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.03 Modify | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 0.12 Other | | 0.07351 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24912 ave 24912 max 24912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24912 Ave neighs/atom = 214.759 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707211 -515.76202 -515.76202 154.97466 -326.39809 377.09428 414.22778 -515.76202 0 707300 -515.76258 -515.76258 -0.16019136 0.84152773 -6.2246789 4.9025771 -515.76258 0 707400 -515.76258 -515.76258 -0.63059818 0.56884142 0.2879073 -2.7485433 -515.76258 0 707500 -515.76258 -515.76258 -0.0063292947 -0.020356887 0.0079159624 -0.0065469598 -515.76258 0 707600 -515.76258 -515.76258 -0.0028805456 -0.0046933953 -0.00037916399 -0.0035690774 -515.76258 0 707700 -515.76258 -515.76258 2.4109737e-08 1.8939174e-08 1.5119863e-08 3.8270174e-08 -515.76258 0 707720 -515.76258 -515.76258 3.8294536e-08 -2.2934494e-08 1.0493416e-07 3.2883938e-08 -515.76258 0 Loop time of 1.09803 on 1 procs for 509 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.762019098 -515.762577278 -515.762577278 Force two-norm initial, final = 0.52189 9.1151e-11 Force max component initial, final = 0.327104 8.28619e-11 Final line search alpha, max atom move = 1 8.28619e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91666 | 0.91666 | 0.91666 | 0.0 | 83.48 Neigh | 0.060685 | 0.060685 | 0.060685 | 0.0 | 5.53 Comm | 0.051384 | 0.051384 | 0.051384 | 0.0 | 4.68 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.06 Other | | 0.06846 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24920 ave 24920 max 24920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24920 Ave neighs/atom = 214.828 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 : 707720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707720 -515.69955 -515.69955 173.99888 -186.3662 288.34299 420.01986 -515.69955 0 707800 -515.70005 -515.70005 -0.52476325 -10.736772 1.9308549 7.2316275 -515.70005 0 707900 -515.70006 -515.70006 0.074660961 0.4548095 -0.019721976 -0.21110464 -515.70006 0 708000 -515.70006 -515.70006 0.023580346 0.026767255 0.026478398 0.017495386 -515.70006 0 708100 -515.70006 -515.70006 0.00093054541 -0.0052062958 -0.0033545037 0.011352436 -515.70006 0 708200 -515.70006 -515.70006 -1.353479e-10 -2.0947912e-08 -5.6132752e-09 2.6155143e-08 -515.70006 0 708251 -515.70006 -515.70006 1.1429627e-09 2.3503665e-09 4.1657866e-09 -3.087265e-09 -515.70006 0 Loop time of 1.43968 on 1 procs for 531 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.699552502 -515.700056021 -515.700056021 Force two-norm initial, final = 0.43844 8.27819e-12 Force max component initial, final = 0.331711 3.2901e-12 Final line search alpha, max atom move = 1 3.2901e-12 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2079 | 1.2079 | 1.2079 | 0.0 | 83.90 Neigh | 0.043763 | 0.043763 | 0.043763 | 0.0 | 3.04 Comm | 0.066658 | 0.066658 | 0.066658 | 0.0 | 4.63 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.017268 | 0.017268 | 0.017268 | 0.0 | 1.20 Other | | 0.1039 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24920 ave 24920 max 24920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24920 Ave neighs/atom = 214.828 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 : 708251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708251 -515.65091 -515.65091 163.02027 -83.790837 188.38348 384.46815 -515.65091 0 708300 -515.65126 -515.65126 -14.362153 -51.12951 -8.7252951 16.768348 -515.65126 0 708400 -515.65127 -515.65127 6.2386855 7.8476592 3.1965222 7.671875 -515.65127 0 708500 -515.65127 -515.65127 0.13598536 0.078814543 0.0025662537 0.32657529 -515.65127 0 708600 -515.65127 -515.65127 0.13651278 -0.015161948 0.13675766 0.28794263 -515.65127 0 708700 -515.65127 -515.65127 1.3886048e-06 -3.3819348e-05 3.2296628e-05 5.6885345e-06 -515.65127 0 708760 -515.65127 -515.65127 -2.1437688e-06 -2.5273962e-06 -1.275864e-06 -2.6280463e-06 -515.65127 0 Loop time of 0.913397 on 1 procs for 509 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.650907489 -515.651271568 -515.651271568 Force two-norm initial, final = 0.352445 3.06471e-09 Force max component initial, final = 0.30367 2.0757e-09 Final line search alpha, max atom move = 1 2.0757e-09 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79409 | 0.79409 | 0.79409 | 0.0 | 86.94 Neigh | 0.032329 | 0.032329 | 0.032329 | 0.0 | 3.54 Comm | 0.023291 | 0.023291 | 0.023291 | 0.0 | 2.55 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.03 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.11 Other | | 0.06242 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24893 ave 24893 max 24893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24893 Ave neighs/atom = 214.595 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 : 708760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708760 -515.61972 -515.61972 121.381 -30.091577 81.38402 312.85055 -515.61972 0 708800 -515.6199 -515.6199 18.128116 29.644829 2.6707388 22.068781 -515.6199 0 708900 -515.61991 -515.61991 -2.3826813 -2.819683 -2.5513369 -1.7770239 -515.61991 0 709000 -515.61991 -515.61991 -1.2432925 -0.98336467 -0.5395318 -2.2069811 -515.61991 0 709100 -515.61992 -515.61992 -1.1352273 -1.0425651 -1.8215639 -0.54155299 -515.61992 0 709200 -515.61992 -515.61992 0.63234841 0.96617756 0.43220823 0.49865942 -515.61992 0 709300 -515.61992 -515.61992 -0.003129984 -0.0027413202 -0.0032259301 -0.0034227016 -515.61992 0 709309 -515.61992 -515.61992 2.6103322e-05 0.001299938 0.00045178482 -0.0016734128 -515.61992 0 Loop time of 1.13558 on 1 procs for 549 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.619722319 -515.619915341 -515.619915341 Force two-norm initial, final = 0.2607 2.75387e-06 Force max component initial, final = 0.247131 1.32185e-06 Final line search alpha, max atom move = 1 1.32185e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97012 | 0.97012 | 0.97012 | 0.0 | 85.43 Neigh | 0.033498 | 0.033498 | 0.033498 | 0.0 | 2.95 Comm | 0.050125 | 0.050125 | 0.050125 | 0.0 | 4.41 Output | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.05 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.09 Other | | 0.08024 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24854 ave 24854 max 24854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24854 Ave neighs/atom = 214.259 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709309 -515.6077 -515.6077 60.929826 -5.3447176 -27.287357 215.42155 -515.6077 0 709400 -515.60777 -515.60777 0.5418069 -0.082255082 0.9190551 0.78862069 -515.60777 0 709500 -515.60777 -515.60777 0.46038635 0.61251162 1.3334671 -0.5648197 -515.60777 0 709600 -515.60777 -515.60777 0.39611047 0.49580783 0.63407786 0.058445732 -515.60777 0 709700 -515.60777 -515.60777 0.0044873054 0.0055797751 0.0019344294 0.0059477119 -515.60777 0 709800 -515.60777 -515.60777 6.972855e-05 0.00044020684 -0.00069963901 0.00046861782 -515.60777 0 709900 -515.60777 -515.60777 4.7187286e-08 -7.5264553e-07 1.4310741e-07 7.5109998e-07 -515.60777 0 710000 -515.60777 -515.60777 -6.2885775e-09 1.0285403e-09 -1.8553884e-08 -1.3403888e-09 -515.60777 0 710019 -515.60777 -515.60777 -1.0376356e-09 -2.5121918e-09 -4.2037066e-09 3.6029917e-09 -515.60777 0 Loop time of 1.23454 on 1 procs for 710 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.607699317 -515.60776613 -515.60776613 Force two-norm initial, final = 0.172895 9.95817e-12 Force max component initial, final = 0.170183 3.32119e-12 Final line search alpha, max atom move = 1 3.32119e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0158 | 1.0158 | 1.0158 | 0.0 | 82.28 Neigh | 0.057969 | 0.057969 | 0.057969 | 0.0 | 4.70 Comm | 0.046416 | 0.046416 | 0.046416 | 0.0 | 3.76 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.08 Other | | 0.1131 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24874 ave 24874 max 24874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24874 Ave neighs/atom = 214.431 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 : 710019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710019 -515.61468 -515.61468 -5.1110238 15.506737 -133.34087 102.50106 -515.61468 0 710100 -515.61472 -515.61472 0.57771313 4.4859571 0.80277414 -3.5555918 -515.61472 0 710200 -515.61472 -515.61472 -0.058791435 -0.030957088 -0.10656131 -0.038855907 -515.61472 0 710296 -515.61472 -515.61472 -0.020921146 -0.08261686 0.0069166952 0.012936727 -515.61472 0 Loop time of 0.457536 on 1 procs for 277 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.614683404 -515.614720281 -515.614720281 Force two-norm initial, final = 0.137068 6.74403e-05 Force max component initial, final = 0.105344 6.52693e-05 Final line search alpha, max atom move = 1 6.52693e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40641 | 0.40641 | 0.40641 | 0.0 | 88.83 Neigh | 0.0057571 | 0.0057571 | 0.0057571 | 0.0 | 1.26 Comm | 0.011313 | 0.011313 | 0.011313 | 0.0 | 2.47 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.08 Other | | 0.03362 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24882 ave 24882 max 24882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24882 Ave neighs/atom = 214.5 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 : 710296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710296 -515.6389 -515.6389 -60.625481 62.200783 -232.88618 -11.191043 -515.6389 0 710300 -515.63898 -515.63898 -233.42778 -317.45516 -177.72317 -205.10499 -515.63898 0 710400 -515.639 -515.639 -0.44263762 -0.49545774 -0.10229484 -0.73016027 -515.639 0 710500 -515.639 -515.639 -0.026193186 0.0011951658 -0.02885301 -0.050921712 -515.639 0 710600 -515.639 -515.639 0.00047301013 0.00065611039 0.00043972011 0.00032319987 -515.639 0 710700 -515.639 -515.639 -3.6931374e-05 -3.516252e-05 -3.5598719e-05 -4.0032883e-05 -515.639 0 710755 -515.639 -515.639 -1.2021757e-07 -8.5267042e-08 -1.4488955e-07 -1.3049612e-07 -515.639 0 Loop time of 0.709816 on 1 procs for 459 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.63889873 -515.639003756 -515.639003756 Force two-norm initial, final = 0.199117 1.70751e-10 Force max component initial, final = 0.183988 1.14472e-10 Final line search alpha, max atom move = 1 1.14472e-10 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62912 | 0.62912 | 0.62912 | 0.0 | 88.63 Neigh | 0.0055463 | 0.0055463 | 0.0055463 | 0.0 | 0.78 Comm | 0.019581 | 0.019581 | 0.019581 | 0.0 | 2.76 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.10 Other | | 0.0547 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24902 ave 24902 max 24902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24902 Ave neighs/atom = 214.672 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 : 710755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710755 -515.67718 -515.67718 -91.268066 156.52636 -322.49698 -107.83358 -515.67718 0 710800 -515.6774 -515.6774 7.0728721 7.129843 5.1843024 8.9044711 -515.6774 0 710900 -515.6774 -515.6774 -2.4926276 -3.7869686 -2.0022208 -1.6886935 -515.6774 0 711000 -515.6774 -515.6774 -0.045941663 -0.014373395 0.12667096 -0.25012256 -515.6774 0 711100 -515.6774 -515.6774 -0.0330376 -0.18684927 -0.035377376 0.12311385 -515.6774 0 711200 -515.6774 -515.6774 -0.0041105026 -0.0060126759 -0.00235703 -0.0039618019 -515.6774 0 711300 -515.6774 -515.6774 1.2902081e-06 -3.7228457e-06 7.1788504e-06 4.1461956e-07 -515.6774 0 711400 -515.6774 -515.6774 3.2571441e-07 3.9480033e-08 3.5847292e-07 5.7919028e-07 -515.6774 0 711435 -515.6774 -515.6774 1.4891675e-08 2.9622504e-08 2.2652916e-08 -7.6003955e-09 -515.6774 0 Loop time of 1.17001 on 1 procs for 680 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.677177194 -515.677399091 -515.677399091 Force two-norm initial, final = 0.305637 3.36484e-11 Force max component initial, final = 0.254773 2.33982e-11 Final line search alpha, max atom move = 1 2.33982e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0039 | 1.0039 | 1.0039 | 0.0 | 85.80 Neigh | 0.0087342 | 0.0087342 | 0.0087342 | 0.0 | 0.75 Comm | 0.042831 | 0.042831 | 0.042831 | 0.0 | 3.66 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.03 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.10 Other | | 0.113 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24914 ave 24914 max 24914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24914 Ave neighs/atom = 214.776 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 : 711435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711435 -515.72484 -515.72484 -99.315896 278.23583 -400.59798 -175.58553 -515.72484 0 711500 -515.72516 -515.72516 0.35063054 15.37703 -5.0919539 -9.2331842 -515.72516 0 711600 -515.72516 -515.72516 2.719447 8.0001449 -0.72398448 0.88218053 -515.72516 0 711700 -515.72516 -515.72516 0.086160822 0.43739297 0.060128636 -0.23903914 -515.72516 0 711800 -515.72516 -515.72516 0.071756971 0.10367648 0.055714751 0.055879686 -515.72516 0 711900 -515.72516 -515.72516 4.5587041e-06 -0.00010677058 0.00010172186 1.8724833e-05 -515.72516 0 712000 -515.72516 -515.72516 -2.9213046e-07 3.5861296e-06 -2.117619e-06 -2.3449021e-06 -515.72516 0 712100 -515.72516 -515.72516 9.6187954e-09 1.0131777e-08 1.2227439e-08 6.497171e-09 -515.72516 0 712133 -515.72516 -515.72516 2.4168548e-09 5.3947224e-09 7.2046506e-09 -5.3488087e-09 -515.72516 0 Loop time of 1.17121 on 1 procs for 698 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.724839536 -515.725163653 -515.725163653 Force two-norm initial, final = 0.418625 1.24574e-11 Force max component initial, final = 0.316451 5.69172e-12 Final line search alpha, max atom move = 1 5.69172e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96643 | 0.96643 | 0.96643 | 0.0 | 82.52 Neigh | 0.015945 | 0.015945 | 0.015945 | 0.0 | 1.36 Comm | 0.02912 | 0.02912 | 0.02912 | 0.0 | 2.49 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.02 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.10 Other | | 0.1583 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24919 ave 24919 max 24919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24919 Ave neighs/atom = 214.819 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 : 712133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712133 -515.77539 -515.77539 -92.298518 394.74415 -464.85386 -206.78585 -515.77539 0 712200 -515.77574 -515.77574 -10.073744 -24.364049 8.1890103 -14.046194 -515.77574 0 712300 -515.77575 -515.77575 5.5925417 0.51735345 9.7940386 6.4662329 -515.77575 0 712400 -515.77575 -515.77575 -0.33454636 -0.92420977 -0.7859342 0.70650489 -515.77575 0 712500 -515.77575 -515.77575 1.7802043 1.521306 1.8160053 2.0033015 -515.77575 0 712600 -515.77575 -515.77575 0.0023311839 -0.0001121584 0.007881581 -0.00077587075 -515.77575 0 712700 -515.77575 -515.77575 -0.0037074502 -0.0033805123 -0.0044917717 -0.0032500666 -515.77575 0 712747 -515.77575 -515.77575 -4.5771273e-05 -0.00012778625 0.00078204193 -0.0007915695 -515.77575 0 Loop time of 1.63135 on 1 procs for 614 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.775389162 -515.77575177 -515.77575177 Force two-norm initial, final = 0.515804 1.47979e-06 Force max component initial, final = 0.367181 6.25253e-07 Final line search alpha, max atom move = 1 6.25253e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3484 | 1.3484 | 1.3484 | 0.0 | 82.66 Neigh | 0.064912 | 0.064912 | 0.064912 | 0.0 | 3.98 Comm | 0.060293 | 0.060293 | 0.060293 | 0.0 | 3.70 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.02 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.06 Other | | 0.1563 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24903 ave 24903 max 24903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24903 Ave neighs/atom = 214.681 Neighbor list builds = 66 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712747 -515.8207 -515.8207 -72.060701 489.30554 -511.2912 -194.19645 -515.8207 0 712800 -515.82101 -515.82101 -18.906837 -16.694397 -30.410774 -9.6153407 -515.82101 0 712900 -515.82101 -515.82101 -0.58604969 1.2198195 -0.95547656 -2.022492 -515.82101 0 713000 -515.82101 -515.82101 -0.0052705527 0.02624218 0.0050375198 -0.047091358 -515.82101 0 713100 -515.82101 -515.82101 1.5348921e-05 -0.00048361421 -0.0010058412 0.0015355022 -515.82101 0 713200 -515.82101 -515.82101 1.0672013e-08 1.2136699e-07 -1.4254113e-07 5.319018e-08 -515.82101 0 713267 -515.82101 -515.82101 9.4776449e-09 5.9480117e-09 9.4000972e-09 1.3084826e-08 -515.82101 0 Loop time of 0.769192 on 1 procs for 520 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.820697294 -515.821013692 -515.821013692 Force two-norm initial, final = 0.584108 1.51556e-11 Force max component initial, final = 0.403831 1.03349e-11 Final line search alpha, max atom move = 1 1.03349e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64502 | 0.64502 | 0.64502 | 0.0 | 83.86 Neigh | 0.025855 | 0.025855 | 0.025855 | 0.0 | 3.36 Comm | 0.021325 | 0.021325 | 0.021325 | 0.0 | 2.77 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.05 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.10 Other | | 0.07589 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 713267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713267 -515.85165 -515.85165 -41.141432 547.78371 -535.97355 -135.23446 -515.85165 0 713300 -515.85186 -515.85186 11.647656 4.7580767 14.701955 15.482936 -515.85186 0 713400 -515.85186 -515.85186 -0.68945368 -0.99141363 -0.90650935 -0.17043807 -515.85186 0 713500 -515.85186 -515.85186 -0.067344602 -0.026139973 0.07254 -0.24843383 -515.85186 0 713600 -515.85186 -515.85186 -0.030324755 -0.052769759 -0.0019731884 -0.036231318 -515.85186 0 713700 -515.85186 -515.85186 -0.00014845768 -0.0001665569 -0.00015939757 -0.00011941858 -515.85186 0 713800 -515.85186 -515.85186 2.7556362e-08 -2.605393e-07 -1.7724862e-07 5.2045701e-07 -515.85186 0 713829 -515.85186 -515.85186 -3.3772382e-08 -9.5144239e-09 -2.8523668e-08 -6.3279053e-08 -515.85186 0 Loop time of 0.698403 on 1 procs for 562 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.85164827 -515.851860802 -515.851860802 Force two-norm initial, final = 0.616408 7.05455e-11 Force max component initial, final = 0.432627 4.99774e-11 Final line search alpha, max atom move = 1 4.99774e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60165 | 0.60165 | 0.60165 | 0.0 | 86.15 Neigh | 0.010973 | 0.010973 | 0.010973 | 0.0 | 1.57 Comm | 0.020337 | 0.020337 | 0.020337 | 0.0 | 2.91 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.05 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.10 Other | | 0.06438 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 713829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713829 -515.85907 -515.85907 -3.1181494 559.10197 -535.8964 -32.560017 -515.85907 0 713900 -515.8592 -515.8592 3.4873871 7.0186521 2.0672062 1.3763031 -515.8592 0 714000 -515.8592 -515.8592 -0.051528277 -0.085474328 -0.31031681 0.24120631 -515.8592 0 714100 -515.8592 -515.8592 -0.0062678508 0.029342758 -0.011279248 -0.036867063 -515.8592 0 714175 -515.8592 -515.8592 0.0013422096 0.0088326065 -0.0016825588 -0.003123419 -515.8592 0 Loop time of 0.4643 on 1 procs for 346 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.859070034 -515.85919744 -515.85919744 Force two-norm initial, final = 0.612332 1.006e-05 Force max component initial, final = 0.44155 6.97355e-06 Final line search alpha, max atom move = 1 6.97355e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38896 | 0.38896 | 0.38896 | 0.0 | 83.77 Neigh | 0.0035243 | 0.0035243 | 0.0035243 | 0.0 | 0.76 Comm | 0.025458 | 0.025458 | 0.025458 | 0.0 | 5.48 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.03 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.10 Other | | 0.04573 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24910 ave 24910 max 24910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24910 Ave neighs/atom = 214.741 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714175 -515.83483 -515.83483 38.499298 518.47447 -509.70514 106.72856 -515.83483 0 714200 -515.835 -515.835 -3.6150165 -2.4204435 -6.7795997 -1.6450064 -515.835 0 714300 -515.835 -515.835 0.7166583 0.8474304 0.90680639 0.39573812 -515.835 0 714400 -515.835 -515.835 0.35338087 0.48762725 0.25163136 0.32088399 -515.835 0 714500 -515.835 -515.835 0.17651451 0.1054323 0.18734801 0.23676323 -515.835 0 714600 -515.835 -515.835 0.010956512 -0.002233185 0.034398046 0.00070467381 -515.835 0 714700 -515.835 -515.835 -8.5641621e-07 -1.2113215e-05 -4.4370675e-06 1.3981034e-05 -515.835 0 714800 -515.835 -515.835 -1.0528051e-07 -1.1239347e-07 -1.4656297e-07 -5.6885076e-08 -515.835 0 714877 -515.835 -515.835 4.2443966e-09 -1.8617676e-10 -1.7350818e-10 1.3092875e-08 -515.835 0 Loop time of 1.07155 on 1 procs for 702 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.83483278 -515.835004172 -515.835004172 Force two-norm initial, final = 0.581779 1.91036e-11 Force max component initial, final = 0.409462 1.03399e-11 Final line search alpha, max atom move = 1 1.03399e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93704 | 0.93704 | 0.93704 | 0.0 | 87.45 Neigh | 0.010386 | 0.010386 | 0.010386 | 0.0 | 0.97 Comm | 0.039087 | 0.039087 | 0.039087 | 0.0 | 3.65 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.11 Other | | 0.08362 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24901 ave 24901 max 24901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24901 Ave neighs/atom = 214.664 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 : 714877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714877 -515.77296 -515.77296 81.167632 429.2797 -458.21855 272.44175 -515.77296 0 714900 -515.77338 -515.77338 -16.179548 -20.90337 -4.6397708 -22.995502 -515.77338 0 715000 -515.77342 -515.77342 -0.031568699 0.17457626 0.046261144 -0.3155435 -515.77342 0 715100 -515.77342 -515.77342 1.2958412 1.1438338 1.0606697 1.6830201 -515.77342 0 715200 -515.77342 -515.77342 0.089387506 -0.41102448 -0.080271723 0.75945872 -515.77342 0 715300 -515.77342 -515.77342 0.0058627331 0.0039701859 0.0012671799 0.012350833 -515.77342 0 715341 -515.77342 -515.77342 0.00012072476 0.0018313679 -0.0013956862 -7.350741e-05 -515.77342 0 Loop time of 1.28681 on 1 procs for 464 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.772958707 -515.773421437 -515.773421437 Force two-norm initial, final = 0.54872 2.35811e-06 Force max component initial, final = 0.361886 1.4462e-06 Final line search alpha, max atom move = 1 1.4462e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1104 | 1.1104 | 1.1104 | 0.0 | 86.29 Neigh | 0.022064 | 0.022064 | 0.022064 | 0.0 | 1.71 Comm | 0.047644 | 0.047644 | 0.047644 | 0.0 | 3.70 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.06 Other | | 0.1056 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24912 ave 24912 max 24912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24912 Ave neighs/atom = 214.759 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715341 -515.67057 -515.67057 123.88173 303.31951 -384.65093 452.97661 -515.67057 0 715400 -515.67161 -515.67161 -17.754699 9.28428 -16.146448 -46.401929 -515.67161 0 715500 -515.67166 -515.67166 -2.1734702 -2.7121918 -12.60271 8.794491 -515.67166 0 715600 -515.67167 -515.67167 3.7781424 0.6343646 6.0766776 4.623385 -515.67167 0 715700 -515.67167 -515.67167 0.0078566608 0.26840506 -0.091379514 -0.15345556 -515.67167 0 715800 -515.67167 -515.67167 -0.012398345 -0.053756485 0.0086932364 0.0078682141 -515.67167 0 715900 -515.67167 -515.67167 -0.015513812 -0.015230693 -0.011728509 -0.019582234 -515.67167 0 716000 -515.67167 -515.67167 -1.7102577e-06 9.1461948e-06 -2.7917478e-06 -1.148522e-05 -515.67167 0 716100 -515.67167 -515.67167 -1.9743875e-06 -1.7599241e-06 -1.3978832e-06 -2.7653553e-06 -515.67167 0 716160 -515.67167 -515.67167 4.9771373e-08 2.6230994e-08 6.0569821e-08 6.2513304e-08 -515.67167 0 Loop time of 1.45087 on 1 procs for 819 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.670568596 -515.671666885 -515.671666885 Force two-norm initial, final = 0.548686 7.47487e-11 Force max component initial, final = 0.357772 4.9371e-11 Final line search alpha, max atom move = 1 4.9371e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1779 | 1.1779 | 1.1779 | 0.0 | 81.18 Neigh | 0.087579 | 0.087579 | 0.087579 | 0.0 | 6.04 Comm | 0.051519 | 0.051519 | 0.051519 | 0.0 | 3.55 Output | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.03 Modify | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.09 Other | | 0.1322 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24910 ave 24910 max 24910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24910 Ave neighs/atom = 214.741 Neighbor list builds = 114 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716160 -515.52851 -515.52851 167.39226 159.26437 -294.39638 637.3088 -515.52851 0 716200 -515.53056 -515.53056 -9.7344821 57.775575 -15.605588 -71.373433 -515.53056 0 716300 -515.53064 -515.53064 -10.617318 -15.911214 -14.481226 -1.4595128 -515.53064 0 716400 -515.53064 -515.53064 0.021780994 0.11576534 -0.054877185 0.0044548233 -515.53064 0 716500 -515.53064 -515.53064 -0.0014476538 -0.024133789 0.01038669 0.0094041377 -515.53064 0 716577 -515.53064 -515.53064 5.422746e-08 -8.7126194e-06 -6.1461449e-06 1.5021447e-05 -515.53064 0 Loop time of 0.891968 on 1 procs for 417 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.528511551 -515.530640485 -515.530640485 Force two-norm initial, final = 0.607043 3.01446e-08 Force max component initial, final = 0.503423 1.18646e-08 Final line search alpha, max atom move = 1 1.18646e-08 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71249 | 0.71249 | 0.71249 | 0.0 | 79.88 Neigh | 0.041704 | 0.041704 | 0.041704 | 0.0 | 4.68 Comm | 0.032351 | 0.032351 | 0.032351 | 0.0 | 3.63 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.08 Other | | 0.1046 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24897 ave 24897 max 24897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24897 Ave neighs/atom = 214.629 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716577 -515.35158 -515.35158 214.32162 20.242909 -194.46174 817.18368 -515.35158 0 716600 -515.35473 -515.35473 -91.72154 -55.116369 119.10508 -339.15334 -515.35473 0 716700 -515.35512 -515.35512 -14.433522 -19.864979 -2.9700907 -20.465496 -515.35512 0 716800 -515.35513 -515.35513 -1.0510507 -0.44596699 -2.6985353 -0.0086499672 -515.35513 0 716900 -515.35513 -515.35513 0.20493184 0.08563212 0.25184588 0.27731753 -515.35513 0 717000 -515.35513 -515.35513 0.00024163878 0.00071035668 0.00043689179 -0.00042233213 -515.35513 0 717100 -515.35513 -515.35513 2.8254277e-08 1.6415907e-07 -1.5753694e-07 7.8140699e-08 -515.35513 0 717154 -515.35513 -515.35513 1.4881125e-08 1.4885837e-08 1.6108544e-08 1.3648995e-08 -515.35513 0 Loop time of 0.921355 on 1 procs for 577 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.351579046 -515.355128966 -515.355128966 Force two-norm initial, final = 0.71649 2.18445e-11 Force max component initial, final = 0.645624 1.27301e-11 Final line search alpha, max atom move = 1 1.27301e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76153 | 0.76153 | 0.76153 | 0.0 | 82.65 Neigh | 0.053149 | 0.053149 | 0.053149 | 0.0 | 5.77 Comm | 0.037814 | 0.037814 | 0.037814 | 0.0 | 4.10 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.03 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.11 Other | | 0.06758 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24881 ave 24881 max 24881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24881 Ave neighs/atom = 214.491 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717154 -515.1483 -515.1483 269.49034 -88.72786 -92.558931 989.75782 -515.1483 0 717200 -515.1534 -515.1534 35.72772 72.761054 6.934934 27.48717 -515.1534 0 717300 -515.15361 -515.15361 -4.6889739 -6.5509576 -0.73618804 -6.7797762 -515.15361 0 717400 -515.15362 -515.15362 -4.4883388 -11.00922 -0.85924484 -1.5965514 -515.15362 0 717500 -515.15362 -515.15362 -0.068471536 -0.061210158 -0.066165324 -0.078039127 -515.15362 0 717600 -515.15362 -515.15362 2.1166468e-05 5.1334945e-05 1.3108844e-05 -9.4438447e-07 -515.15362 0 717700 -515.15362 -515.15362 5.8081971e-07 5.4100358e-07 5.029383e-07 6.9851725e-07 -515.15362 0 717738 -515.15362 -515.15362 1.5557093e-07 2.7563316e-07 2.0805522e-07 -1.6975583e-08 -515.15362 0 Loop time of 1.06299 on 1 procs for 584 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.148299785 -515.153618985 -515.153618985 Force two-norm initial, final = 0.851314 2.78648e-10 Force max component initial, final = 0.782161 2.1793e-10 Final line search alpha, max atom move = 1 2.1793e-10 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87018 | 0.87018 | 0.87018 | 0.0 | 81.86 Neigh | 0.062844 | 0.062844 | 0.062844 | 0.0 | 5.91 Comm | 0.039881 | 0.039881 | 0.039881 | 0.0 | 3.75 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.03 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.07 Other | | 0.08896 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24829 ave 24829 max 24829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24829 Ave neighs/atom = 214.043 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717738 -514.93042 -514.93042 336.7549 -145.91497 2.1841657 1153.9955 -514.93042 0 717800 -514.93758 -514.93758 -26.604072 16.624731 -73.593477 -22.84347 -514.93758 0 717900 -514.93778 -514.93778 0.021084833 -2.5513195 2.8006832 -0.18610915 -514.93778 0 718000 -514.93778 -514.93778 -0.12213726 0.022742149 0.50694078 -0.89609471 -514.93778 0 718100 -514.93778 -514.93778 -0.10438273 -0.16495956 -0.18594016 0.037751532 -514.93778 0 718196 -514.93778 -514.93778 0.0015698732 0.0017422558 0.0019261441 0.0010412196 -514.93778 0 Loop time of 0.698081 on 1 procs for 458 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.930423089 -514.937780006 -514.937780006 Force two-norm initial, final = 0.988054 2.21663e-06 Force max component initial, final = 0.912262 1.52318e-06 Final line search alpha, max atom move = 1 1.52318e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57806 | 0.57806 | 0.57806 | 0.0 | 82.81 Neigh | 0.031838 | 0.031838 | 0.031838 | 0.0 | 4.56 Comm | 0.021468 | 0.021468 | 0.021468 | 0.0 | 3.08 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.11 Other | | 0.06579 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 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 : 718196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718196 -514.71194 -514.71194 409.24828 -143.66442 80.131114 1291.2781 -514.71194 0 718200 -514.71609 -514.71609 -1677.6348 -2064.507 -2636.279 -332.11834 -514.71609 0 718300 -514.72127 -514.72127 17.623136 77.134545 54.859812 -79.124949 -514.72127 0 718400 -514.72133 -514.72133 -5.7395352 -10.493044 -0.17087204 -6.5546895 -514.72133 0 718500 -514.72133 -514.72133 -0.90938232 -1.570648 1.2176161 -2.375115 -514.72133 0 718600 -514.72133 -514.72133 0.84368264 0.80014577 1.0753163 0.65558584 -514.72133 0 718700 -514.72133 -514.72133 -0.014250881 -0.028686938 0.030400073 -0.044465778 -514.72133 0 718800 -514.72133 -514.72133 -0.0031655234 0.0022746706 -0.015054103 0.0032828619 -514.72133 0 718875 -514.72133 -514.72133 0.00032249627 0.00020049677 0.00010345877 0.00066353327 -514.72133 0 Loop time of 1.20395 on 1 procs for 679 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.71193672 -514.721332189 -514.721332189 Force two-norm initial, final = 1.10034 7.89256e-07 Force max component initial, final = 1.02126 5.24769e-07 Final line search alpha, max atom move = 1 5.24769e-07 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0015 | 1.0015 | 1.0015 | 0.0 | 83.19 Neigh | 0.076313 | 0.076313 | 0.076313 | 0.0 | 6.34 Comm | 0.034306 | 0.034306 | 0.034306 | 0.0 | 2.85 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.03 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.10 Other | | 0.09023 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24776 ave 24776 max 24776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24776 Ave neighs/atom = 213.586 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718875 -514.70246 -514.70246 45.93689 14.584833 -28.007286 151.23312 -514.70246 0 718900 -514.70254 -514.70254 -26.963436 -6.382482 -53.968303 -20.539524 -514.70254 0 719000 -514.70256 -514.70256 -0.13042374 0.068501539 -0.52086797 0.061095193 -514.70256 0 719100 -514.70256 -514.70256 -0.3079345 -0.52743858 -0.515436 0.11907107 -514.70256 0 719200 -514.70256 -514.70256 -0.319035 -0.44847437 -0.44599644 -0.062634195 -514.70256 0 719300 -514.70256 -514.70256 0.015597263 0.016206537 0.016019259 0.014565994 -514.70256 0 719400 -514.70256 -514.70256 2.306529e-06 -1.5532063e-05 1.8225437e-05 4.226213e-06 -514.70256 0 719500 -514.70256 -514.70256 -3.0933756e-07 -2.2532944e-07 -4.2106287e-07 -2.8162037e-07 -514.70256 0 719531 -514.70256 -514.70256 2.230237e-08 2.4041635e-08 1.8635633e-08 2.4229841e-08 -514.70256 0 Loop time of 1.57188 on 1 procs for 656 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.702463599 -514.702556858 -514.702556858 Force two-norm initial, final = 0.126751 4.38674e-11 Force max component initial, final = 0.119682 1.91747e-11 Final line search alpha, max atom move = 1 1.91747e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3385 | 1.3385 | 1.3385 | 0.0 | 85.15 Neigh | 0.026088 | 0.026088 | 0.026088 | 0.0 | 1.66 Comm | 0.075794 | 0.075794 | 0.075794 | 0.0 | 4.82 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.03 Modify | 0.0015235 | 0.0015235 | 0.0015235 | 0.0 | 0.10 Other | | 0.1296 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24780 ave 24780 max 24780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24780 Ave neighs/atom = 213.621 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 : 719531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719531 -514.48728 -514.48728 486.97457 -75.563207 144.68187 1391.8051 -514.48728 0 719600 -514.49849 -514.49849 -90.959156 10.276872 -178.43987 -104.71447 -514.49849 0 719700 -514.49866 -514.49866 -6.7030757 -4.350086 -13.621889 -2.1372522 -514.49866 0 719800 -514.49867 -514.49867 0.94221035 3.6074039 1.2979174 -2.0786902 -514.49867 0 719900 -514.49867 -514.49867 0.12776412 -0.26839175 0.34377575 0.30790836 -514.49867 0 720000 -514.49867 -514.49867 -0.034681143 -0.038164555 -0.016241739 -0.049637134 -514.49867 0 720100 -514.49867 -514.49867 -0.0095456596 -0.01352957 -0.0098558287 -0.0052515805 -514.49867 0 720189 -514.49867 -514.49867 0.0020686008 -0.003472938 0.0034729624 0.0062057781 -514.49867 0 Loop time of 0.992551 on 1 procs for 658 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.487281505 -514.498666209 -514.498666209 Force two-norm initial, final = 1.17987 6.48298e-06 Force max component initial, final = 1.10151 4.91163e-06 Final line search alpha, max atom move = 1 4.91163e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84185 | 0.84185 | 0.84185 | 0.0 | 84.82 Neigh | 0.035686 | 0.035686 | 0.035686 | 0.0 | 3.60 Comm | 0.02759 | 0.02759 | 0.02759 | 0.0 | 2.78 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.03 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.10 Other | | 0.08614 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24752 ave 24752 max 24752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24752 Ave neighs/atom = 213.379 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720189 -514.30832 -514.30832 526.3592 13.634873 177.99474 1387.448 -514.30832 0 720200 -514.31619 -514.31619 125.96976 121.11432 117.74896 139.04601 -514.31619 0 720300 -514.32013 -514.32013 -27.695835 -71.230885 44.145533 -56.002154 -514.32013 0 720400 -514.32026 -514.32026 15.338788 24.981317 13.815424 7.2196229 -514.32026 0 720500 -514.32026 -514.32026 -1.0819718 1.3776979 -1.9468478 -2.6767655 -514.32026 0 720600 -514.32026 -514.32026 0.10363922 0.15877946 0.047694884 0.10444333 -514.32026 0 720700 -514.32026 -514.32026 0.12061339 0.083713034 -0.0010340265 0.27916116 -514.32026 0 720796 -514.32026 -514.32026 0.0017369156 0.0032913826 0.001426049 0.00049331511 -514.32026 0 Loop time of 1.1524 on 1 procs for 607 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.308321216 -514.320262071 -514.320262071 Force two-norm initial, final = 1.17426 4.9893e-06 Force max component initial, final = 1.09892 2.60947e-06 Final line search alpha, max atom move = 1 2.60947e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94418 | 0.94418 | 0.94418 | 0.0 | 81.93 Neigh | 0.063978 | 0.063978 | 0.063978 | 0.0 | 5.55 Comm | 0.060933 | 0.060933 | 0.060933 | 0.0 | 5.29 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.09 Other | | 0.08212 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24740 ave 24740 max 24740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24740 Ave neighs/atom = 213.276 Neighbor list builds = 117 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720796 -514.16329 -514.16329 540.40844 123.40972 190.95876 1306.8568 -514.16329 0 720800 -514.16679 -514.16679 -1079.6933 -1940.2211 -2194.0097 895.15093 -514.16679 0 720900 -514.17456 -514.17456 9.0452157 -7.8635439 5.3860134 29.613178 -514.17456 0 721000 -514.17461 -514.17461 4.2251331 5.236906 2.2720384 5.166455 -514.17461 0 721100 -514.17461 -514.17461 0.33050917 -0.11542109 0.13384759 0.97310103 -514.17461 0 721200 -514.17461 -514.17461 0.053513757 0.044916106 0.063897708 0.051727457 -514.17461 0 721300 -514.17461 -514.17461 0.00026577161 -0.00070935184 0.0036339049 -0.0021272383 -514.17461 0 721400 -514.17461 -514.17461 -3.610587e-07 2.4802469e-06 7.3919569e-06 -1.095538e-05 -514.17461 0 721500 -514.17461 -514.17461 -1.8078078e-08 1.1205091e-06 -1.0099868e-06 -1.6475656e-07 -514.17461 0 721575 -514.17461 -514.17461 -1.6125805e-09 1.1825177e-08 1.0580584e-08 -2.7243503e-08 -514.17461 0 Loop time of 1.1227 on 1 procs for 779 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.163292157 -514.174609536 -514.174609536 Force two-norm initial, final = 1.11011 7.31298e-11 Force max component initial, final = 1.03602 2.16008e-11 Final line search alpha, max atom move = 1 2.16008e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87991 | 0.87991 | 0.87991 | 0.0 | 78.37 Neigh | 0.10238 | 0.10238 | 0.10238 | 0.0 | 9.12 Comm | 0.043458 | 0.043458 | 0.043458 | 0.0 | 3.87 Output | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.04 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.09 Other | | 0.09552 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24724 ave 24724 max 24724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24724 Ave neighs/atom = 213.138 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721575 -514.05501 -514.05501 528.20732 233.6466 189.24739 1161.728 -514.05501 0 721600 -514.0627 -514.0627 -279.32793 -142.63388 68.439722 -763.78962 -514.0627 0 721700 -514.06461 -514.06461 -4.6402719 -15.406889 13.617678 -12.131605 -514.06461 0 721800 -514.06462 -514.06462 -1.1184853 -0.3972161 -0.78538162 -2.1728583 -514.06462 0 721900 -514.06462 -514.06462 0.22119484 0.15218957 0.82726837 -0.31587341 -514.06462 0 722000 -514.06462 -514.06462 0.35106696 0.79391376 -0.093557705 0.35284484 -514.06462 0 722100 -514.06462 -514.06462 0.11303722 0.081931496 0.1129292 0.14425095 -514.06462 0 722200 -514.06462 -514.06462 0.00073667963 -0.022540442 0.015523323 0.0092271574 -514.06462 0 722300 -514.06462 -514.06462 -0.00011610112 3.8338862e-05 4.6949323e-05 -0.00043359153 -514.06462 0 722400 -514.06462 -514.06462 -2.8856447e-05 -2.6829825e-05 -3.2292885e-05 -2.744663e-05 -514.06462 0 722500 -514.06462 -514.06462 3.5157316e-09 9.6689301e-08 -2.0587725e-08 -6.5554381e-08 -514.06462 0 722519 -514.06462 -514.06462 -1.3391544e-08 -1.6344896e-08 -1.587351e-08 -7.9562249e-09 -514.06462 0 Loop time of 1.25659 on 1 procs for 944 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.055014817 -514.06461803 -514.06461803 Force two-norm initial, final = 1.00037 2.26713e-11 Force max component initial, final = 0.92187 1.29822e-11 Final line search alpha, max atom move = 1 1.29822e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0443 | 1.0443 | 1.0443 | 0.0 | 83.11 Neigh | 0.042026 | 0.042026 | 0.042026 | 0.0 | 3.34 Comm | 0.05793 | 0.05793 | 0.05793 | 0.0 | 4.61 Output | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.03 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.09 Other | | 0.1108 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24701 ave 24701 max 24701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24701 Ave neighs/atom = 212.94 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722519 -513.98184 -513.98184 475.43676 300.73122 168.07225 957.50681 -513.98184 0 722600 -513.98833 -513.98833 -16.239017 24.421926 -75.492171 2.3531933 -513.98833 0 722700 -513.98873 -513.98873 13.688197 2.5662023 23.199639 15.29875 -513.98873 0 722800 -513.98879 -513.98879 -6.0398673 -1.318316 -16.428424 -0.37286197 -513.98879 0 722900 -513.98879 -513.98879 1.4665767 -2.0766166 0.20334232 6.2730044 -513.98879 0 723000 -513.98879 -513.98879 -0.15366194 -0.18334317 -0.14022194 -0.13742072 -513.98879 0 723100 -513.98879 -513.98879 -0.079406916 -0.01021484 -0.15926311 -0.068742795 -513.98879 0 723200 -513.98879 -513.98879 -0.10474195 -0.065255745 -0.20747719 -0.041492927 -513.98879 0 723300 -513.98879 -513.98879 0.0047339622 -0.011012233 0.018417761 0.0067963581 -513.98879 0 723400 -513.98879 -513.98879 0.00042656396 4.0583234e-05 0.00086437886 0.00037472979 -513.98879 0 723500 -513.98879 -513.98879 4.7745981e-06 -3.9105308e-05 9.077306e-06 4.4351796e-05 -513.98879 0 723600 -513.98879 -513.98879 -9.4279766e-08 -5.9192451e-07 5.6678566e-07 -2.5770045e-07 -513.98879 0 723696 -513.98879 -513.98879 1.5981964e-09 1.0353293e-09 1.6174397e-09 2.1418203e-09 -513.98879 0 Loop time of 1.89533 on 1 procs for 1177 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.981835742 -513.988793525 -513.988793525 Force two-norm initial, final = 0.844497 3.70114e-12 Force max component initial, final = 0.760568 1.7016e-12 Final line search alpha, max atom move = 1 1.7016e-12 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5013 | 1.5013 | 1.5013 | 0.0 | 79.21 Neigh | 0.16403 | 0.16403 | 0.16403 | 0.0 | 8.65 Comm | 0.06628 | 0.06628 | 0.06628 | 0.0 | 3.50 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.03 Modify | 0.0022557 | 0.0022557 | 0.0022557 | 0.0 | 0.12 Other | | 0.161 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24690 ave 24690 max 24690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24690 Ave neighs/atom = 212.845 Neighbor list builds = 179 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723696 -513.93812 -513.93812 372.97191 291.32725 126.35764 701.23086 -513.93812 0 723700 -513.93902 -513.93902 -435.77324 -1210.5151 -731.41205 634.60746 -513.93902 0 723800 -513.94202 -513.94202 -13.245198 -4.090425 -2.1226879 -33.522482 -513.94202 0 723900 -513.94204 -513.94204 4.9310531 3.0391045 -1.7399128 13.493968 -513.94204 0 724000 -513.94205 -513.94205 0.23949613 -1.7763032 5.5844252 -3.0896336 -513.94205 0 724100 -513.94205 -513.94205 0.56073222 2.0518976 0.19863509 -0.56833602 -513.94205 0 724164 -513.94205 -513.94205 0.18208988 0.22515514 0.21852026 0.10259425 -513.94205 0 Loop time of 0.764511 on 1 procs for 468 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.938121093 -513.942047203 -513.942047203 Force two-norm initial, final = 0.636304 0.000274451 Force max component initial, final = 0.557509 0.000179116 Final line search alpha, max atom move = 1 0.000179116 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63159 | 0.63159 | 0.63159 | 0.0 | 82.61 Neigh | 0.043218 | 0.043218 | 0.043218 | 0.0 | 5.65 Comm | 0.025563 | 0.025563 | 0.025563 | 0.0 | 3.34 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.03 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.13 Other | | 0.06288 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24658 ave 24658 max 24658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24658 Ave neighs/atom = 212.569 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 : 724164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724164 -513.91678 -513.91678 227.89105 203.76689 70.806659 409.0996 -513.91678 0 724200 -513.91795 -513.91795 21.835686 2.5095665 36.28084 26.716652 -513.91795 0 724300 -513.91815 -513.91815 12.654727 2.9594771 33.005594 1.9991118 -513.91815 0 724400 -513.91818 -513.91818 -0.74175536 -1.6083253 4.339364 -4.9563048 -513.91818 0 724500 -513.91819 -513.91819 0.48073129 1.1143917 0.96896716 -0.64116497 -513.91819 0 724600 -513.91819 -513.91819 -0.030493225 -0.36882358 -0.009701454 0.28704536 -513.91819 0 724700 -513.91819 -513.91819 0.023178901 0.03187683 0.018269607 0.019390265 -513.91819 0 724800 -513.91819 -513.91819 0.00024856786 -4.1490986e-05 0.00086541638 -7.8221811e-05 -513.91819 0 724900 -513.91819 -513.91819 -6.3417175e-07 7.6566362e-05 6.4773081e-05 -0.00014324196 -513.91819 0 725000 -513.91819 -513.91819 -5.2126109e-08 -5.8914332e-09 -6.4538632e-08 -8.5948261e-08 -513.91819 0 725022 -513.91819 -513.91819 -5.5073005e-08 -2.5643686e-11 -1.0466047e-07 -6.0532901e-08 -513.91819 0 Loop time of 1.5255 on 1 procs for 858 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.916779604 -513.918188868 -513.918188868 Force two-norm initial, final = 0.381453 9.68796e-11 Force max component initial, final = 0.325484 8.33042e-11 Final line search alpha, max atom move = 1 8.33042e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2136 | 1.2136 | 1.2136 | 0.0 | 79.55 Neigh | 0.10699 | 0.10699 | 0.10699 | 0.0 | 7.01 Comm | 0.062144 | 0.062144 | 0.062144 | 0.0 | 4.07 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.03 Modify | 0.001554 | 0.001554 | 0.001554 | 0.0 | 0.10 Other | | 0.1408 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24653 ave 24653 max 24653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24653 Ave neighs/atom = 212.526 Neighbor list builds = 156 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725022 -513.91254 -513.91254 57.5655 63.538728 8.0329153 101.12486 -513.91254 0 725100 -513.91267 -513.91267 -1.3975558 14.086088 -7.3071946 -10.971561 -513.91267 0 725200 -513.91268 -513.91268 0.5282566 -1.3055875 2.4518239 0.43853342 -513.91268 0 725300 -513.91268 -513.91268 0.25724145 0.55321072 -0.05668915 0.27520279 -513.91268 0 725400 -513.91268 -513.91268 -0.0059392493 0.013032627 -0.0022292423 -0.028621132 -513.91268 0 725500 -513.91268 -513.91268 -0.0039534658 -0.0036940028 -0.01004911 0.0018827155 -513.91268 0 725510 -513.91268 -513.91268 -0.020662106 -0.011137142 -0.025364996 -0.025484179 -513.91268 0 Loop time of 1.11504 on 1 procs for 488 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.912541179 -513.912682322 -513.912682322 Force two-norm initial, final = 0.100299 3.359e-05 Force max component initial, final = 0.0804907 2.02847e-05 Final line search alpha, max atom move = 1 2.02847e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92724 | 0.92724 | 0.92724 | 0.0 | 83.16 Neigh | 0.025426 | 0.025426 | 0.025426 | 0.0 | 2.28 Comm | 0.079303 | 0.079303 | 0.079303 | 0.0 | 7.11 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.09 Other | | 0.08189 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24633 ave 24633 max 24633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24633 Ave neighs/atom = 212.353 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 : 725510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725510 -513.92387 -513.92387 -118.71593 -92.382157 -56.042187 -207.72345 -513.92387 0 725600 -513.92426 -513.92426 12.530422 7.5141852 19.529379 10.5477 -513.92426 0 725700 -513.92427 -513.92427 -1.6490152 -6.5460175 4.8898036 -3.2908319 -513.92427 0 725800 -513.92428 -513.92428 -0.10093548 -0.37719015 -0.32122003 0.39560374 -513.92428 0 725900 -513.92428 -513.92428 0.25684384 -0.16073108 0.68107552 0.25018709 -513.92428 0 726000 -513.92428 -513.92428 -0.00024761587 0.01326297 0.0027740037 -0.016779821 -513.92428 0 726100 -513.92428 -513.92428 -0.00016235789 0.00041463868 -0.00036258764 -0.00053912472 -513.92428 0 726200 -513.92428 -513.92428 -4.3458302e-06 -4.831943e-06 -2.1871255e-06 -6.018422e-06 -513.92428 0 726253 -513.92428 -513.92428 -9.445279e-08 -9.4555001e-07 7.6862932e-07 -1.0643768e-07 -513.92428 0 Loop time of 1.54854 on 1 procs for 743 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.923866752 -513.924281068 -513.924281068 Force two-norm initial, final = 0.193735 1.20523e-09 Force max component initial, final = 0.165356 7.5255e-10 Final line search alpha, max atom move = 1 7.5255e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3004 | 1.3004 | 1.3004 | 0.0 | 83.98 Neigh | 0.078658 | 0.078658 | 0.078658 | 0.0 | 5.08 Comm | 0.04562 | 0.04562 | 0.04562 | 0.0 | 2.95 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0013626 | 0.0013626 | 0.0013626 | 0.0 | 0.09 Other | | 0.1222 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24653 ave 24653 max 24653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24653 Ave neighs/atom = 212.526 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726253 -513.95325 -513.95325 -284.06092 -227.2301 -117.56223 -507.39042 -513.95325 0 726300 -513.9552 -513.9552 19.056491 45.70941 32.300373 -20.84031 -513.9552 0 726400 -513.95542 -513.95542 -5.2004926 -4.0935041 -6.6013632 -4.9066104 -513.95542 0 726500 -513.95543 -513.95543 -0.044490336 -0.49383837 1.2786599 -0.91829256 -513.95543 0 726600 -513.95543 -513.95543 -0.89954737 -0.46122922 -1.649782 -0.58763093 -513.95543 0 726700 -513.95543 -513.95543 -0.010820812 -0.037149516 -0.11429452 0.11898161 -513.95543 0 726800 -513.95543 -513.95543 2.2342724e-05 -0.00011118988 -2.7487848e-05 0.0002057059 -513.95543 0 726900 -513.95543 -513.95543 4.3795479e-06 -2.5650325e-05 4.4328104e-05 -5.5391349e-06 -513.95543 0 727000 -513.95543 -513.95543 -5.3758262e-09 8.8862615e-08 -9.7032374e-08 -7.9577197e-09 -513.95543 0 727013 -513.95543 -513.95543 7.7713821e-08 1.9596309e-07 1.8716415e-07 -1.4998577e-07 -513.95543 0 Loop time of 1.86321 on 1 procs for 760 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.953253104 -513.955430187 -513.955430187 Force two-norm initial, final = 0.468392 2.56696e-10 Force max component initial, final = 0.403813 1.55888e-10 Final line search alpha, max atom move = 1 1.55888e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5418 | 1.5418 | 1.5418 | 0.0 | 82.75 Neigh | 0.050293 | 0.050293 | 0.050293 | 0.0 | 2.70 Comm | 0.11317 | 0.11317 | 0.11317 | 0.0 | 6.07 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.02 Modify | 0.0015335 | 0.0015335 | 0.0015335 | 0.0 | 0.08 Other | | 0.1561 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24697 ave 24697 max 24697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24697 Ave neighs/atom = 212.905 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727013 -514.00648 -514.00648 -422.40513 -307.64067 -172.06708 -787.50763 -514.00648 0 727100 -514.01132 -514.01132 123.48482 122.60094 154.3563 93.497236 -514.01132 0 727200 -514.01151 -514.01151 -4.2432706 -11.047498 -19.064307 17.381994 -514.01151 0 727300 -514.01152 -514.01152 -2.2318099 -2.0703133 -3.0624705 -1.5626461 -514.01152 0 727400 -514.01152 -514.01152 0.27249345 0.20114232 0.49272541 0.12361261 -514.01152 0 727500 -514.01152 -514.01152 0.097011412 0.25225403 0.06026187 -0.02148166 -514.01152 0 727600 -514.01152 -514.01152 -0.16690499 -0.27802264 0.06436681 -0.28705912 -514.01152 0 727700 -514.01152 -514.01152 0.072955745 -0.0061617746 0.19324264 0.031786368 -514.01152 0 727800 -514.01152 -514.01152 -5.9855612e-05 0.0048437221 -0.0041352462 -0.00088804275 -514.01152 0 727900 -514.01152 -514.01152 0.00011920228 0.0002392056 1.3640643e-05 0.0001047606 -514.01152 0 728000 -514.01152 -514.01152 1.3729442e-07 2.2792363e-07 1.4468424e-07 3.92754e-08 -514.01152 0 728035 -514.01152 -514.01152 3.6510771e-08 5.1898297e-08 2.5520956e-08 3.2113058e-08 -514.01152 0 Loop time of 2.04095 on 1 procs for 1022 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.006482125 -514.011523358 -514.011523358 Force two-norm initial, final = 0.712305 8.26745e-11 Force max component initial, final = 0.62641 4.12527e-11 Final line search alpha, max atom move = 1 4.12527e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7078 | 1.7078 | 1.7078 | 0.0 | 83.68 Neigh | 0.11342 | 0.11342 | 0.11342 | 0.0 | 5.56 Comm | 0.068127 | 0.068127 | 0.068127 | 0.0 | 3.34 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.02 Modify | 0.0016079 | 0.0016079 | 0.0016079 | 0.0 | 0.08 Other | | 0.1496 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24721 ave 24721 max 24721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24721 Ave neighs/atom = 213.112 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728035 -514.09069 -514.09069 -525.28404 -320.15891 -212.9924 -1042.7008 -514.09069 0 728100 -514.09847 -514.09847 -15.277377 23.649192 -21.349045 -48.132277 -514.09847 0 728200 -514.09904 -514.09904 6.6146303 3.3192048 8.7885551 7.7361311 -514.09904 0 728300 -514.09904 -514.09904 3.4056105 -0.058075839 8.6783034 1.5966039 -514.09904 0 728400 -514.09905 -514.09905 -0.49069923 -4.4230377 1.6878825 1.2630575 -514.09905 0 728500 -514.09905 -514.09905 2.2701706 0.69893176 0.56025475 5.5513254 -514.09905 0 728600 -514.09905 -514.09905 -0.33588526 0.24425046 -0.90560624 -0.34629999 -514.09905 0 728700 -514.09905 -514.09905 0.034016334 -0.12951513 0.3336619 -0.10209777 -514.09905 0 728800 -514.09905 -514.09905 -0.13284448 -0.1629633 -0.14686 -0.088710147 -514.09905 0 728842 -514.09905 -514.09905 -0.0017387151 -0.0064804446 -0.0096442649 0.010908564 -514.09905 0 Loop time of 1.81463 on 1 procs for 807 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.090693237 -514.09904651 -514.09904651 Force two-norm initial, final = 0.91982 1.28683e-05 Force max component initial, final = 0.828736 8.6685e-06 Final line search alpha, max atom move = 1 8.6685e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.468 | 1.468 | 1.468 | 0.0 | 80.90 Neigh | 0.10139 | 0.10139 | 0.10139 | 0.0 | 5.59 Comm | 0.064434 | 0.064434 | 0.064434 | 0.0 | 3.55 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.02 Modify | 0.00125 | 0.00125 | 0.00125 | 0.0 | 0.07 Other | | 0.1792 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24747 ave 24747 max 24747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24747 Ave neighs/atom = 213.336 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728842 -514.21183 -514.21183 -593.61586 -271.27588 -232.70122 -1276.8705 -514.21183 0 728900 -514.22285 -514.22285 29.703663 125.97567 -141.60408 104.7394 -514.22285 0 729000 -514.22327 -514.22327 -3.6646516 4.2265483 -5.7081054 -9.5123976 -514.22327 0 729100 -514.22329 -514.22329 -0.6339667 -0.57936053 -0.72578516 -0.59675442 -514.22329 0 729200 -514.22329 -514.22329 -0.01751893 -0.0016879961 0.0074483272 -0.05831712 -514.22329 0 729210 -514.22329 -514.22329 -0.00044430479 -0.007499039 -0.011661091 0.017827216 -514.22329 0 Loop time of 0.939759 on 1 procs for 368 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.211834104 -514.223285508 -514.223285508 Force two-norm initial, final = 1.09947 2.73492e-05 Force max component initial, final = 1.01386 1.41527e-05 Final line search alpha, max atom move = 1 1.41527e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67691 | 0.67691 | 0.67691 | 0.0 | 72.03 Neigh | 0.17259 | 0.17259 | 0.17259 | 0.0 | 18.36 Comm | 0.021572 | 0.021572 | 0.021572 | 0.0 | 2.30 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.07 Other | | 0.06782 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24763 ave 24763 max 24763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24763 Ave neighs/atom = 213.474 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729210 -514.37259 -514.37259 -628.69099 -182.02814 -230.56744 -1473.4774 -514.37259 0 729300 -514.38603 -514.38603 -143.96168 -51.772149 -265.20944 -114.90344 -514.38603 0 729400 -514.38616 -514.38616 -1.6197371 9.9697656 -8.5947563 -6.2342205 -514.38616 0 729500 -514.38617 -514.38617 0.74156892 -3.2558228 0.94002948 4.5405 -514.38617 0 729600 -514.38617 -514.38617 0.41052863 0.16962153 0.6921745 0.36978987 -514.38617 0 729700 -514.38617 -514.38617 -0.016718294 0.039866933 -0.073099181 -0.016922633 -514.38617 0 729800 -514.38617 -514.38617 -0.013721453 -0.014290316 -0.045026515 0.018152473 -514.38617 0 729900 -514.38617 -514.38617 0.011019982 0.0024434232 0.017736619 0.012879902 -514.38617 0 729994 -514.38617 -514.38617 -3.1088131e-07 -7.1173226e-09 2.2611975e-07 -1.1516463e-06 -514.38617 0 Loop time of 2.47263 on 1 procs for 784 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.372589483 -514.386172331 -514.386172331 Force two-norm initial, final = 1.2469 5.01636e-09 Force max component initial, final = 1.16873 1.28549e-09 Final line search alpha, max atom move = 1 1.28549e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0795 | 2.0795 | 2.0795 | 0.0 | 84.10 Neigh | 0.12432 | 0.12432 | 0.12432 | 0.0 | 5.03 Comm | 0.092388 | 0.092388 | 0.092388 | 0.0 | 3.74 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.01 Modify | 0.013854 | 0.013854 | 0.013854 | 0.0 | 0.56 Other | | 0.1623 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24787 ave 24787 max 24787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24787 Ave neighs/atom = 213.681 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729994 -514.57055 -514.57055 -631.82222 -83.329199 -209.92339 -1602.2141 -514.57055 0 730000 -514.5779 -514.5779 167.71138 109.57924 259.15588 134.39903 -514.5779 0 730100 -514.58454 -514.58454 -7.2217874 -11.971719 -11.50824 1.8145962 -514.58454 0 730200 -514.58474 -514.58474 1.7329242 12.080483 -5.9296297 -0.95208062 -514.58474 0 730300 -514.58474 -514.58474 -1.9133903 -1.3432752 -2.1136198 -2.2832759 -514.58474 0 730400 -514.58474 -514.58474 -0.00097155314 0.0050325448 0.0093469682 -0.017294172 -514.58474 0 730500 -514.58474 -514.58474 -0.0010126477 -0.0013832969 -0.00098696156 -0.0006676847 -514.58474 0 730600 -514.58474 -514.58474 -8.9427856e-05 -6.8029364e-05 -9.2053227e-05 -0.00010820098 -514.58474 0 730700 -514.58474 -514.58474 5.1367454e-06 5.2934946e-06 4.6293163e-06 5.4874252e-06 -514.58474 0 730794 -514.58474 -514.58474 -4.1641231e-08 -4.1655292e-08 -3.8153731e-08 -4.5114671e-08 -514.58474 0 Loop time of 2.26846 on 1 procs for 800 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.570551478 -514.584741008 -514.584741008 Force two-norm initial, final = 1.34338 6.09202e-11 Force max component initial, final = 1.2695 3.57438e-11 Final line search alpha, max atom move = 1 3.57438e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9155 | 1.9155 | 1.9155 | 0.0 | 84.44 Neigh | 0.078991 | 0.078991 | 0.078991 | 0.0 | 3.48 Comm | 0.065381 | 0.065381 | 0.065381 | 0.0 | 2.88 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.02 Modify | 0.0084763 | 0.0084763 | 0.0084763 | 0.0 | 0.37 Other | | 0.1998 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 126 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730794 -514.79737 -514.79737 -597.55258 9.6777766 -165.01778 -1637.3177 -514.79737 0 730800 -514.8047 -514.8047 165.99872 112.55089 214.15037 171.2949 -514.8047 0 730900 -514.8101 -514.8101 -90.424067 -159.68656 34.00873 -145.59437 -514.8101 0 731000 -514.81053 -514.81053 2.6361593 -15.594948 17.059954 6.4434711 -514.81053 0 731100 -514.81055 -514.81055 3.9922055 6.5030827 1.2076512 4.2658827 -514.81055 0 731200 -514.81055 -514.81055 0.86235493 -1.3380417 3.2704849 0.65462167 -514.81055 0 731300 -514.81055 -514.81055 0.1736177 0.36510627 -0.27768834 0.43343517 -514.81055 0 731400 -514.81055 -514.81055 -0.013642649 -0.015724733 -0.10173786 0.076534647 -514.81055 0 731437 -514.81055 -514.81055 -0.02048171 -0.0139949 -0.026457267 -0.020992963 -514.81055 0 Loop time of 1.64673 on 1 procs for 643 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.797373735 -514.810554305 -514.810554305 Force two-norm initial, final = 1.36711 3.40383e-05 Force max component initial, final = 1.29608 2.09297e-05 Final line search alpha, max atom move = 1 2.09297e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1607 | 1.1607 | 1.1607 | 0.0 | 70.49 Neigh | 0.23116 | 0.23116 | 0.23116 | 0.0 | 14.04 Comm | 0.064751 | 0.064751 | 0.064751 | 0.0 | 3.93 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.02 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.07 Other | | 0.1887 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 190 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731437 -515.03958 -515.03958 -528.52661 79.369727 -91.823809 -1573.1258 -515.03958 0 731500 -515.04997 -515.04997 -123.62385 -200.72198 -71.327645 -98.821927 -515.04997 0 731600 -515.05058 -515.05058 2.259729 1.8162648 3.5736949 1.3892273 -515.05058 0 731700 -515.05059 -515.05059 3.5175216 3.82138 3.9255637 2.8056211 -515.05059 0 731800 -515.05059 -515.05059 -0.55311971 -1.5988063 1.1992714 -1.2598242 -515.05059 0 731900 -515.05059 -515.05059 -0.00021570866 4.4678617e-05 0.0017457147 -0.0024375193 -515.05059 0 732000 -515.05059 -515.05059 1.1254793e-05 -2.496307e-05 7.99337e-05 -2.1206251e-05 -515.05059 0 732100 -515.05059 -515.05059 -1.2820646e-06 -8.6262198e-07 -2.2602426e-06 -7.233293e-07 -515.05059 0 732196 -515.05059 -515.05059 6.5603052e-09 3.0639923e-09 4.9464374e-09 1.1670486e-08 -515.05059 0 Loop time of 1.80165 on 1 procs for 759 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.039576147 -515.050587165 -515.050587165 Force two-norm initial, final = 1.31212 1.28048e-11 Force max component initial, final = 1.24427 9.23158e-12 Final line search alpha, max atom move = 1 9.23158e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4803 | 1.4803 | 1.4803 | 0.0 | 82.16 Neigh | 0.054043 | 0.054043 | 0.054043 | 0.0 | 3.00 Comm | 0.065829 | 0.065829 | 0.065829 | 0.0 | 3.65 Output | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.02 Modify | 0.0013587 | 0.0013587 | 0.0013587 | 0.0 | 0.08 Other | | 0.1997 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24846 ave 24846 max 24846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24846 Ave neighs/atom = 214.19 Neighbor list builds = 107 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732196 -515.28108 -515.28108 -437.12203 106.01338 6.2286461 -1423.6081 -515.28108 0 732200 -515.28609 -515.28609 -731.73569 -862.9281 -342.03906 -990.2399 -515.28609 0 732300 -515.28937 -515.28937 14.214469 11.52399 20.989347 10.130071 -515.28937 0 732400 -515.28942 -515.28942 4.3554234 6.7791132 -2.8959673 9.1831243 -515.28942 0 732500 -515.28942 -515.28942 0.19985424 0.3056668 -0.057983163 0.35187907 -515.28942 0 732600 -515.28942 -515.28942 -0.3686644 -0.40150135 -0.18523794 -0.5192539 -515.28942 0 732700 -515.28942 -515.28942 0.00014672712 -0.0012346119 0.00057004158 0.0011047517 -515.28942 0 732800 -515.28942 -515.28942 0.0004041148 0.00056807029 0.00027725331 0.0003670208 -515.28942 0 732888 -515.28942 -515.28942 4.4687063e-08 -5.7656927e-07 1.0670543e-06 -3.5642387e-07 -515.28942 0 Loop time of 1.4676 on 1 procs for 692 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.281077508 -515.289421539 -515.289421539 Force two-norm initial, final = 1.18904 1.073e-09 Force max component initial, final = 1.12531 8.43142e-10 Final line search alpha, max atom move = 1 8.43142e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2318 | 1.2318 | 1.2318 | 0.0 | 83.93 Neigh | 0.080377 | 0.080377 | 0.080377 | 0.0 | 5.48 Comm | 0.047582 | 0.047582 | 0.047582 | 0.0 | 3.24 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.08 Other | | 0.1065 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24842 ave 24842 max 24842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24842 Ave neighs/atom = 214.155 Neighbor list builds = 91 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732888 -515.50599 -515.50599 -338.95619 77.596081 119.35604 -1213.8207 -515.50599 0 732900 -515.51053 -515.51053 -13.763996 130.25313 -154.86148 -16.683637 -515.51053 0 733000 -515.51172 -515.51172 26.655615 114.21291 7.5569057 -41.802974 -515.51172 0 733100 -515.51174 -515.51174 -0.33945021 -2.2302791 1.2747085 -0.06277999 -515.51174 0 733200 -515.51174 -515.51174 -0.28518243 -1.5249278 1.2603548 -0.59097424 -515.51174 0 733300 -515.51174 -515.51174 0.30358454 0.306081 0.10977178 0.49490085 -515.51174 0 733400 -515.51174 -515.51174 0.15779878 0.18067401 0.18350595 0.10921638 -515.51174 0 733500 -515.51174 -515.51174 0.0091591649 4.8880982e-05 0.037463922 -0.010035308 -515.51174 0 733600 -515.51174 -515.51174 0.021808905 0.025488467 0.016511034 0.023427216 -515.51174 0 733700 -515.51174 -515.51174 4.9662678e-06 -6.4592767e-06 8.5120136e-06 1.2846066e-05 -515.51174 0 733800 -515.51174 -515.51174 -7.6081212e-07 -1.1838723e-06 -4.0002332e-07 -6.9854073e-07 -515.51174 0 733891 -515.51174 -515.51174 -6.0830917e-09 -3.1941002e-08 2.8742176e-09 1.0817509e-08 -515.51174 0 Loop time of 2.13131 on 1 procs for 1003 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.505992117 -515.511743336 -515.511743336 Force two-norm initial, final = 1.01977 2.70146e-11 Force max component initial, final = 0.959051 2.52252e-11 Final line search alpha, max atom move = 1 2.52252e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8011 | 1.8011 | 1.8011 | 0.0 | 84.51 Neigh | 0.067467 | 0.067467 | 0.067467 | 0.0 | 3.17 Comm | 0.0745 | 0.0745 | 0.0745 | 0.0 | 3.50 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.02 Modify | 0.0014834 | 0.0014834 | 0.0014834 | 0.0 | 0.07 Other | | 0.1864 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733891 -515.70087 -515.70087 -247.91314 -5.0918982 235.34167 -973.98919 -515.70087 0 733900 -515.70372 -515.70372 -593.31842 -423.0213 -744.13426 -612.79969 -515.70372 0 734000 -515.70446 -515.70446 0.22724059 -7.4403333 8.219743 -0.097687873 -515.70446 0 734100 -515.70446 -515.70446 3.1932673 5.3893113 3.0337975 1.1566931 -515.70446 0 734200 -515.70446 -515.70446 -2.5260524 0.61269152 -3.6877754 -4.5030734 -515.70446 0 734300 -515.70446 -515.70446 0.0074250573 0.012024386 0.010663481 -0.00041269603 -515.70446 0 734400 -515.70446 -515.70446 -4.730742e-05 0.001893889 0.0014185569 -0.0034543682 -515.70446 0 734497 -515.70446 -515.70446 3.3356057e-06 5.9858029e-06 2.825641e-06 1.1953731e-06 -515.70446 0 Loop time of 1.719 on 1 procs for 606 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.700874054 -515.704464718 -515.704464718 Force two-norm initial, final = 0.836363 9.35024e-09 Force max component initial, final = 0.769325 4.72667e-09 Final line search alpha, max atom move = 1 4.72667e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4621 | 1.4621 | 1.4621 | 0.0 | 85.06 Neigh | 0.046349 | 0.046349 | 0.046349 | 0.0 | 2.70 Comm | 0.044365 | 0.044365 | 0.044365 | 0.0 | 2.58 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.02 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.06 Other | | 0.1648 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 214.207 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 : 734497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734497 -515.85614 -515.85614 -171.63284 -128.65878 343.14946 -729.3892 -515.85614 0 734500 -515.8566 -515.8566 -24.772458 667.47897 -915.88862 174.09228 -515.8566 0 734600 -515.85813 -515.85813 -15.772462 -22.177648 -21.589484 -3.550255 -515.85813 0 734700 -515.85814 -515.85814 -2.980813 -7.2227079 1.2689106 -2.9886418 -515.85814 0 734800 -515.85814 -515.85814 -1.8882215 -2.8217946 -2.7820165 -0.060853302 -515.85814 0 734900 -515.85814 -515.85814 0.16243288 0.14734313 0.91830062 -0.5783451 -515.85814 0 735000 -515.85814 -515.85814 0.032128118 0.014639849 -0.097182312 0.17892682 -515.85814 0 735100 -515.85814 -515.85814 -0.0056339127 -0.0031830647 -0.0055482848 -0.0081703885 -515.85814 0 735200 -515.85814 -515.85814 -0.00051825967 -0.0010306124 -0.00091672525 0.00039255862 -515.85814 0 735300 -515.85814 -515.85814 -1.6510872e-09 2.1634922e-06 -4.1669388e-06 1.9984934e-06 -515.85814 0 735331 -515.85814 -515.85814 -6.8224244e-08 7.2983562e-09 5.2155634e-10 -2.1249264e-07 -515.85814 0 Loop time of 2.22331 on 1 procs for 834 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.85613968 -515.858136763 -515.858136763 Force two-norm initial, final = 0.677224 1.7268e-10 Force max component initial, final = 0.576011 1.67833e-10 Final line search alpha, max atom move = 1 1.67833e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8874 | 1.8874 | 1.8874 | 0.0 | 84.89 Neigh | 0.047945 | 0.047945 | 0.047945 | 0.0 | 2.16 Comm | 0.078371 | 0.078371 | 0.078371 | 0.0 | 3.52 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.02 Modify | 0.0013607 | 0.0013607 | 0.0013607 | 0.0 | 0.06 Other | | 0.2079 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24856 ave 24856 max 24856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24856 Ave neighs/atom = 214.276 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735331 -515.96663 -515.96663 -110.84844 -271.46244 434.77183 -495.85472 -515.96663 0 735400 -515.96758 -515.96758 -45.255133 -17.577419 -14.698042 -103.48994 -515.96758 0 735500 -515.96759 -515.96759 1.335665 0.8365988 2.4534825 0.71691365 -515.96759 0 735600 -515.96759 -515.96759 0.14170638 0.17570642 0.16131656 0.088096162 -515.96759 0 735700 -515.96759 -515.96759 0.037500161 0.041354235 0.031054562 0.040091686 -515.96759 0 735800 -515.96759 -515.96759 6.1747635e-06 1.6693105e-05 6.76097e-06 -4.9297845e-06 -515.96759 0 735883 -515.96759 -515.96759 1.0965165e-07 4.9822564e-08 1.7672943e-07 1.0240294e-07 -515.96759 0 Loop time of 1.38644 on 1 procs for 552 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.966631552 -515.967587653 -515.967587653 Force two-norm initial, final = 0.5813 1.6712e-10 Force max component initial, final = 0.391538 1.39511e-10 Final line search alpha, max atom move = 1 1.39511e-10 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1197 | 1.1197 | 1.1197 | 0.0 | 80.76 Neigh | 0.06728 | 0.06728 | 0.06728 | 0.0 | 4.85 Comm | 0.045367 | 0.045367 | 0.045367 | 0.0 | 3.27 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.07 Other | | 0.1529 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735883 -516.03156 -516.03156 -62.332525 -409.37081 504.94308 -282.56984 -516.03156 0 735900 -516.0319 -516.0319 -20.757706 -14.708256 -9.9404044 -37.624457 -516.0319 0 736000 -516.03194 -516.03194 -0.0079918346 0.029677275 -0.61249117 0.55883839 -516.03194 0 736100 -516.03194 -516.03194 -0.032821495 -0.19816947 0.12028155 -0.02057656 -516.03194 0 736200 -516.03194 -516.03194 -0.11233099 0.030670041 -0.18970704 -0.17795596 -516.03194 0 736300 -516.03194 -516.03194 0.0033593916 0.0022881399 0.010189556 -0.0023995208 -516.03194 0 736400 -516.03194 -516.03194 0.00027759198 -5.2123027e-05 -0.00070244878 0.0015873477 -516.03194 0 736500 -516.03194 -516.03194 9.6086029e-07 4.2197818e-06 -1.1731688e-06 -1.6403214e-07 -516.03194 0 736598 -516.03194 -516.03194 1.1568791e-07 1.3737904e-07 9.9185759e-08 1.1049893e-07 -516.03194 0 Loop time of 1.74751 on 1 procs for 715 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.031561199 -516.031941894 -516.031941894 Force two-norm initial, final = 0.565936 1.69206e-10 Force max component initial, final = 0.398687 1.08487e-10 Final line search alpha, max atom move = 1 1.08487e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5164 | 1.5164 | 1.5164 | 0.0 | 86.77 Neigh | 0.019527 | 0.019527 | 0.019527 | 0.0 | 1.12 Comm | 0.033976 | 0.033976 | 0.033976 | 0.0 | 1.94 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.02 Modify | 0.0013299 | 0.0013299 | 0.0013299 | 0.0 | 0.08 Other | | 0.176 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24908 ave 24908 max 24908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24908 Ave neighs/atom = 214.724 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 : 736598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736598 -516.05403 -516.05403 -22.00513 -520.47719 550.0917 -95.629901 -516.05403 0 736600 -516.05414 -516.05414 -16.573344 -9.257565 -32.34113 -8.1213389 -516.05414 0 736700 -516.05418 -516.05418 -0.15032469 0.21507976 -0.64675845 -0.019295383 -516.05418 0 736763 -516.05418 -516.05418 -0.093476891 -0.13963138 -0.023980807 -0.11681848 -516.05418 0 Loop time of 0.526146 on 1 procs for 165 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.054029414 -516.054183052 -516.054183052 Force two-norm initial, final = 0.603479 0.000181457 Force max component initial, final = 0.434319 0.000110272 Final line search alpha, max atom move = 1 0.000110272 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45458 | 0.45458 | 0.45458 | 0.0 | 86.40 Neigh | 0.0064504 | 0.0064504 | 0.0064504 | 0.0 | 1.23 Comm | 0.0088272 | 0.0088272 | 0.0088272 | 0.0 | 1.68 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.06 Other | | 0.05588 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 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 : 736763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736763 -516.04025 -516.04025 13.580448 -588.25258 568.11251 60.881404 -516.04025 0 736800 -516.0404 -516.0404 -4.3415986 -5.692476 -2.6041254 -4.7281944 -516.0404 0 736900 -516.0404 -516.0404 0.17756926 0.1880979 0.10386688 0.24074299 -516.0404 0 737000 -516.0404 -516.0404 0.0082939013 0.012035375 0.043719266 -0.030872937 -516.0404 0 737100 -516.0404 -516.0404 2.7725015e-05 -0.00029236854 0.00053122925 -0.00015568567 -516.0404 0 737200 -516.0404 -516.0404 -2.5885147e-07 -1.9648514e-07 -3.6933718e-07 -2.1073211e-07 -516.0404 0 737209 -516.0404 -516.0404 9.5452052e-08 1.5061833e-07 -9.3918064e-08 2.2965589e-07 -516.0404 0 Loop time of 1.31208 on 1 procs for 446 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.040251991 -516.04040193 -516.04040193 Force two-norm initial, final = 0.647816 2.30212e-10 Force max component initial, final = 0.464443 1.81318e-10 Final line search alpha, max atom move = 1 1.81318e-10 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1335 | 1.1335 | 1.1335 | 0.0 | 86.39 Neigh | 0.0055671 | 0.0055671 | 0.0055671 | 0.0 | 0.42 Comm | 0.021205 | 0.021205 | 0.021205 | 0.0 | 1.62 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.07 Other | | 0.1508 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24919 ave 24919 max 24919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24919 Ave neighs/atom = 214.819 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 : 737209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737209 -515.9986 -515.9986 47.587502 -602.30153 558.78451 186.27953 -515.9986 0 737300 -515.99885 -515.99885 5.0301264 16.691905 -2.9402231 1.3386969 -515.99885 0 737400 -515.99885 -515.99885 0.81876207 2.6035877 -0.33067675 0.18337522 -515.99885 0 737500 -515.99885 -515.99885 0.26664074 0.53973783 -0.43024845 0.69043284 -515.99885 0 737600 -515.99885 -515.99885 -0.35197439 -0.45176151 -0.3720949 -0.23206676 -515.99885 0 737700 -515.99885 -515.99885 0.00015386765 0.00053837419 -0.00034697737 0.00027020613 -515.99885 0 737800 -515.99885 -515.99885 -1.2458531e-05 2.1566224e-05 -0.00016401267 0.00010507085 -515.99885 0 737900 -515.99885 -515.99885 3.5467173e-08 -6.343261e-08 -1.5689212e-07 3.2672625e-07 -515.99885 0 737999 -515.99885 -515.99885 6.0603452e-08 2.7937771e-08 3.190924e-08 1.2196335e-07 -515.99885 0 Loop time of 2.07464 on 1 procs for 790 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.998596509 -515.998852068 -515.998852068 Force two-norm initial, final = 0.6674 1.02301e-10 Force max component initial, final = 0.475539 9.6291e-11 Final line search alpha, max atom move = 1 9.6291e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7503 | 1.7503 | 1.7503 | 0.0 | 84.37 Neigh | 0.035322 | 0.035322 | 0.035322 | 0.0 | 1.70 Comm | 0.076704 | 0.076704 | 0.076704 | 0.0 | 3.70 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.02 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.06 Other | | 0.2107 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24927 ave 24927 max 24927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24927 Ave neighs/atom = 214.888 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 : 737999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737999 -515.93856 -515.93856 82.089239 -559.82623 523.4714 282.62255 -515.93856 0 738000 -515.93869 -515.93869 -130.88985 -131.0799 -85.869236 -175.72042 -515.93869 0 738100 -515.93894 -515.93894 -2.441273 -4.4682833 -3.1790406 0.32350491 -515.93894 0 738200 -515.93894 -515.93894 0.23356298 0.093685375 0.33103955 0.27596403 -515.93894 0 738300 -515.93894 -515.93894 -0.0008499948 0.0038395812 0.00076562786 -0.0071551935 -515.93894 0 738355 -515.93894 -515.93894 -6.147375e-05 0.00085498706 0.00058489562 -0.0016243039 -515.93894 0 Loop time of 0.967377 on 1 procs for 356 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.938559792 -515.93894387 -515.93894387 Force two-norm initial, final = 0.649894 1.77658e-06 Force max component initial, final = 0.442015 1.28242e-06 Final line search alpha, max atom move = 1 1.28242e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84217 | 0.84217 | 0.84217 | 0.0 | 87.06 Neigh | 0.017231 | 0.017231 | 0.017231 | 0.0 | 1.78 Comm | 0.015988 | 0.015988 | 0.015988 | 0.0 | 1.65 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.06 Other | | 0.09116 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24914 ave 24914 max 24914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24914 Ave neighs/atom = 214.776 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 : 738355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738355 -515.86981 -515.86981 118.51914 -464.0761 465.1341 354.49941 -515.86981 0 738400 -515.87028 -515.87028 9.6787593 -10.184486 41.844195 -2.6234307 -515.87028 0 738500 -515.87029 -515.87029 0.10638793 -0.018651791 0.093452865 0.24436271 -515.87029 0 738600 -515.87029 -515.87029 -0.00033241908 -0.0094187865 -0.0041835707 0.0126051 -515.87029 0 738700 -515.87029 -515.87029 -0.00012344485 -0.0041696939 0.0026127249 0.0011866345 -515.87029 0 738800 -515.87029 -515.87029 -3.1614511e-08 -1.0897475e-07 -6.4264593e-09 2.0557678e-08 -515.87029 0 738896 -515.87029 -515.87029 -2.9422899e-10 7.4264351e-10 -3.955787e-09 2.3304565e-09 -515.87029 0 Loop time of 1.41941 on 1 procs for 541 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.869810432 -515.870292924 -515.870292924 Force two-norm initial, final = 0.596958 7.70381e-12 Force max component initial, final = 0.367268 3.12313e-12 Final line search alpha, max atom move = 1 3.12313e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.239 | 1.239 | 1.239 | 0.0 | 87.29 Neigh | 0.013894 | 0.013894 | 0.013894 | 0.0 | 0.98 Comm | 0.023082 | 0.023082 | 0.023082 | 0.0 | 1.63 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.06 Other | | 0.1423 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24912 ave 24912 max 24912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24912 Ave neighs/atom = 214.759 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738896 -515.8013 -515.8013 152.38246 -329.58411 387.83615 398.89535 -515.8013 0 738900 -515.80144 -515.80144 -378.88193 -584.62352 -427.85679 -124.16549 -515.80144 0 739000 -515.80181 -515.80181 0.72908651 0.83647021 0.54348245 0.80730685 -515.80181 0 739100 -515.80181 -515.80181 -0.046137784 -0.047813978 0.0039414575 -0.094540832 -515.80181 0 739200 -515.80181 -515.80181 5.2736277e-05 -0.0017980453 -0.00024934806 0.0022056022 -515.80181 0 739300 -515.80181 -515.80181 5.5506624e-07 2.1327288e-06 -1.1721856e-06 7.046555e-07 -515.80181 0 739346 -515.80181 -515.80181 6.346256e-08 3.5576108e-08 4.611753e-08 1.0869404e-07 -515.80181 0 Loop time of 0.816392 on 1 procs for 450 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.801295659 -515.801813402 -515.801813402 Force two-norm initial, final = 0.519875 1.23613e-10 Force max component initial, final = 0.314989 8.58276e-11 Final line search alpha, max atom move = 1 8.58276e-11 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65348 | 0.65348 | 0.65348 | 0.0 | 80.04 Neigh | 0.051813 | 0.051813 | 0.051813 | 0.0 | 6.35 Comm | 0.018501 | 0.018501 | 0.018501 | 0.0 | 2.27 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.08 Other | | 0.09176 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24920 ave 24920 max 24920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24920 Ave neighs/atom = 214.828 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739346 -515.74042 -515.74042 172.23785 -186.69615 295.85854 407.55117 -515.74042 0 739400 -515.74087 -515.74087 4.3662003 14.332532 -21.531045 20.297113 -515.74087 0 739500 -515.74089 -515.74089 -1.9761686 -2.377618 -1.9005319 -1.6503559 -515.74089 0 739600 -515.74089 -515.74089 0.64175458 0.40239731 0.83193997 0.69092646 -515.74089 0 739700 -515.74089 -515.74089 0.0042417929 -0.037452973 -0.040776463 0.090954814 -515.74089 0 739800 -515.74089 -515.74089 0.00048552675 -0.0051962808 0.0016766607 0.0049762004 -515.74089 0 739900 -515.74089 -515.74089 0.0013445919 0.0058929399 0.0015144161 -0.0033735804 -515.74089 0 740000 -515.74089 -515.74089 3.1098734e-06 -1.370219e-05 -1.2461098e-05 3.5492908e-05 -515.74089 0 740023 -515.74089 -515.74089 -0.00011713789 -0.00011083491 0.00011918547 -0.00035976424 -515.74089 0 Loop time of 0.977005 on 1 procs for 677 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.740416997 -515.740887255 -515.740887255 Force two-norm initial, final = 0.433668 3.16911e-07 Force max component initial, final = 0.321856 2.8411e-07 Final line search alpha, max atom move = 1 2.8411e-07 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85597 | 0.85597 | 0.85597 | 0.0 | 87.61 Neigh | 0.013608 | 0.013608 | 0.013608 | 0.0 | 1.39 Comm | 0.023508 | 0.023508 | 0.023508 | 0.0 | 2.41 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.09 Other | | 0.08276 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24924 ave 24924 max 24924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24924 Ave neighs/atom = 214.862 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 : 740023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740023 -515.6927 -515.6927 160.81721 -84.394081 191.97889 374.86681 -515.6927 0 740100 -515.69304 -515.69304 9.149986 15.343249 12.350035 -0.24332597 -515.69304 0 740200 -515.69305 -515.69305 0.010012925 -0.0565253 0.10098929 -0.014425214 -515.69305 0 740264 -515.69305 -515.69305 -0.0051907123 0.0015172119 0.0092812435 -0.026370592 -515.69305 0 Loop time of 0.322026 on 1 procs for 241 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 = -515.692704828 -515.693046484 -515.693046484 Force two-norm initial, final = 0.346791 2.66005e-05 Force max component initial, final = 0.296077 2.08276e-05 Final line search alpha, max atom move = 1 2.08276e-05 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26285 | 0.26285 | 0.26285 | 0.0 | 81.62 Neigh | 0.022204 | 0.022204 | 0.022204 | 0.0 | 6.89 Comm | 0.010757 | 0.010757 | 0.010757 | 0.0 | 3.34 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.04 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.12 Other | | 0.0257 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740264 -515.66185 -515.66185 118.92875 -31.100877 80.906947 306.98018 -515.66185 0 740300 -515.66201 -515.66201 -8.8907562 -0.21434508 3.1978765 -29.6558 -515.66201 0 740400 -515.66203 -515.66203 0.77417867 0.0038319614 1.6101842 0.70851985 -515.66203 0 740500 -515.66203 -515.66203 0.091618445 -0.18532872 0.50155397 -0.041369917 -515.66203 0 740600 -515.66203 -515.66203 0.080159146 -0.2366682 0.53105413 -0.053908496 -515.66203 0 740700 -515.66203 -515.66203 0.0024631884 -0.00041756857 0.0083874628 -0.00058032894 -515.66203 0 740784 -515.66203 -515.66203 -0.00043905965 -0.0016331229 -0.00033319024 0.00064913414 -515.66203 0 Loop time of 0.790017 on 1 procs for 520 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.66184615 -515.662028849 -515.662028849 Force two-norm initial, final = 0.256045 1.42476e-06 Force max component initial, final = 0.242485 1.29014e-06 Final line search alpha, max atom move = 1 1.29014e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69103 | 0.69103 | 0.69103 | 0.0 | 87.47 Neigh | 0.0133 | 0.0133 | 0.0133 | 0.0 | 1.68 Comm | 0.018758 | 0.018758 | 0.018758 | 0.0 | 2.37 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.08 Other | | 0.06614 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24903 ave 24903 max 24903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24903 Ave neighs/atom = 214.681 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 : 740784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740784 -515.64957 -515.64957 58.868048 -5.6187225 -31.832306 214.05517 -515.64957 0 740800 -515.64961 -515.64961 5.1934682 4.5460364 7.5622063 3.472162 -515.64961 0 740900 -515.64963 -515.64963 3.4362626 -1.0675611 7.0619632 4.3143856 -515.64963 0 741000 -515.64963 -515.64963 0.7690739 0.047268614 1.0014441 1.258509 -515.64963 0 741100 -515.64963 -515.64963 0.24379798 0.3989934 0.15740471 0.17499582 -515.64963 0 741200 -515.64963 -515.64963 0.049696022 0.051103467 0.057174267 0.040810332 -515.64963 0 741277 -515.64963 -515.64963 -0.0010536399 -0.0014062096 -0.00061595441 -0.0011387557 -515.64963 0 Loop time of 0.591732 on 1 procs for 493 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 = -515.649565182 -515.649630462 -515.649630462 Force two-norm initial, final = 0.172284 1.63135e-06 Force max component initial, final = 0.169097 1.11091e-06 Final line search alpha, max atom move = 1 1.11091e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5129 | 0.5129 | 0.5129 | 0.0 | 86.68 Neigh | 0.0086071 | 0.0086071 | 0.0086071 | 0.0 | 1.45 Comm | 0.019152 | 0.019152 | 0.019152 | 0.0 | 3.24 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.12 Other | | 0.05023 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24897 ave 24897 max 24897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24897 Ave neighs/atom = 214.629 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 : 741277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741277 -515.65569 -515.65569 -7.3020879 15.669698 -142.00673 104.43076 -515.65569 0 741300 -515.65573 -515.65573 -6.4707513 -2.0000343 -8.6194574 -8.7927621 -515.65573 0 741400 -515.65573 -515.65573 0.30920616 0.9510951 0.71154349 -0.73502012 -515.65573 0 741500 -515.65573 -515.65573 0.24072252 0.61012165 0.59637742 -0.48433149 -515.65573 0 741600 -515.65573 -515.65573 0.22346982 0.18290725 0.20198569 0.28551651 -515.65573 0 741700 -515.65573 -515.65573 0.0065089029 0.0092204835 0.004338628 0.0059675972 -515.65573 0 741800 -515.65573 -515.65573 4.4983468e-07 -7.494463e-06 1.1138617e-06 7.7301054e-06 -515.65573 0 741900 -515.65573 -515.65573 5.0851591e-09 1.3844738e-09 2.7157166e-08 -1.3286163e-08 -515.65573 0 741901 -515.65573 -515.65573 -1.4117521e-07 -1.4864092e-07 -1.0515737e-07 -1.6972734e-07 -515.65573 0 Loop time of 0.927655 on 1 procs for 624 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.655694274 -515.655731111 -515.655731111 Force two-norm initial, final = 0.143173 1.97693e-10 Force max component initial, final = 0.112186 1.34079e-10 Final line search alpha, max atom move = 1 1.34079e-10 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79665 | 0.79665 | 0.79665 | 0.0 | 85.88 Neigh | 0.0091345 | 0.0091345 | 0.0091345 | 0.0 | 0.98 Comm | 0.031997 | 0.031997 | 0.031997 | 0.0 | 3.45 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.09 Other | | 0.08886 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24905 ave 24905 max 24905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24905 Ave neighs/atom = 214.698 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 : 741901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741901 -515.67842 -515.67842 -63.573056 62.195841 -245.58733 -7.3276812 -515.67842 0 742000 -515.67852 -515.67852 -0.23065448 -2.894285 -0.71841003 2.9207316 -515.67852 0 742091 -515.67852 -515.67852 -0.051379673 0.011092856 -0.060585654 -0.10464622 -515.67852 0 Loop time of 0.223832 on 1 procs for 190 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 = -515.678417203 -515.678517273 -515.678517273 Force two-norm initial, final = 0.207932 9.78391e-05 Force max component initial, final = 0.194014 8.26668e-05 Final line search alpha, max atom move = 1 8.26668e-05 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19597 | 0.19597 | 0.19597 | 0.0 | 87.55 Neigh | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.41 Comm | 0.0071938 | 0.0071938 | 0.0071938 | 0.0 | 3.21 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.12 Other | | 0.01947 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24921 ave 24921 max 24921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24921 Ave neighs/atom = 214.836 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 : 742091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742091 -515.71452 -515.71452 -93.279142 159.48542 -338.50476 -100.81808 -515.71452 0 742100 -515.71471 -515.71471 -5.8546166 -0.4527051 -5.1451344 -11.96601 -515.71471 0 742200 -515.71473 -515.71473 -0.69110304 0.14830918 -0.41833588 -1.8032824 -515.71473 0 742300 -515.71473 -515.71473 -1.290764 -0.77981851 -0.70642497 -2.3860487 -515.71473 0 742400 -515.71473 -515.71473 -0.31180246 -0.096486859 -0.3418505 -0.49707002 -515.71473 0 742500 -515.71473 -515.71473 0.0067465725 0.043774442 -0.064026882 0.040492158 -515.71473 0 742600 -515.71473 -515.71473 0.002020003 0.0013805579 0.0082409423 -0.0035614912 -515.71473 0 742700 -515.71473 -515.71473 7.349343e-05 0.0011519558 -0.00043063441 -0.00050084112 -515.71473 0 742800 -515.71473 -515.71473 2.9693004e-07 5.0996736e-05 -4.3316352e-05 -6.7895934e-06 -515.71473 0 742812 -515.71473 -515.71473 3.3466221e-06 2.088978e-06 1.8042498e-06 6.1466384e-06 -515.71473 0 Loop time of 1.52496 on 1 procs for 721 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.714521564 -515.714729315 -515.714729315 Force two-norm initial, final = 0.315124 7.38295e-08 Force max component initial, final = 0.267408 2.00744e-08 Final line search alpha, max atom move = 1 2.00744e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3317 | 1.3317 | 1.3317 | 0.0 | 87.33 Neigh | 0.012131 | 0.012131 | 0.012131 | 0.0 | 0.80 Comm | 0.026624 | 0.026624 | 0.026624 | 0.0 | 1.75 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.02 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.07 Other | | 0.1531 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24921 ave 24921 max 24921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24921 Ave neighs/atom = 214.836 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 : 742812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742812 -515.75931 -515.75931 -99.746619 284.28655 -418.97531 -164.55109 -515.75931 0 742900 -515.75961 -515.75961 6.3311251 -2.6916119 3.5137599 18.171227 -515.75961 0 743000 -515.75961 -515.75961 -0.0089798556 0.029502559 -0.0046252954 -0.051816831 -515.75961 0 743100 -515.75961 -515.75961 0.077958205 0.058034992 0.11199947 0.063840155 -515.75961 0 743200 -515.75961 -515.75961 7.0822414e-05 0.00069735679 -0.00051992126 3.503171e-05 -515.75961 0 743222 -515.75961 -515.75961 4.1462384e-05 0.00057795615 -0.00040965056 -4.391844e-05 -515.75961 0 Loop time of 0.490685 on 1 procs for 410 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 = -515.759307718 -515.759607579 -515.759607579 Force two-norm initial, final = 0.428719 6.63387e-07 Force max component initial, final = 0.330955 4.56434e-07 Final line search alpha, max atom move = 1 4.56434e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.431 | 0.431 | 0.431 | 0.0 | 87.84 Neigh | 0.0069814 | 0.0069814 | 0.0069814 | 0.0 | 1.42 Comm | 0.013387 | 0.013387 | 0.013387 | 0.0 | 2.73 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.10 Other | | 0.03867 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24946 ave 24946 max 24946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24946 Ave neighs/atom = 215.052 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743222 -515.80625 -515.80625 -91.604242 401.95341 -484.98547 -191.78066 -515.80625 0 743300 -515.80658 -515.80658 -5.3262057 -8.9995988 -0.047566257 -6.9314519 -515.80658 0 743400 -515.80658 -515.80658 0.058515371 0.056638847 0.026936785 0.091970481 -515.80658 0 743500 -515.80658 -515.80658 0.039758823 0.036915095 0.026698174 0.055663201 -515.80658 0 743600 -515.80658 -515.80658 0.00017939899 0.00070013124 0.001234753 -0.0013966873 -515.80658 0 743700 -515.80658 -515.80658 -5.9652552e-08 -7.4100526e-09 -5.9138903e-08 -1.124087e-07 -515.80658 0 743800 -515.80658 -515.80658 -7.5059289e-09 5.0982159e-09 -5.4601138e-09 -2.2155889e-08 -515.80658 0 743830 -515.80658 -515.80658 5.9705915e-09 -4.9337398e-10 9.0558206e-09 9.3493279e-09 -515.80658 0 Loop time of 1.11012 on 1 procs for 608 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.806247181 -515.806578944 -515.806578944 Force two-norm initial, final = 0.526353 1.42252e-11 Force max component initial, final = 0.383069 7.38464e-12 Final line search alpha, max atom move = 1 7.38464e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95301 | 0.95301 | 0.95301 | 0.0 | 85.85 Neigh | 0.044597 | 0.044597 | 0.044597 | 0.0 | 4.02 Comm | 0.031345 | 0.031345 | 0.031345 | 0.0 | 2.82 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.07 Other | | 0.08016 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24918 ave 24918 max 24918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24918 Ave neighs/atom = 214.81 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 : 743830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743830 -515.84721 -515.84721 -70.344143 496.62735 -532.40019 -175.2596 -515.84721 0 743900 -515.84749 -515.84749 -2.249719 -0.068438097 -0.3051425 -6.3755763 -515.84749 0 744000 -515.84749 -515.84749 3.3192154 3.2433284 4.6338895 2.0804284 -515.84749 0 744100 -515.84749 -515.84749 -0.30368745 -0.95819328 -1.7106987 1.7578296 -515.84749 0 744200 -515.84749 -515.84749 0.0011526218 0.21313617 -0.3454581 0.1357798 -515.84749 0 744300 -515.84749 -515.84749 -0.015906814 0.0023481869 -0.04024128 -0.0098273493 -515.84749 0 744400 -515.84749 -515.84749 -0.00025730925 -2.5693819e-07 -0.00023253806 -0.00053913276 -515.84749 0 744500 -515.84749 -515.84749 -2.5407597e-06 -1.5186998e-06 -3.4076696e-06 -2.6959097e-06 -515.84749 0 744508 -515.84749 -515.84749 7.8843671e-08 1.8644808e-06 -4.9401119e-07 -1.1339386e-06 -515.84749 0 Loop time of 1.39557 on 1 procs for 678 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.847205614 -515.847491595 -515.847491595 Force two-norm initial, final = 0.595207 2.55947e-09 Force max component initial, final = 0.420489 1.4721e-09 Final line search alpha, max atom move = 1 1.4721e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1951 | 1.1951 | 1.1951 | 0.0 | 85.63 Neigh | 0.033874 | 0.033874 | 0.033874 | 0.0 | 2.43 Comm | 0.034195 | 0.034195 | 0.034195 | 0.0 | 2.45 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.02 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.07 Other | | 0.1311 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24906 ave 24906 max 24906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24906 Ave neighs/atom = 214.707 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 : 744508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744508 -515.87311 -515.87311 -38.587539 554.22085 -557.2605 -112.72297 -515.87311 0 744600 -515.8733 -515.8733 -0.14563303 0.19387114 -0.29987041 -0.33089982 -515.8733 0 744700 -515.8733 -515.8733 0.13843603 0.19697146 -0.19373414 0.41207076 -515.8733 0 744800 -515.8733 -515.8733 0.0019216479 8.388864e-05 -0.01193003 0.017611086 -515.8733 0 744900 -515.8733 -515.8733 5.0475196e-05 0.00071462668 0.00097441858 -0.0015376197 -515.8733 0 745000 -515.8733 -515.8733 -4.4908975e-07 -4.3805942e-07 -3.144675e-07 -5.9474233e-07 -515.8733 0 745100 -515.8733 -515.8733 2.9117237e-08 5.771986e-08 -1.7209429e-08 4.6841279e-08 -515.8733 0 745107 -515.8733 -515.8733 -2.4645708e-10 -6.8429962e-09 1.1538125e-08 -5.4345003e-09 -515.8733 0 Loop time of 1.32186 on 1 procs for 599 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.873111672 -515.873304109 -515.873304109 Force two-norm initial, final = 0.628369 1.35234e-11 Force max component initial, final = 0.440098 9.11443e-12 Final line search alpha, max atom move = 1 9.11443e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1729 | 1.1729 | 1.1729 | 0.0 | 88.73 Neigh | 0.0073979 | 0.0073979 | 0.0073979 | 0.0 | 0.56 Comm | 0.034245 | 0.034245 | 0.034245 | 0.0 | 2.59 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.06 Other | | 0.1063 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24906 ave 24906 max 24906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24906 Ave neighs/atom = 214.707 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745107 -515.8749 -515.8749 0.11433153 563.95031 -556.54891 -7.0584072 -515.8749 0 745200 -515.87503 -515.87503 0.17354811 0.25928778 0.35827844 -0.09692191 -515.87503 0 745300 -515.87503 -515.87503 -0.076414614 -0.13587725 -0.060411287 -0.032955303 -515.87503 0 745358 -515.87503 -515.87503 0.0015813766 0.0038649562 0.0023010917 -0.001421918 -515.87503 0 Loop time of 0.304638 on 1 procs for 251 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 = -515.874899091 -515.875027994 -515.875027994 Force two-norm initial, final = 0.625858 8.74389e-06 Force max component initial, final = 0.445367 3.0514e-06 Final line search alpha, max atom move = 1 3.0514e-06 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26916 | 0.26916 | 0.26916 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085783 | 0.0085783 | 0.0085783 | 0.0 | 2.82 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.09 Other | | 0.02654 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 745358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745358 -515.84461 -515.84461 42.334427 521.4621 -528.92932 134.4705 -515.84461 0 745400 -515.84481 -515.84481 -26.502974 -20.90939 -21.221559 -37.377974 -515.84481 0 745500 -515.84481 -515.84481 1.5709613 2.2279821 2.0194505 0.46545118 -515.84481 0 745600 -515.84481 -515.84481 -0.072182628 -0.28730463 0.15018825 -0.0794315 -515.84481 0 745700 -515.84481 -515.84481 -0.11755525 0.25347379 -0.22720618 -0.37893337 -515.84481 0 745728 -515.84481 -515.84481 -0.13582137 -0.21975825 -0.032368832 -0.15533703 -515.84481 0 Loop time of 0.611014 on 1 procs for 370 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.844607205 -515.844812915 -515.844812915 Force two-norm initial, final = 0.59805 0.000222449 Force max component initial, final = 0.417709 0.000173512 Final line search alpha, max atom move = 1 0.000173512 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49806 | 0.49806 | 0.49806 | 0.0 | 81.51 Neigh | 0.010414 | 0.010414 | 0.010414 | 0.0 | 1.70 Comm | 0.046854 | 0.046854 | 0.046854 | 0.0 | 7.67 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.08 Other | | 0.05508 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24893 ave 24893 max 24893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24893 Ave neighs/atom = 214.595 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 : 745728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745728 -515.77648 -515.77648 85.502606 430.40548 -475.32049 301.42283 -515.77648 0 745800 -515.77701 -515.77701 2.0459006 0.7752333 5.8604926 -0.4980241 -515.77701 0 745900 -515.77702 -515.77702 -1.2753428 -0.44970577 0.044491184 -3.4208139 -515.77702 0 746000 -515.77702 -515.77702 0.63304918 0.79113183 0.16597795 0.94203774 -515.77702 0 746100 -515.77702 -515.77702 -0.043229646 0.90487194 -0.19692652 -0.83763436 -515.77702 0 746200 -515.77702 -515.77702 0.0034523317 -0.0034888663 0.0082519612 0.0055939001 -515.77702 0 746300 -515.77702 -515.77702 5.4865112e-06 -7.5563347e-05 0.00024088176 -0.00014885888 -515.77702 0 746358 -515.77702 -515.77702 4.5047556e-07 2.6955503e-06 1.2832209e-06 -2.6273445e-06 -515.77702 0 Loop time of 0.802451 on 1 procs for 630 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 = -515.776483866 -515.777023923 -515.777023923 Force two-norm initial, final = 0.568841 5.62649e-09 Force max component initial, final = 0.375386 2.1286e-09 Final line search alpha, max atom move = 1 2.1286e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68527 | 0.68527 | 0.68527 | 0.0 | 85.40 Neigh | 0.021432 | 0.021432 | 0.021432 | 0.0 | 2.67 Comm | 0.025586 | 0.025586 | 0.025586 | 0.0 | 3.19 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.04 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.12 Other | | 0.06886 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746358 -515.66792 -515.66792 129.11059 303.63784 -398.93818 482.63211 -515.66792 0 746400 -515.6691 -515.6691 -15.998725 -56.344853 21.721582 -13.372904 -515.6691 0 746500 -515.66914 -515.66914 -0.14148625 -0.093192699 -0.26203698 -0.069229065 -515.66914 0 746600 -515.66915 -515.66915 0.32303354 0.55033125 0.50355252 -0.084783153 -515.66915 0 746700 -515.66915 -515.66915 0.059186423 0.008574077 0.026444868 0.14254032 -515.66915 0 746800 -515.66915 -515.66915 -0.002460447 -0.055489842 0.030477863 0.017630638 -515.66915 0 746854 -515.66915 -515.66915 -0.0045654899 -0.00092144528 -0.0014026397 -0.011372385 -515.66915 0 Loop time of 0.672784 on 1 procs for 496 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.667918635 -515.669145292 -515.669145292 Force two-norm initial, final = 0.572752 9.1076e-06 Force max component initial, final = 0.381191 8.98138e-06 Final line search alpha, max atom move = 1 8.98138e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55145 | 0.55145 | 0.55145 | 0.0 | 81.97 Neigh | 0.04516 | 0.04516 | 0.04516 | 0.0 | 6.71 Comm | 0.020976 | 0.020976 | 0.020976 | 0.0 | 3.12 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.11 Other | | 0.05429 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24890 ave 24890 max 24890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24890 Ave neighs/atom = 214.569 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746854 -515.52005 -515.52005 173.53945 159.45379 -305.4469 666.61146 -515.52005 0 746900 -515.52225 -515.52225 16.290614 58.06967 10.454933 -19.652761 -515.52225 0 747000 -515.52237 -515.52237 -6.9011604 -6.9102695 -6.9887929 -6.8044187 -515.52237 0 747100 -515.52237 -515.52237 -0.12303976 -0.055245846 0.67312374 -0.98699717 -515.52237 0 747200 -515.52237 -515.52237 -0.3483462 -0.55458398 -0.14393974 -0.34651488 -515.52237 0 747300 -515.52237 -515.52237 -0.00015665829 -0.00083829562 -9.5309096e-05 0.00046362984 -515.52237 0 747334 -515.52237 -515.52237 -6.0329848e-05 3.6627819e-06 4.5497182e-05 -0.00023014951 -515.52237 0 Loop time of 1.03689 on 1 procs for 480 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.52005285 -515.522366752 -515.522366752 Force two-norm initial, final = 0.632549 1.85876e-07 Force max component initial, final = 0.526567 1.8178e-07 Final line search alpha, max atom move = 1 1.8178e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84206 | 0.84206 | 0.84206 | 0.0 | 81.21 Neigh | 0.039324 | 0.039324 | 0.039324 | 0.0 | 3.79 Comm | 0.07694 | 0.07694 | 0.07694 | 0.0 | 7.42 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.07 Other | | 0.07774 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24893 ave 24893 max 24893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24893 Ave neighs/atom = 214.595 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 : 747334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747334 -515.33797 -515.33797 221.54112 21.301852 -202.05387 845.3754 -515.33797 0 747400 -515.34168 -515.34168 13.982126 18.761548 16.472513 6.7123158 -515.34168 0 747500 -515.34176 -515.34176 -0.19437571 -1.1202742 -0.86200359 1.3991507 -515.34176 0 747600 -515.34177 -515.34177 -0.00011434773 0.012496667 0.015237169 -0.028076879 -515.34177 0 747700 -515.34177 -515.34177 0.0071437427 0.0051767792 0.0076609623 0.0085934866 -515.34177 0 747800 -515.34177 -515.34177 3.2431057e-07 2.2115136e-07 2.1856253e-07 5.3321781e-07 -515.34177 0 747851 -515.34177 -515.34177 -1.5005204e-07 -1.2504962e-07 -2.4664361e-08 -3.0044213e-07 -515.34177 0 Loop time of 1.44789 on 1 procs for 517 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.337971445 -515.341765223 -515.341765223 Force two-norm initial, final = 0.740961 2.59896e-10 Force max component initial, final = 0.6679 2.37341e-10 Final line search alpha, max atom move = 1 2.37341e-10 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1853 | 1.1853 | 1.1853 | 0.0 | 81.86 Neigh | 0.11689 | 0.11689 | 0.11689 | 0.0 | 8.07 Comm | 0.024641 | 0.024641 | 0.024641 | 0.0 | 1.70 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.06 Other | | 0.1199 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24873 ave 24873 max 24873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24873 Ave neighs/atom = 214.422 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747851 -515.13047 -515.13047 277.96879 -85.758189 -96.654358 1016.3189 -515.13047 0 747900 -515.13591 -515.13591 -6.7193129 -10.534804 0.74505667 -10.368191 -515.13591 0 748000 -515.13609 -515.13609 -0.78606518 -1.0776633 2.3227347 -3.6032669 -515.13609 0 748100 -515.1361 -515.1361 1.0566681 0.72103689 1.0251554 1.4238121 -515.1361 0 748200 -515.1361 -515.1361 1.0936646 0.71179768 2.0871507 0.48204527 -515.1361 0 748300 -515.1361 -515.1361 1.3140704 0.52634419 1.1465432 2.2693237 -515.1361 0 748400 -515.1361 -515.1361 0.019914278 0.050452783 -0.0075177709 0.016807823 -515.1361 0 748500 -515.1361 -515.1361 0.00013875492 -0.00067666636 0.00060663447 0.00048629664 -515.1361 0 748600 -515.1361 -515.1361 -3.2109457e-06 -3.3690781e-06 -3.4302825e-06 -2.8334765e-06 -515.1361 0 748684 -515.1361 -515.1361 -1.2614241e-08 -1.8552387e-08 -1.0332919e-08 -8.9574166e-09 -515.1361 0 Loop time of 2.3432 on 1 procs for 833 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.130473114 -515.136095774 -515.136095774 Force two-norm initial, final = 0.873683 3.42067e-11 Force max component initial, final = 0.803164 1.4669e-11 Final line search alpha, max atom move = 1 1.4669e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9705 | 1.9705 | 1.9705 | 0.0 | 84.09 Neigh | 0.098638 | 0.098638 | 0.098638 | 0.0 | 4.21 Comm | 0.076559 | 0.076559 | 0.076559 | 0.0 | 3.27 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.02 Modify | 0.0014737 | 0.0014737 | 0.0014737 | 0.0 | 0.06 Other | | 0.1956 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24833 ave 24833 max 24833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24833 Ave neighs/atom = 214.078 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748684 -514.90954 -514.90954 348.56371 -138.35509 2.9176619 1181.1286 -514.90954 0 748700 -514.91575 -514.91575 -28.035419 -93.558844 -48.013572 57.46616 -514.91575 0 748800 -514.91725 -514.91725 44.5701 -0.29174555 60.272446 73.7296 -514.91725 0 748900 -514.91728 -514.91728 -0.19010703 -1.449288 -0.41691525 1.2958822 -514.91728 0 749000 -514.91728 -514.91728 -0.0079629865 -0.011186662 -0.011948251 -0.00075404619 -514.91728 0 749100 -514.91728 -514.91728 -0.0002042459 -6.7733668e-05 -0.00029596998 -0.00024903407 -514.91728 0 749200 -514.91728 -514.91728 -1.6110745e-07 -1.3155981e-07 8.0953078e-07 -1.1612933e-06 -514.91728 0 749271 -514.91728 -514.91728 3.9187445e-08 1.9471925e-07 -1.7553272e-08 -5.9603642e-08 -514.91728 0 Loop time of 1.58879 on 1 procs for 587 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.909542642 -514.917280827 -514.917280827 Force two-norm initial, final = 1.01001 1.63294e-10 Force max component initial, final = 0.933739 1.5404e-10 Final line search alpha, max atom move = 1 1.5404e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3062 | 1.3062 | 1.3062 | 0.0 | 82.21 Neigh | 0.12014 | 0.12014 | 0.12014 | 0.0 | 7.56 Comm | 0.0718 | 0.0718 | 0.0718 | 0.0 | 4.52 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.06 Other | | 0.08957 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24803 ave 24803 max 24803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24803 Ave neighs/atom = 213.819 Neighbor list builds = 119 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749271 -514.68939 -514.68939 425.00817 -130.39338 86.530024 1318.8879 -514.68939 0 749300 -514.69809 -514.69809 -22.828813 1.8049385 -125.96913 55.67775 -514.69809 0 749400 -514.69923 -514.69923 -7.0497136 -10.240736 -4.1106194 -6.797786 -514.69923 0 749500 -514.69924 -514.69924 0.37762412 6.2843371 -5.3939996 0.24253478 -514.69924 0 749600 -514.69924 -514.69924 0.012638131 -0.3305655 0.34570323 0.022776653 -514.69924 0 749700 -514.69924 -514.69924 0.0050489888 -0.038837603 0.0054416133 0.048542956 -514.69924 0 749800 -514.69924 -514.69924 0.00011130927 0.00015175619 9.4950115e-05 8.7221493e-05 -514.69924 0 749900 -514.69924 -514.69924 1.1681956e-08 3.6378551e-08 -9.2488015e-08 9.1155332e-08 -514.69924 0 749986 -514.69924 -514.69924 -1.4333327e-08 2.7372706e-08 5.1964899e-09 -7.5569176e-08 -514.69924 0 Loop time of 1.80257 on 1 procs for 715 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.689389663 -514.69923977 -514.69923977 Force two-norm initial, final = 1.12245 6.39037e-11 Force max component initial, final = 1.04315 5.9769e-11 Final line search alpha, max atom move = 1 5.9769e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4737 | 1.4737 | 1.4737 | 0.0 | 81.75 Neigh | 0.091305 | 0.091305 | 0.091305 | 0.0 | 5.07 Comm | 0.060065 | 0.060065 | 0.060065 | 0.0 | 3.33 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.05 Other | | 0.1764 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24780 ave 24780 max 24780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24780 Ave neighs/atom = 213.621 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749986 -514.68988 -514.68988 22.687791 6.7731724 -14.345373 75.635573 -514.68988 0 750000 -514.68989 -514.68989 4.2700951 3.8889163 3.8161313 5.1052377 -514.68989 0 750100 -514.6899 -514.6899 -0.80636318 -1.7231927 -0.43593476 -0.25996212 -514.6899 0 750200 -514.6899 -514.6899 0.0027023517 0.018607655 -0.082552914 0.072052315 -514.6899 0 750300 -514.6899 -514.6899 0.0025765486 0.0046638558 0.0011774206 0.0018883695 -514.6899 0 750400 -514.6899 -514.6899 -7.8526555e-06 -1.2402956e-05 -1.0111918e-05 -1.043092e-06 -514.6899 0 750461 -514.6899 -514.6899 9.1600133e-08 1.035651e-07 9.1578997e-08 7.9656297e-08 -514.6899 0 Loop time of 1.08728 on 1 procs for 475 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.689875296 -514.689898757 -514.689898757 Force two-norm initial, final = 0.0633934 1.5525e-10 Force max component initial, final = 0.0598606 8.19679e-11 Final line search alpha, max atom move = 1 8.19679e-11 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93606 | 0.93606 | 0.93606 | 0.0 | 86.09 Neigh | 0.0039639 | 0.0039639 | 0.0039639 | 0.0 | 0.36 Comm | 0.017664 | 0.017664 | 0.017664 | 0.0 | 1.62 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.06 Other | | 0.1288 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24760 ave 24760 max 24760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24760 Ave neighs/atom = 213.448 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 : 750461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750461 -514.47449 -514.47449 496.28879 -66.334437 151.03886 1404.162 -514.47449 0 750500 -514.48506 -514.48506 358.19399 97.603106 288.05347 688.9254 -514.48506 0 750600 -514.48611 -514.48611 0.68765784 -7.1410612 10.344234 -1.1401991 -514.48611 0 750700 -514.48612 -514.48612 -2.6509645 -2.1541663 -6.1337457 0.33501858 -514.48612 0 750800 -514.48612 -514.48612 0.69054742 3.3133807 0.27156439 -1.5133028 -514.48612 0 750900 -514.48612 -514.48612 -0.30209129 -0.46022902 -0.20995057 -0.23609427 -514.48612 0 751000 -514.48612 -514.48612 0.21709735 0.31766517 0.180718 0.15290887 -514.48612 0 751100 -514.48612 -514.48612 0.097963111 -0.012150251 0.1095293 0.19651028 -514.48612 0 751200 -514.48612 -514.48612 -0.099409679 -0.27668109 -0.040846272 0.019298328 -514.48612 0 751300 -514.48612 -514.48612 -1.8691338e-05 -0.00013129368 -1.1842209e-05 8.706187e-05 -514.48612 0 751400 -514.48612 -514.48612 2.2231015e-05 1.8948794e-05 -5.5006634e-05 0.00010275088 -514.48612 0 751500 -514.48612 -514.48612 -2.2358873e-08 -4.7934685e-07 -1.6345885e-07 5.7572909e-07 -514.48612 0 751534 -514.48612 -514.48612 -3.4247565e-08 -3.6952161e-08 -4.6378096e-08 -1.9412439e-08 -514.48612 0 Loop time of 2.04828 on 1 procs for 1073 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.474490754 -514.486122833 -514.486122833 Force two-norm initial, final = 1.19022 6.22174e-11 Force max component initial, final = 1.11134 3.67285e-11 Final line search alpha, max atom move = 1 3.67285e-11 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7263 | 1.7263 | 1.7263 | 0.0 | 84.28 Neigh | 0.076268 | 0.076268 | 0.076268 | 0.0 | 3.72 Comm | 0.068591 | 0.068591 | 0.068591 | 0.0 | 3.35 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.02 Modify | 0.0017486 | 0.0017486 | 0.0017486 | 0.0 | 0.09 Other | | 0.175 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24720 ave 24720 max 24720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24720 Ave neighs/atom = 213.103 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751534 -514.29633 -514.29633 535.07906 23.559672 185.34898 1396.3285 -514.29633 0 751600 -514.30806 -514.30806 -141.86402 -68.601246 -21.645141 -335.34568 -514.30806 0 751700 -514.30848 -514.30848 9.7652879 9.1600388 7.1923932 12.943432 -514.30848 0 751800 -514.30848 -514.30848 0.89982493 -0.75032406 1.7824049 1.667394 -514.30848 0 751900 -514.30848 -514.30848 -0.010117069 0.1200841 -0.11769922 -0.03273609 -514.30848 0 751969 -514.30848 -514.30848 0.0080732809 0.0075004078 0.009077626 0.007641809 -514.30848 0 Loop time of 0.676132 on 1 procs for 435 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.296334314 -514.308484991 -514.308484991 Force two-norm initial, final = 1.1824 1.13738e-05 Force max component initial, final = 1.10602 7.19556e-06 Final line search alpha, max atom move = 1 7.19556e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55817 | 0.55817 | 0.55817 | 0.0 | 82.55 Neigh | 0.044178 | 0.044178 | 0.044178 | 0.0 | 6.53 Comm | 0.021202 | 0.021202 | 0.021202 | 0.0 | 3.14 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.10 Other | | 0.05176 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24720 ave 24720 max 24720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24720 Ave neighs/atom = 213.103 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751969 -514.15254 -514.15254 546.97523 132.28081 197.24629 1311.3986 -514.15254 0 752000 -514.16223 -514.16223 -256.99699 132.38624 -486.69971 -416.6775 -514.16223 0 752100 -514.16397 -514.16397 -1.4812115 60.871828 -28.666638 -36.648825 -514.16397 0 752200 -514.16399 -514.16399 -0.7903348 2.9873956 -10.818136 5.4597365 -514.16399 0 752300 -514.164 -514.164 -0.3729721 -0.58259329 -0.60097483 0.064651817 -514.164 0 752400 -514.164 -514.164 0.0082619292 -0.048327264 0.091959483 -0.018846431 -514.164 0 752411 -514.164 -514.164 -0.0010933287 -0.0029296233 0.004849767 -0.0052001298 -514.164 0 Loop time of 0.595248 on 1 procs for 442 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 = -514.152538067 -514.163995778 -514.163995778 Force two-norm initial, final = 1.11519 2.15472e-05 Force max component initial, final = 1.0397 4.17149e-06 Final line search alpha, max atom move = 1 4.17149e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46736 | 0.46736 | 0.46736 | 0.0 | 78.52 Neigh | 0.059473 | 0.059473 | 0.059473 | 0.0 | 9.99 Comm | 0.021051 | 0.021051 | 0.021051 | 0.0 | 3.54 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.04 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.10 Other | | 0.04655 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24712 ave 24712 max 24712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24712 Ave neighs/atom = 213.034 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752411 -514.04566 -514.04566 534.7792 244.18469 195.68831 1164.4646 -514.04566 0 752500 -514.05497 -514.05497 71.949136 146.26617 101.81102 -32.229792 -514.05497 0 752600 -514.05537 -514.05537 4.0277451 0.25602562 0.24268719 11.584523 -514.05537 0 752700 -514.05538 -514.05538 -0.31113083 -0.27611411 -0.4731664 -0.18411197 -514.05538 0 752800 -514.05538 -514.05538 0.011370333 0.054484663 -0.013918611 -0.0064550529 -514.05538 0 752900 -514.05538 -514.05538 0.10992156 0.018659387 0.1885868 0.1225185 -514.05538 0 753000 -514.05538 -514.05538 0.0013199858 0.0018521113 -0.00049102084 0.0025988671 -514.05538 0 753100 -514.05538 -514.05538 0.00010863346 -2.7594398e-05 0.0013722608 -0.0010187661 -514.05538 0 753200 -514.05538 -514.05538 -6.3819013e-07 -5.1249437e-07 -2.7608792e-06 1.3588032e-06 -514.05538 0 753300 -514.05538 -514.05538 5.0445005e-08 1.0112152e-07 -8.628388e-09 5.8841883e-08 -514.05538 0 753308 -514.05538 -514.05538 1.4530845e-08 3.8018249e-08 -4.8370519e-08 5.3944806e-08 -514.05538 0 Loop time of 2.24719 on 1 procs for 897 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.045661703 -514.055377643 -514.055377643 Force two-norm initial, final = 1.00492 6.52386e-11 Force max component initial, final = 0.924122 4.28188e-11 Final line search alpha, max atom move = 1 4.28188e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9194 | 1.9194 | 1.9194 | 0.0 | 85.41 Neigh | 0.085448 | 0.085448 | 0.085448 | 0.0 | 3.80 Comm | 0.067838 | 0.067838 | 0.067838 | 0.0 | 3.02 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.02 Modify | 0.00142 | 0.00142 | 0.00142 | 0.0 | 0.06 Other | | 0.1727 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24690 ave 24690 max 24690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24690 Ave neighs/atom = 212.845 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753308 -513.97396 -513.97396 480.73841 309.11688 173.87081 959.22755 -513.97396 0 753400 -513.98087 -513.98087 -127.54304 -176.96497 -203.32431 -2.3398436 -513.98087 0 753500 -513.98098 -513.98098 0.88051159 1.3355878 -2.1816398 3.4875867 -513.98098 0 753600 -513.98098 -513.98098 0.50254724 2.059027 1.9666445 -2.5180298 -513.98098 0 753700 -513.98098 -513.98098 5.2981024 6.4785514 6.3099591 3.1057967 -513.98098 0 753800 -513.98098 -513.98098 0.080807486 -0.15726333 0.74190536 -0.34221957 -513.98098 0 753900 -513.98098 -513.98098 -0.0088875724 -0.025541067 -0.0025801199 0.0014584694 -513.98098 0 754000 -513.98098 -513.98098 -8.6364663e-05 -0.00017518536 0.00047527321 -0.00055918185 -513.98098 0 754100 -513.98098 -513.98098 1.4316168e-07 -1.6956788e-06 2.1701519e-06 -4.4988111e-08 -513.98098 0 754139 -513.98098 -513.98098 3.8824625e-09 -2.7483191e-09 -3.0153186e-09 1.7411025e-08 -513.98098 0 Loop time of 1.67511 on 1 procs for 831 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.973955543 -513.980982694 -513.980982694 Force two-norm initial, final = 0.848372 5.09893e-11 Force max component initial, final = 0.762012 1.60825e-11 Final line search alpha, max atom move = 1 1.60825e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3752 | 1.3752 | 1.3752 | 0.0 | 82.10 Neigh | 0.099421 | 0.099421 | 0.099421 | 0.0 | 5.94 Comm | 0.06963 | 0.06963 | 0.06963 | 0.0 | 4.16 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0012851 | 0.0012851 | 0.0012851 | 0.0 | 0.08 Other | | 0.1293 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24682 ave 24682 max 24682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24682 Ave neighs/atom = 212.776 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754139 -513.93153 -513.93153 375.42102 296.07795 130.25893 699.92619 -513.93153 0 754200 -513.93519 -513.93519 37.112689 -20.5038 74.137608 57.704259 -513.93519 0 754300 -513.93545 -513.93545 -2.445715 -2.5757676 -0.97865709 -3.7827204 -513.93545 0 754400 -513.93546 -513.93546 0.69552538 -0.52004716 3.6302782 -1.0236549 -513.93546 0 754500 -513.93546 -513.93546 0.59115229 6.261178 -2.0976518 -2.3900693 -513.93546 0 754600 -513.93546 -513.93546 -0.075666316 -0.8109572 0.5009588 0.082999454 -513.93546 0 754700 -513.93546 -513.93546 0.076986086 -0.70654668 -0.13921047 1.0767154 -513.93546 0 754800 -513.93546 -513.93546 -0.38186188 -0.59562393 -0.32579982 -0.2241619 -513.93546 0 754900 -513.93546 -513.93546 -0.0023610269 0.015871658 0.014625634 -0.037580373 -513.93546 0 754989 -513.93546 -513.93546 -0.00012314206 -0.0068563362 0.0043591899 0.0021277202 -513.93546 0 Loop time of 1.69015 on 1 procs for 850 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.93152944 -513.935461339 -513.935461339 Force two-norm initial, final = 0.637111 1.03594e-05 Force max component initial, final = 0.556534 5.45501e-06 Final line search alpha, max atom move = 1 5.45501e-06 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4623 | 1.4623 | 1.4623 | 0.0 | 86.52 Neigh | 0.068583 | 0.068583 | 0.068583 | 0.0 | 4.06 Comm | 0.046032 | 0.046032 | 0.046032 | 0.0 | 2.72 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.02 Modify | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.07 Other | | 0.1118 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24658 ave 24658 max 24658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24658 Ave neighs/atom = 212.569 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754989 -513.91105 -513.91105 227.51801 204.70639 72.394297 405.45334 -513.91105 0 755000 -513.91177 -513.91177 34.003012 33.641509 34.264353 34.103173 -513.91177 0 755100 -513.91243 -513.91243 0.33243859 -5.050872 4.1370265 1.9111612 -513.91243 0 755200 -513.91244 -513.91244 -0.70791186 -2.9573772 2.2238782 -1.3902366 -513.91244 0 755300 -513.91244 -513.91244 -1.0539778 -0.51341619 -1.0174192 -1.6310978 -513.91244 0 755400 -513.91244 -513.91244 0.22414909 -0.055697265 0.2609409 0.46720363 -513.91244 0 755500 -513.91244 -513.91244 0.12062233 0.12425324 0.090675066 0.14693868 -513.91244 0 755600 -513.91244 -513.91244 -0.0024559115 0.026384448 0.09991148 -0.13366366 -513.91244 0 755700 -513.91244 -513.91244 -0.001766113 -0.0058288325 -0.0015282062 0.0020586997 -513.91244 0 755705 -513.91244 -513.91244 0.0052955629 0.011758709 -0.00094374017 0.0050717202 -513.91244 0 Loop time of 1.30135 on 1 procs for 716 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.91104569 -513.912437482 -513.912437482 Force two-norm initial, final = 0.379234 1.68489e-05 Force max component initial, final = 0.32262 9.35975e-06 Final line search alpha, max atom move = 1 9.35975e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1275 | 1.1275 | 1.1275 | 0.0 | 86.64 Neigh | 0.0347 | 0.0347 | 0.0347 | 0.0 | 2.67 Comm | 0.066366 | 0.066366 | 0.066366 | 0.0 | 5.10 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.02 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.07 Other | | 0.07155 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24649 ave 24649 max 24649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24649 Ave neighs/atom = 212.491 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755705 -513.90718 -513.90718 55.221832 61.716709 7.718433 96.230354 -513.90718 0 755800 -513.9073 -513.9073 5.8180054 14.500451 8.3491282 -5.3955631 -513.9073 0 755900 -513.90731 -513.90731 7.0904196 5.6335318 3.0290474 12.60868 -513.90731 0 756000 -513.90731 -513.90731 5.3234936 3.3234683 3.277565 9.3694474 -513.90731 0 756100 -513.90732 -513.90732 0.17924994 5.6560848 -2.9115371 -2.2067979 -513.90732 0 756200 -513.90732 -513.90732 0.67488969 0.81955981 1.0405895 0.16451976 -513.90732 0 756300 -513.90732 -513.90732 0.29852043 0.53536461 -0.033841631 0.39403832 -513.90732 0 756400 -513.90732 -513.90732 0.066972658 -0.0059960219 0.19957603 0.0073379706 -513.90732 0 756500 -513.90732 -513.90732 -0.00285305 -0.0062444089 0.015155024 -0.017469765 -513.90732 0 756600 -513.90732 -513.90732 -0.004237999 -0.022678703 -0.0060216837 0.015986389 -513.90732 0 756700 -513.90732 -513.90732 -5.9093323e-05 -0.0001497966 0.00029473281 -0.00032221619 -513.90732 0 756800 -513.90732 -513.90732 1.1297875e-06 3.4958572e-07 1.7416691e-06 1.2981078e-06 -513.90732 0 756900 -513.90732 -513.90732 -2.3092175e-07 -4.1117183e-07 -1.6282894e-07 -1.1876449e-07 -513.90732 0 756911 -513.90732 -513.90732 1.5683916e-08 1.3981725e-08 9.5188526e-09 2.3551171e-08 -513.90732 0 Loop time of 3.55963 on 1 procs for 1206 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.907182614 -513.907316908 -513.907316908 Force two-norm initial, final = 0.0961611 3.83911e-11 Force max component initial, final = 0.0766036 1.87482e-11 Final line search alpha, max atom move = 1 1.87482e-11 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0859 | 3.0859 | 3.0859 | 0.0 | 86.69 Neigh | 0.034765 | 0.034765 | 0.034765 | 0.0 | 0.98 Comm | 0.09643 | 0.09643 | 0.09643 | 0.0 | 2.71 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.01 Modify | 0.0022702 | 0.0022702 | 0.0022702 | 0.0 | 0.06 Other | | 0.3399 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24633 ave 24633 max 24633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24633 Ave neighs/atom = 212.353 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 : 756911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756911 -513.91846 -513.91846 -122.79744 -96.485535 -58.419524 -213.48725 -513.91846 0 757000 -513.91886 -513.91886 -15.840666 -40.639702 -7.1796441 0.29734787 -513.91886 0 757100 -513.91888 -513.91888 -2.318696 1.0684128 -10.728116 2.7036149 -513.91888 0 757200 -513.91889 -513.91889 5.0020731 1.8214384 8.8569599 4.327821 -513.91889 0 757300 -513.91889 -513.91889 0.017557963 0.2291564 1.3873159 -1.5637984 -513.91889 0 757400 -513.91889 -513.91889 0.00029536406 -0.016088772 -0.05974106 0.076715924 -513.91889 0 757500 -513.91889 -513.91889 -0.0095555405 -0.010081962 -0.014062225 -0.0045224351 -513.91889 0 757515 -513.91889 -513.91889 -0.0007634102 -0.00058062381 0.00063410453 -0.0023437113 -513.91889 0 Loop time of 1.55254 on 1 procs for 604 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.918455195 -513.918890577 -513.918890577 Force two-norm initial, final = 0.199635 2.40239e-06 Force max component initial, final = 0.169963 1.86581e-06 Final line search alpha, max atom move = 1 1.86581e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2774 | 1.2774 | 1.2774 | 0.0 | 82.28 Neigh | 0.10449 | 0.10449 | 0.10449 | 0.0 | 6.73 Comm | 0.046055 | 0.046055 | 0.046055 | 0.0 | 2.97 Output | 0.0014801 | 0.0014801 | 0.0014801 | 0.0 | 0.10 Modify | 0.0014725 | 0.0014725 | 0.0014725 | 0.0 | 0.09 Other | | 0.1217 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24645 ave 24645 max 24645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24645 Ave neighs/atom = 212.457 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757515 -513.94747 -513.94747 -289.68679 -232.99152 -121.99401 -514.07484 -513.94747 0 757600 -513.94956 -513.94956 -0.31044146 45.427875 -83.699251 37.340051 -513.94956 0 757700 -513.9497 -513.9497 0.45681957 2.8610629 -4.1736345 2.6830303 -513.9497 0 757800 -513.94971 -513.94971 0.98966262 -1.4209215 -0.76069916 5.1506085 -513.94971 0 757900 -513.94971 -513.94971 -0.078880674 -0.81007051 1.0789807 -0.50555216 -513.94971 0 758000 -513.94971 -513.94971 0.002409307 -0.0003766274 -0.020789223 0.028393771 -513.94971 0 758100 -513.94971 -513.94971 1.0557331e-05 -3.9716029e-06 -9.8454842e-05 0.00013409844 -513.94971 0 758200 -513.94971 -513.94971 5.506221e-06 -3.69701e-05 2.6869553e-05 2.6619211e-05 -513.94971 0 758289 -513.94971 -513.94971 -1.6714252e-08 -2.3358363e-08 -4.6670693e-09 -2.2117325e-08 -513.94971 0 Loop time of 1.20058 on 1 procs for 774 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.947470126 -513.949710876 -513.949710876 Force two-norm initial, final = 0.475798 7.77029e-11 Force max component initial, final = 0.409174 1.85832e-11 Final line search alpha, max atom move = 1 1.85832e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0037 | 1.0037 | 1.0037 | 0.0 | 83.60 Neigh | 0.069981 | 0.069981 | 0.069981 | 0.0 | 5.83 Comm | 0.032954 | 0.032954 | 0.032954 | 0.0 | 2.74 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.08 Other | | 0.09272 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24662 ave 24662 max 24662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24662 Ave neighs/atom = 212.603 Neighbor list builds = 122 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758289 -514.00018 -514.00018 -429.52721 -314.71464 -178.38725 -795.47974 -514.00018 0 758300 -514.00291 -514.00291 -22.988015 32.288121 30.202818 -131.45499 -514.00291 0 758400 -514.00515 -514.00515 -34.625879 -37.233209 -42.116996 -24.527432 -514.00515 0 758500 -514.00534 -514.00534 -1.5275909 -3.431652 0.31731324 -1.468434 -514.00534 0 758600 -514.00534 -514.00534 -0.22899049 -0.0003369028 0.074467149 -0.76110173 -514.00534 0 758700 -514.00534 -514.00534 0.0014866719 0.0090674907 -0.024900142 0.020292667 -514.00534 0 758800 -514.00534 -514.00534 0.0041191087 0.0012712087 -0.023818394 0.034904512 -514.00534 0 758900 -514.00534 -514.00534 0.0001325026 -9.9884033e-05 -0.001255298 0.0017526899 -514.00534 0 758916 -514.00534 -514.00534 -0.00080449669 -0.0022460407 -0.00055790173 0.00039045237 -514.00534 0 Loop time of 1.31441 on 1 procs for 627 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.000178804 -514.005344578 -514.005344578 Force two-norm initial, final = 0.721201 1.89606e-06 Force max component initial, final = 0.63281 1.78546e-06 Final line search alpha, max atom move = 1 1.78546e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0889 | 1.0889 | 1.0889 | 0.0 | 82.84 Neigh | 0.062025 | 0.062025 | 0.062025 | 0.0 | 4.72 Comm | 0.043447 | 0.043447 | 0.043447 | 0.0 | 3.31 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.07 Other | | 0.1189 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24733 ave 24733 max 24733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24733 Ave neighs/atom = 213.216 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758916 -514.08394 -514.08394 -533.87157 -328.56602 -220.89902 -1052.1497 -514.08394 0 759000 -514.09222 -514.09222 -229.89721 -245.95794 -351.82015 -91.913519 -514.09222 0 759100 -514.09248 -514.09248 -10.937826 -15.477638 -10.457266 -6.878575 -514.09248 0 759200 -514.09249 -514.09249 0.52274679 0.71215904 -0.19988116 1.0559625 -514.09249 0 759300 -514.09249 -514.09249 0.23984522 0.22684163 0.22185157 0.27084248 -514.09249 0 759400 -514.09249 -514.09249 0.56273055 0.46814509 0.86520516 0.3548414 -514.09249 0 759500 -514.09249 -514.09249 0.065354995 0.053822617 0.041071526 0.10117084 -514.09249 0 759600 -514.09249 -514.09249 0.051750537 0.12493526 0.044398713 -0.014082359 -514.09249 0 759690 -514.09249 -514.09249 0.0010007565 0.0015907181 0.0022006209 -0.00078906966 -514.09249 0 Loop time of 1.43142 on 1 procs for 774 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.083942048 -514.092490198 -514.092490198 Force two-norm initial, final = 0.930145 2.33308e-06 Force max component initial, final = 0.836311 1.74762e-06 Final line search alpha, max atom move = 1 1.74762e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1755 | 1.1755 | 1.1755 | 0.0 | 82.12 Neigh | 0.077067 | 0.077067 | 0.077067 | 0.0 | 5.38 Comm | 0.04958 | 0.04958 | 0.04958 | 0.0 | 3.46 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.02 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.08 Other | | 0.1279 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24751 ave 24751 max 24751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24751 Ave neighs/atom = 213.371 Neighbor list builds = 152 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759690 -514.20492 -514.20492 -602.60824 -279.25534 -241.11158 -1287.4578 -514.20492 0 759700 -514.21168 -514.21168 -36.138231 -9.3579328 -71.191172 -27.86559 -514.21168 0 759800 -514.21655 -514.21655 -6.6005035 26.943082 -20.983204 -25.761389 -514.21655 0 759900 -514.2166 -514.2166 -3.2430889 19.144528 -13.939599 -14.934196 -514.2166 0 760000 -514.21662 -514.21662 -1.1165224 -1.9577466 -1.8982173 0.50639688 -514.21662 0 760100 -514.21662 -514.21662 0.57469184 0.018089472 0.97460311 0.73138294 -514.21662 0 760200 -514.21662 -514.21662 0.20649346 0.23300818 0.63453104 -0.24805882 -514.21662 0 760300 -514.21662 -514.21662 0.014587709 0.035656511 -0.00044387368 0.008550491 -514.21662 0 760400 -514.21662 -514.21662 0.0028768543 0.045552612 -0.028765644 -0.0081564049 -514.21662 0 760500 -514.21662 -514.21662 0.0005037116 0.00048729056 0.00025197143 0.00077187281 -514.21662 0 760504 -514.21662 -514.21662 6.9545771e-05 0.00014692264 1.9816786e-05 4.189789e-05 -514.21662 0 Loop time of 2.05743 on 1 procs for 814 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.204921665 -514.216621063 -514.216621063 Force two-norm initial, final = 1.11027 1.34838e-07 Force max component initial, final = 1.02233 1.16546e-07 Final line search alpha, max atom move = 1 1.16546e-07 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6104 | 1.6104 | 1.6104 | 0.0 | 78.27 Neigh | 0.19645 | 0.19645 | 0.19645 | 0.0 | 9.55 Comm | 0.068685 | 0.068685 | 0.068685 | 0.0 | 3.34 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.02 Modify | 0.013773 | 0.013773 | 0.013773 | 0.0 | 0.67 Other | | 0.1678 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24763 ave 24763 max 24763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24763 Ave neighs/atom = 213.474 Neighbor list builds = 201 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760504 -514.36589 -514.36589 -636.67387 -187.39712 -237.84872 -1484.7758 -514.36589 0 760600 -514.37968 -514.37968 8.5272842 7.1769318 1.4415991 16.963322 -514.37968 0 760700 -514.37973 -514.37973 3.086546 7.4255142 -1.7059996 3.5401233 -514.37973 0 760800 -514.37974 -514.37974 1.8496842 -2.8451545 1.813611 6.5805961 -514.37974 0 760900 -514.37974 -514.37974 -1.2764797 -1.4817496 0.17889855 -2.5265879 -514.37974 0 761000 -514.37974 -514.37974 -1.1924943 -1.2336781 -2.1969377 -0.14686705 -514.37974 0 761100 -514.37974 -514.37974 -0.20890008 0.29480059 -0.49093001 -0.43057081 -514.37974 0 761200 -514.37974 -514.37974 -0.58732296 -1.0474174 -0.22786156 -0.48668993 -514.37974 0 761300 -514.37974 -514.37974 -0.0020457774 0.0050203765 -0.0042461344 -0.0069115742 -514.37974 0 761366 -514.37974 -514.37974 -0.0032360382 -0.002052537 -0.0004883527 -0.007167225 -514.37974 0 Loop time of 1.43863 on 1 procs for 862 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.365892006 -514.379744617 -514.379744617 Force two-norm initial, final = 1.2574 5.99891e-06 Force max component initial, final = 1.17774 5.68433e-06 Final line search alpha, max atom move = 1 5.68433e-06 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2307 | 1.2307 | 1.2307 | 0.0 | 85.55 Neigh | 0.064264 | 0.064264 | 0.064264 | 0.0 | 4.47 Comm | 0.034868 | 0.034868 | 0.034868 | 0.0 | 2.42 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.02 Modify | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 0.08 Other | | 0.1073 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24791 ave 24791 max 24791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24791 Ave neighs/atom = 213.716 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761366 -514.56451 -514.56451 -640.11496 -89.310697 -216.04197 -1614.9922 -514.56451 0 761400 -514.57698 -514.57698 -95.606701 -108.66807 -217.42648 39.274442 -514.57698 0 761500 -514.57888 -514.57888 -17.303211 35.613566 -65.834298 -21.6889 -514.57888 0 761600 -514.57897 -514.57897 -16.801977 -9.1527039 -6.4345228 -34.818703 -514.57897 0 761700 -514.57898 -514.57898 2.2363243 0.57072932 10.855084 -4.7168409 -514.57898 0 761800 -514.57898 -514.57898 0.081872731 -0.43816224 0.14368892 0.54009151 -514.57898 0 761850 -514.57898 -514.57898 0.0072503557 0.010499982 0.032630809 -0.021379724 -514.57898 0 Loop time of 0.796787 on 1 procs for 484 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.564510609 -514.578977925 -514.578977925 Force two-norm initial, final = 1.35469 5.66711e-05 Force max component initial, final = 1.27966 2.5835e-05 Final line search alpha, max atom move = 1 2.5835e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60653 | 0.60653 | 0.60653 | 0.0 | 76.12 Neigh | 0.10076 | 0.10076 | 0.10076 | 0.0 | 12.65 Comm | 0.03266 | 0.03266 | 0.03266 | 0.0 | 4.10 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.03 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.09 Other | | 0.05588 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24796 ave 24796 max 24796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24796 Ave neighs/atom = 213.759 Neighbor list builds = 166 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761850 -514.79249 -514.79249 -604.59779 4.4832688 -167.95707 -1650.3196 -514.79249 0 761900 -514.80457 -514.80457 68.195132 397.25162 -68.964276 -123.70194 -514.80457 0 762000 -514.80586 -514.80586 9.9543089 9.1302702 12.144077 8.5885798 -514.80586 0 762100 -514.80591 -514.80591 0.80728981 0.65928546 1.4172784 0.34530552 -514.80591 0 762200 -514.80591 -514.80591 -0.41074595 -0.57643347 -0.23437014 -0.42143423 -514.80591 0 762300 -514.80591 -514.80591 -0.004125877 0.033477249 -0.015435429 -0.030419451 -514.80591 0 762400 -514.80591 -514.80591 -3.6910699e-05 -0.0001573053 -0.00029367219 0.0003402454 -514.80591 0 762446 -514.80591 -514.80591 -0.0059584154 -0.00655461 -0.0023192185 -0.0090014179 -514.80591 0 Loop time of 1.62623 on 1 procs for 596 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.792493285 -514.805912451 -514.805912451 Force two-norm initial, final = 1.37802 9.32821e-06 Force max component initial, final = 1.30639 7.12554e-06 Final line search alpha, max atom move = 1 7.12554e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3016 | 1.3016 | 1.3016 | 0.0 | 80.04 Neigh | 0.17767 | 0.17767 | 0.17767 | 0.0 | 10.93 Comm | 0.051892 | 0.051892 | 0.051892 | 0.0 | 3.19 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.06 Other | | 0.09397 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762446 -515.03627 -515.03627 -533.70793 75.421735 -91.119793 -1585.4257 -515.03627 0 762500 -515.04671 -515.04671 -81.23344 -115.55615 -4.380146 -123.76402 -515.04671 0 762600 -515.04746 -515.04746 5.8340622 9.337362 18.63117 -10.466345 -515.04746 0 762700 -515.04747 -515.04747 0.42022921 0.92156361 -0.073068561 0.41219259 -515.04747 0 762800 -515.04747 -515.04747 -0.061753166 -0.041721151 -0.080309573 -0.063228774 -515.04747 0 762900 -515.04747 -515.04747 -0.0010026023 0.0035087345 -0.0030869144 -0.003429627 -515.04747 0 762982 -515.04747 -515.04747 -2.2385694e-05 5.6163241e-05 -0.00015216462 2.8844294e-05 -515.04747 0 Loop time of 0.811397 on 1 procs for 536 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.036274889 -515.047471965 -515.047471965 Force two-norm initial, final = 1.32213 1.36192e-07 Force max component initial, final = 1.254 1.20295e-07 Final line search alpha, max atom move = 1 1.20295e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67007 | 0.67007 | 0.67007 | 0.0 | 82.58 Neigh | 0.057874 | 0.057874 | 0.057874 | 0.0 | 7.13 Comm | 0.023333 | 0.023333 | 0.023333 | 0.0 | 2.88 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.08 Other | | 0.05929 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24846 ave 24846 max 24846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24846 Ave neighs/atom = 214.19 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762982 -515.27967 -515.27967 -440.92934 102.68697 9.6053825 -1435.0804 -515.27967 0 763000 -515.28674 -515.28674 83.05984 428.86103 -195.83481 16.153295 -515.28674 0 763100 -515.2881 -515.2881 -7.6140279 -0.764658 -22.719881 0.64245501 -515.2881 0 763200 -515.28815 -515.28815 -12.978968 -7.9306904 -19.865237 -11.140976 -515.28815 0 763300 -515.28815 -515.28815 -4.3177278 -2.5259556 -1.4168454 -9.0103823 -515.28815 0 763400 -515.28815 -515.28815 -0.018692101 -0.010343839 -0.016799486 -0.028932978 -515.28815 0 763500 -515.28815 -515.28815 -0.00036004536 -0.0017252342 -0.0008632409 0.001508339 -515.28815 0 763600 -515.28815 -515.28815 -1.128282e-05 -4.9962621e-05 4.7419323e-05 -3.1305161e-05 -515.28815 0 763700 -515.28815 -515.28815 2.8429113e-07 -1.7198919e-06 4.0589317e-06 -1.4861664e-06 -515.28815 0 763800 -515.28815 -515.28815 -1.9806862e-08 -5.1269249e-08 -3.1364888e-09 -5.0148473e-09 -515.28815 0 Loop time of 1.72579 on 1 procs for 818 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.279665934 -515.288148105 -515.288148105 Force two-norm initial, final = 1.19841 4.3183e-11 Force max component initial, final = 1.13437 4.04998e-11 Final line search alpha, max atom move = 1 4.04998e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3966 | 1.3966 | 1.3966 | 0.0 | 80.92 Neigh | 0.11452 | 0.11452 | 0.11452 | 0.0 | 6.64 Comm | 0.064137 | 0.064137 | 0.064137 | 0.0 | 3.72 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.07 Other | | 0.1491 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24842 ave 24842 max 24842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24842 Ave neighs/atom = 214.155 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763800 -515.50667 -515.50667 -341.17103 74.70672 125.2691 -1223.4889 -515.50667 0 763900 -515.51249 -515.51249 -2.7867828 -4.8692121 -1.3542683 -2.136868 -515.51249 0 764000 -515.51252 -515.51252 16.046249 13.931743 16.474689 17.732314 -515.51252 0 764100 -515.51252 -515.51252 0.23008252 -0.17014307 0.20323233 0.65715831 -515.51252 0 764190 -515.51252 -515.51252 0.11876732 0.10754018 0.13810412 0.11065765 -515.51252 0 Loop time of 0.867423 on 1 procs for 390 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.506673392 -515.512517284 -515.512517284 Force two-norm initial, final = 1.02818 0.000163901 Force max component initial, final = 0.966683 0.000109082 Final line search alpha, max atom move = 1 0.000109082 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7204 | 0.7204 | 0.7204 | 0.0 | 83.05 Neigh | 0.040438 | 0.040438 | 0.040438 | 0.0 | 4.66 Comm | 0.032511 | 0.032511 | 0.032511 | 0.0 | 3.75 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.06 Other | | 0.07345 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24847 ave 24847 max 24847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24847 Ave neighs/atom = 214.198 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764190 -515.70373 -515.70373 -247.81466 -7.330194 244.11373 -980.2275 -515.70373 0 764200 -515.70671 -515.70671 -2.8900781 135.30508 -160.06673 16.091409 -515.70671 0 764300 -515.70736 -515.70736 13.348562 6.6265964 -2.9645019 36.383592 -515.70736 0 764400 -515.70737 -515.70737 0.10825978 1.4848529 -0.84220935 -0.31786419 -515.70737 0 764500 -515.70737 -515.70737 0.021331402 -1.3024275 0.9095559 0.45686585 -515.70737 0 764600 -515.70737 -515.70737 0.057247241 0.084992818 0.022652644 0.064096261 -515.70737 0 764700 -515.70737 -515.70737 -2.9864273e-05 -7.7668836e-06 -2.1309672e-05 -6.0516263e-05 -515.70737 0 764800 -515.70737 -515.70737 8.0769805e-07 -8.6474026e-06 4.0404833e-06 7.0300134e-06 -515.70737 0 764900 -515.70737 -515.70737 -1.9248443e-08 -7.0003782e-09 -2.7689335e-08 -2.3055616e-08 -515.70737 0 764919 -515.70737 -515.70737 -2.1626627e-08 -5.2318958e-08 -2.2912947e-08 1.0352025e-08 -515.70737 0 Loop time of 1.41685 on 1 procs for 729 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.70372741 -515.707372781 -515.707372781 Force two-norm initial, final = 0.843289 4.96102e-11 Force max component initial, final = 0.774245 4.13132e-11 Final line search alpha, max atom move = 1 4.13132e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1074 | 1.1074 | 1.1074 | 0.0 | 78.16 Neigh | 0.078127 | 0.078127 | 0.078127 | 0.0 | 5.51 Comm | 0.049493 | 0.049493 | 0.049493 | 0.0 | 3.49 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.02 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.07 Other | | 0.1807 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24840 ave 24840 max 24840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24840 Ave neighs/atom = 214.138 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764919 -515.86116 -515.86116 -170.88824 -131.02049 353.16594 -734.81017 -515.86116 0 765000 -515.86318 -515.86318 -0.68330685 -4.2302458 1.52144 0.65888531 -515.86318 0 765100 -515.86319 -515.86319 0.22845781 -0.039106975 1.6053387 -0.88085831 -515.86319 0 765200 -515.86319 -515.86319 0.019164004 -0.1277193 0.021268253 0.16394306 -515.86319 0 765300 -515.86319 -515.86319 0.00027010744 0.00049489465 0.00055305541 -0.00023762773 -515.86319 0 765362 -515.86319 -515.86319 -3.4885429e-07 1.0278951e-06 1.7929154e-05 -2.0003612e-05 -515.86319 0 Loop time of 0.550915 on 1 procs for 443 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 = -515.861157374 -515.863192164 -515.863192164 Force two-norm initial, final = 0.685067 2.48816e-08 Force max component initial, final = 0.580286 1.57994e-08 Final line search alpha, max atom move = 1 1.57994e-08 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46876 | 0.46876 | 0.46876 | 0.0 | 85.09 Neigh | 0.019846 | 0.019846 | 0.019846 | 0.0 | 3.60 Comm | 0.016273 | 0.016273 | 0.016273 | 0.0 | 2.95 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.04 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.10 Other | | 0.04529 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24852 ave 24852 max 24852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24852 Ave neighs/atom = 214.241 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765362 -515.97379 -515.97379 -110.30466 -274.04294 445.18323 -502.05427 -515.97379 0 765400 -515.97472 -515.97472 19.557708 48.3572 -18.008107 28.324031 -515.97472 0 765500 -515.97478 -515.97478 -1.0631098 -4.8263197 1.6786087 -0.04161852 -515.97478 0 765600 -515.97478 -515.97478 0.18957866 2.4608485 0.4678098 -2.3599223 -515.97478 0 765700 -515.97478 -515.97478 -0.85360157 -0.00025756362 -1.9029199 -0.65762728 -515.97478 0 765800 -515.97478 -515.97478 0.23645493 0.24092949 0.11327964 0.35515567 -515.97478 0 765900 -515.97478 -515.97478 0.0015610513 -0.0019992788 0.0045556629 0.0021267697 -515.97478 0 766000 -515.97478 -515.97478 0.00093235475 0.00020327488 0.0016320843 0.00096170507 -515.97478 0 766100 -515.97478 -515.97478 3.2428759e-05 3.3562155e-06 -0.00011407684 0.00020800691 -515.97478 0 766200 -515.97478 -515.97478 4.3940121e-08 5.4184489e-09 8.3401591e-08 4.3000322e-08 -515.97478 0 766233 -515.97478 -515.97478 -1.1483229e-08 -4.0387015e-09 -5.1418495e-09 -2.5269136e-08 -515.97478 0 Loop time of 1.30932 on 1 procs for 871 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.973792966 -515.974776974 -515.974776974 Force two-norm initial, final = 0.590802 2.25635e-11 Force max component initial, final = 0.39643 1.99551e-11 Final line search alpha, max atom move = 1 1.99551e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1128 | 1.1128 | 1.1128 | 0.0 | 84.99 Neigh | 0.027758 | 0.027758 | 0.027758 | 0.0 | 2.12 Comm | 0.059434 | 0.059434 | 0.059434 | 0.0 | 4.54 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.03 Modify | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.09 Other | | 0.1079 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24866 ave 24866 max 24866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24866 Ave neighs/atom = 214.362 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766233 -516.04083 -516.04083 -61.977464 -411.98387 515.45436 -289.40288 -516.04083 0 766300 -516.04122 -516.04122 -8.9387755 -11.003458 -11.670864 -4.1420041 -516.04122 0 766400 -516.04123 -516.04123 -1.7455085 -3.6718401 -1.9421263 0.37744078 -516.04123 0 766500 -516.04123 -516.04123 -0.11091685 0.090496457 -0.23826043 -0.18498657 -516.04123 0 766600 -516.04123 -516.04123 0.06420373 0.28239764 -0.21956852 0.12978207 -516.04123 0 766700 -516.04123 -516.04123 0.0010864372 0.00056999338 0.0015767843 0.001112534 -516.04123 0 766732 -516.04123 -516.04123 -1.1563717e-05 -6.6392631e-08 -3.6696692e-05 2.0719352e-06 -516.04123 0 Loop time of 0.594572 on 1 procs for 499 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.040828519 -516.041227211 -516.041227211 Force two-norm initial, final = 0.575449 9.10305e-08 Force max component initial, final = 0.406983 2.89659e-08 Final line search alpha, max atom move = 1 2.89659e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50178 | 0.50178 | 0.50178 | 0.0 | 84.39 Neigh | 0.025676 | 0.025676 | 0.025676 | 0.0 | 4.32 Comm | 0.018518 | 0.018518 | 0.018518 | 0.0 | 3.11 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.03 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.10 Other | | 0.04781 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766732 -516.06534 -516.06534 -21.86612 -522.982 560.36791 -102.98427 -516.06534 0 766800 -516.0655 -516.0655 -0.15452236 -2.2199491 3.397655 -1.6412729 -516.0655 0 766900 -516.0655 -516.0655 0.91292134 0.70450397 1.7216976 0.31256247 -516.0655 0 767000 -516.0655 -516.0655 0.090881946 -0.060388101 0.13598374 0.1970502 -516.0655 0 767100 -516.0655 -516.0655 0.0030670429 -0.0033664774 -0.0050550075 0.017622613 -516.0655 0 767200 -516.0655 -516.0655 -3.6662977e-06 1.1230431e-06 -1.3929758e-05 1.8078222e-06 -516.0655 0 767300 -516.0655 -516.0655 2.2182102e-07 1.1617941e-07 2.2752164e-07 3.2176202e-07 -516.0655 0 767351 -516.0655 -516.0655 7.8271736e-09 6.9927845e-10 1.8584379e-08 4.1978635e-09 -516.0655 0 Loop time of 0.910433 on 1 procs for 619 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.065335451 -516.065497478 -516.065497478 Force two-norm initial, final = 0.611535 1.56894e-11 Force max component initial, final = 0.44243 1.46687e-11 Final line search alpha, max atom move = 1 1.46687e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79904 | 0.79904 | 0.79904 | 0.0 | 87.76 Neigh | 0.0024359 | 0.0024359 | 0.0024359 | 0.0 | 0.27 Comm | 0.032246 | 0.032246 | 0.032246 | 0.0 | 3.54 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.03 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.12 Other | | 0.07539 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24948 ave 24948 max 24948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24948 Ave neighs/atom = 215.069 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 : 767351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767351 -516.0535 -516.0535 13.56549 -590.39894 577.84882 53.246591 -516.0535 0 767400 -516.05365 -516.05365 -0.46195332 -0.96517561 0.13558502 -0.55626938 -516.05365 0 767500 -516.05365 -516.05365 -0.047685015 -0.088715704 -0.076214896 0.021875554 -516.05365 0 767600 -516.05365 -516.05365 -0.0021302151 0.00073347379 0.00021362256 -0.0073377417 -516.05365 0 767700 -516.05365 -516.05365 5.0330884e-05 -0.00019128751 0.00034784588 -5.5657136e-06 -516.05365 0 767800 -516.05365 -516.05365 2.3131562e-08 -6.9022455e-08 -3.399477e-08 1.7241191e-07 -516.05365 0 767836 -516.05365 -516.05365 8.8643707e-09 5.4072527e-09 3.5182868e-08 -1.3997009e-08 -516.05365 0 Loop time of 0.598282 on 1 procs for 485 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.053496323 -516.053645614 -516.053645614 Force two-norm initial, final = 0.653888 3.42807e-11 Force max component initial, final = 0.466135 2.777e-11 Final line search alpha, max atom move = 1 2.777e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52249 | 0.52249 | 0.52249 | 0.0 | 87.33 Neigh | 0.0027902 | 0.0027902 | 0.0027902 | 0.0 | 0.47 Comm | 0.015643 | 0.015643 | 0.015643 | 0.0 | 2.61 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.03 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.09 Other | | 0.05664 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24935 ave 24935 max 24935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24935 Ave neighs/atom = 214.957 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767836 -516.01364 -516.01364 47.201076 -604.27553 567.61745 178.26131 -516.01364 0 767900 -516.01389 -516.01389 2.1156821 3.2708136 2.009738 1.0664947 -516.01389 0 768000 -516.01389 -516.01389 0.086630307 -0.38954545 0.71018379 -0.060747412 -516.01389 0 768100 -516.01389 -516.01389 0.37556684 0.53427224 0.59890908 -0.006480808 -516.01389 0 768170 -516.01389 -516.01389 0.081360992 0.14473335 0.051593954 0.047755677 -516.01389 0 Loop time of 0.404863 on 1 procs for 334 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 = -516.01364196 -516.013889145 -516.013889145 Force two-norm initial, final = 0.671593 0.000199807 Force max component initial, final = 0.477094 0.000114309 Final line search alpha, max atom move = 1 0.000114309 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34735 | 0.34735 | 0.34735 | 0.0 | 85.79 Neigh | 0.012171 | 0.012171 | 0.012171 | 0.0 | 3.01 Comm | 0.011676 | 0.011676 | 0.011676 | 0.0 | 2.88 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.09 Other | | 0.03321 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24927 ave 24927 max 24927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24927 Ave neighs/atom = 214.888 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 : 768170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768170 -515.95523 -515.95523 81.494508 -561.25772 531.19683 274.54441 -515.95523 0 768200 -515.95559 -515.95559 21.513028 2.4438118 8.5102264 53.585045 -515.95559 0 768300 -515.9556 -515.9556 -0.010588365 0.067135604 -0.6145201 0.5156194 -515.9556 0 768400 -515.9556 -515.9556 -0.49813532 -0.94678013 -0.30358623 -0.2440396 -515.9556 0 768500 -515.9556 -515.9556 -0.058151813 -0.040524714 -0.034467885 -0.09946284 -515.9556 0 768600 -515.9556 -515.9556 -0.00046209477 0.0064347929 -0.0084236282 0.00060255097 -515.9556 0 768700 -515.9556 -515.9556 -9.4057841e-06 4.7645271e-05 0.00010699623 -0.00018285885 -515.9556 0 768730 -515.9556 -515.9556 -3.4916073e-05 -6.2374277e-05 -5.7572379e-06 -3.6616705e-05 -515.9556 0 Loop time of 0.804525 on 1 procs for 560 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.955231661 -515.95560067 -515.95560067 Force two-norm initial, final = 0.652132 5.81648e-08 Force max component initial, final = 0.443142 4.92638e-08 Final line search alpha, max atom move = 1 4.92638e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66202 | 0.66202 | 0.66202 | 0.0 | 82.29 Neigh | 0.012182 | 0.012182 | 0.012182 | 0.0 | 1.51 Comm | 0.037565 | 0.037565 | 0.037565 | 0.0 | 4.67 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.03 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.08 Other | | 0.09185 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24914 ave 24914 max 24914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24914 Ave neighs/atom = 214.776 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768730 -515.88789 -515.88789 117.57675 -465.18546 471.43034 346.48537 -515.88789 0 768800 -515.88835 -515.88835 -5.0210709 -7.1066306 9.7711471 -17.727729 -515.88835 0 768900 -515.88836 -515.88836 1.1211912 1.0574034 1.3281609 0.97800927 -515.88836 0 769000 -515.88836 -515.88836 0.15851969 0.24291619 0.17014981 0.062493067 -515.88836 0 769100 -515.88836 -515.88836 -0.031198057 0.26158288 -0.015428919 -0.33974813 -515.88836 0 769200 -515.88836 -515.88836 -0.00044093307 0.0016196438 -0.0072598922 0.0043174491 -515.88836 0 769300 -515.88836 -515.88836 -0.0009845076 -0.00071684688 -0.0017567172 -0.00047995875 -515.88836 0 769318 -515.88836 -515.88836 -0.00040137393 -0.0012111703 0.00025900565 -0.00025195718 -515.88836 0 Loop time of 1.13943 on 1 procs for 588 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.887893771 -515.888357815 -515.888357815 Force two-norm initial, final = 0.597312 1.00304e-06 Force max component initial, final = 0.372236 9.56615e-07 Final line search alpha, max atom move = 1 9.56615e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0249 | 1.0249 | 1.0249 | 0.0 | 89.94 Neigh | 0.012942 | 0.012942 | 0.012942 | 0.0 | 1.14 Comm | 0.035293 | 0.035293 | 0.035293 | 0.0 | 3.10 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.08 Other | | 0.06526 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24912 ave 24912 max 24912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24912 Ave neighs/atom = 214.759 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769318 -515.82054 -515.82054 151.34097 -329.96299 392.55843 391.42746 -515.82054 0 769400 -515.82104 -515.82104 6.4918661 11.69684 5.8595077 1.9192507 -515.82104 0 769500 -515.82104 -515.82104 -2.6170272 -2.4903238 0.74600534 -6.1067631 -515.82104 0 769600 -515.82104 -515.82104 -1.0505333 -0.039611049 -0.7636615 -2.3483274 -515.82104 0 769700 -515.82104 -515.82104 -0.055664593 -0.03529335 -0.047153273 -0.084547155 -515.82104 0 769800 -515.82104 -515.82104 0.0023459768 0.002865583 0.0024639016 0.0017084458 -515.82104 0 769900 -515.82104 -515.82104 -0.00028044922 -0.00016772656 -0.00034068053 -0.00033294056 -515.82104 0 769925 -515.82104 -515.82104 -6.8004008e-06 -4.7992259e-05 7.3401594e-05 -4.5810537e-05 -515.82104 0 Loop time of 1.49262 on 1 procs for 607 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.820542135 -515.821040484 -515.821040484 Force two-norm initial, final = 0.518341 8.18852e-08 Force max component initial, final = 0.309982 5.79593e-08 Final line search alpha, max atom move = 1 5.79593e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2816 | 1.2816 | 1.2816 | 0.0 | 85.86 Neigh | 0.029556 | 0.029556 | 0.029556 | 0.0 | 1.98 Comm | 0.078431 | 0.078431 | 0.078431 | 0.0 | 5.25 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.06 Other | | 0.102 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24912 ave 24912 max 24912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24912 Ave neighs/atom = 214.759 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 : 769925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769925 -515.76054 -515.76054 171.45518 -185.69699 298.84097 401.22155 -515.76054 0 770000 -515.761 -515.761 -11.242283 6.3804544 3.9941218 -44.101425 -515.761 0 770100 -515.761 -515.761 -0.45530709 -1.9147425 0.51565177 0.033169509 -515.761 0 770200 -515.761 -515.761 -0.006115484 0.011857533 -0.030132575 -7.1409391e-05 -515.761 0 770262 -515.761 -515.761 -0.00072401617 -0.00018827056 -0.001707762 -0.00027601593 -515.761 0 Loop time of 0.913753 on 1 procs for 337 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.760544519 -515.760998079 -515.760998079 Force two-norm initial, final = 0.430661 2.47957e-06 Force max component initial, final = 0.316853 1.34871e-06 Final line search alpha, max atom move = 1 1.34871e-06 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72418 | 0.72418 | 0.72418 | 0.0 | 79.25 Neigh | 0.031258 | 0.031258 | 0.031258 | 0.0 | 3.42 Comm | 0.026178 | 0.026178 | 0.026178 | 0.0 | 2.86 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.06 Other | | 0.1315 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24924 ave 24924 max 24924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24924 Ave neighs/atom = 214.862 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770262 -515.71342 -515.71342 159.44269 -84.153957 192.87213 369.6099 -515.71342 0 770300 -515.71371 -515.71371 -14.452054 -16.518827 -0.12772279 -26.709612 -515.71371 0 770400 -515.71375 -515.71375 0.84756729 0.88992448 1.1450349 0.50774252 -515.71375 0 770500 -515.71375 -515.71375 0.92904711 0.52434385 0.87120565 1.3915918 -515.71375 0 770600 -515.71375 -515.71375 0.439342 0.61398641 0.27393288 0.43010671 -515.71375 0 770700 -515.71375 -515.71375 -0.28167233 -0.19346734 -0.10124334 -0.5503063 -515.71375 0 770800 -515.71375 -515.71375 -0.0002734192 -0.0021726769 -0.0021017028 0.0034541222 -515.71375 0 770900 -515.71375 -515.71375 -4.489455e-05 3.9832813e-05 1.814864e-05 -0.0001926651 -515.71375 0 771000 -515.71375 -515.71375 -6.9067027e-07 -6.6817422e-07 -6.3349359e-07 -7.7034299e-07 -515.71375 0 771069 -515.71375 -515.71375 5.4957825e-08 7.4767216e-08 4.054423e-08 4.956203e-08 -515.71375 0 Loop time of 2.0502 on 1 procs for 807 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.713419153 -515.713748703 -515.713748703 Force two-norm initial, final = 0.343264 8.20959e-11 Force max component initial, final = 0.291921 5.90606e-11 Final line search alpha, max atom move = 1 5.90606e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7449 | 1.7449 | 1.7449 | 0.0 | 85.11 Neigh | 0.07697 | 0.07697 | 0.07697 | 0.0 | 3.75 Comm | 0.095874 | 0.095874 | 0.095874 | 0.0 | 4.68 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0013163 | 0.0013163 | 0.0013163 | 0.0 | 0.06 Other | | 0.1309 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771069 -515.68286 -515.68286 117.3128 -31.283966 79.706997 303.51536 -515.68286 0 771100 -515.68301 -515.68301 4.8334287 -9.6727263 -12.636763 36.809775 -515.68301 0 771200 -515.68304 -515.68304 -3.1408354 -4.9558803 -3.2854066 -1.1812191 -515.68304 0 771300 -515.68304 -515.68304 -0.044900284 -0.23514188 0.70800204 -0.60756101 -515.68304 0 771400 -515.68304 -515.68304 0.78672286 0.57084494 1.0921961 0.69712758 -515.68304 0 771500 -515.68304 -515.68304 0.14604557 -0.019872963 0.12967903 0.32833065 -515.68304 0 771600 -515.68304 -515.68304 2.7224819e-05 2.7479559e-05 1.8957791e-05 3.5237106e-05 -515.68304 0 771698 -515.68304 -515.68304 -9.8035625e-08 -9.6873054e-08 -1.0092814e-07 -9.6305678e-08 -515.68304 0 Loop time of 1.66518 on 1 procs for 629 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.682861566 -515.683038201 -515.683038201 Force two-norm initial, final = 0.253074 1.67621e-10 Force max component initial, final = 0.239745 7.97298e-11 Final line search alpha, max atom move = 1 7.97298e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3649 | 1.3649 | 1.3649 | 0.0 | 81.97 Neigh | 0.076091 | 0.076091 | 0.076091 | 0.0 | 4.57 Comm | 0.059494 | 0.059494 | 0.059494 | 0.0 | 3.57 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.06 Other | | 0.1635 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24903 ave 24903 max 24903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24903 Ave neighs/atom = 214.681 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 : 771698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771698 -515.67059 -515.67059 57.305244 -5.5709883 -35.085085 212.5718 -515.67059 0 771700 -515.6706 -515.6706 -2.5207016 4.5771285 0.32202635 -12.46126 -515.6706 0 771800 -515.67065 -515.67065 1.8302079 3.8074509 1.2566358 0.42653702 -515.67065 0 771900 -515.67065 -515.67065 1.7933727 2.3385414 2.2046382 0.83693863 -515.67065 0 772000 -515.67065 -515.67065 0.53249327 1.274419 1.0590765 -0.73601569 -515.67065 0 772100 -515.67065 -515.67065 0.0067459194 -0.026761511 0.002590177 0.044409093 -515.67065 0 772200 -515.67065 -515.67065 -0.0034999132 -0.0026599689 -0.0039400063 -0.0038997644 -515.67065 0 772300 -515.67065 -515.67065 -1.1083745e-05 -1.4787729e-05 -1.0567957e-05 -7.8955505e-06 -515.67065 0 772400 -515.67065 -515.67065 -5.0822256e-07 -6.7447419e-07 -5.0476787e-07 -3.4542561e-07 -515.67065 0 772499 -515.67065 -515.67065 4.5348167e-09 5.7320067e-09 5.6201759e-09 2.2522675e-09 -515.67065 0 Loop time of 1.52501 on 1 procs for 801 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.670589666 -515.670653631 -515.670653631 Force two-norm initial, final = 0.171497 9.39897e-12 Force max component initial, final = 0.167922 4.52822e-12 Final line search alpha, max atom move = 1 4.52822e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.365 | 1.365 | 1.365 | 0.0 | 89.51 Neigh | 0.0068364 | 0.0068364 | 0.0068364 | 0.0 | 0.45 Comm | 0.032298 | 0.032298 | 0.032298 | 0.0 | 2.12 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.02 Modify | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 0.08 Other | | 0.1194 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24895 ave 24895 max 24895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24895 Ave neighs/atom = 214.612 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772499 -515.67642 -515.67642 -8.9875794 15.966029 -147.32559 104.39682 -515.67642 0 772500 -515.67642 -515.67642 14.629546 31.664168 9.5923473 2.6321233 -515.67642 0 772600 -515.67645 -515.67645 -1.1960011 -0.081227009 -0.34708226 -3.159694 -515.67645 0 772700 -515.67645 -515.67645 -2.2197884 -1.7494228 -2.4211273 -2.4888151 -515.67645 0 772800 -515.67645 -515.67645 -0.83684625 -0.29281191 -0.97626829 -1.2414585 -515.67645 0 772900 -515.67645 -515.67645 -0.067760086 -0.21800057 -0.036158882 0.050879191 -515.67645 0 773000 -515.67645 -515.67645 -0.017662147 -0.024187237 -0.049166456 0.020367251 -515.67645 0 773100 -515.67645 -515.67645 -0.0022451667 -0.0055176904 -0.0016319573 0.00041414779 -515.67645 0 773200 -515.67645 -515.67645 -0.00074869569 -0.0016671628 -0.0008423911 0.00026346684 -515.67645 0 773300 -515.67645 -515.67645 6.712251e-07 -2.3491369e-06 -1.8537455e-06 6.2165577e-06 -515.67645 0 773392 -515.67645 -515.67645 -2.1506421e-08 2.1086925e-08 7.0164842e-09 -9.2622673e-08 -515.67645 0 Loop time of 2.32309 on 1 procs for 893 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.676415302 -515.676452292 -515.676452292 Force two-norm initial, final = 0.14648 7.62192e-11 Force max component initial, final = 0.116386 7.31674e-11 Final line search alpha, max atom move = 1 7.31674e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1101 | 2.1101 | 2.1101 | 0.0 | 90.83 Neigh | 0.0096674 | 0.0096674 | 0.0096674 | 0.0 | 0.42 Comm | 0.055226 | 0.055226 | 0.055226 | 0.0 | 2.38 Output | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.02 Modify | 0.001631 | 0.001631 | 0.001631 | 0.0 | 0.07 Other | | 0.146 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 773392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773392 -515.69849 -515.69849 -65.548144 62.622607 -252.87967 -6.3873724 -515.69849 0 773400 -515.69859 -515.69859 39.810776 4.9261515 71.178252 43.327926 -515.69859 0 773500 -515.69859 -515.69859 0.23502855 -0.094663694 0.12094189 0.67880746 -515.69859 0 773600 -515.69859 -515.69859 0.30290701 -0.45587278 0.33279524 1.0317986 -515.69859 0 773700 -515.69859 -515.69859 -0.26903163 -0.48295759 -0.47021795 0.14608066 -515.69859 0 773797 -515.69859 -515.69859 6.0191476e-05 0.00038163811 2.6835816e-05 -0.0002278995 -515.69859 0 Loop time of 1.14812 on 1 procs for 405 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.69849194 -515.698590416 -515.698590416 Force two-norm initial, final = 0.213239 2.78232e-06 Force max component initial, final = 0.199772 6.62898e-07 Final line search alpha, max atom move = 1 6.62898e-07 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96068 | 0.96068 | 0.96068 | 0.0 | 83.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017372 | 0.017372 | 0.017372 | 0.0 | 1.51 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.07 Other | | 0.1692 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24927 ave 24927 max 24927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24927 Ave neighs/atom = 214.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773797 -515.73357 -515.73357 -94.43787 161.86227 -347.28509 -97.890788 -515.73357 0 773800 -515.73363 -515.73363 95.025543 -95.317823 318.11386 62.280596 -515.73363 0 773900 -515.73378 -515.73378 1.0176588 -1.1334131 1.3634245 2.8229651 -515.73378 0 774000 -515.73378 -515.73378 1.0876016 0.9140713 0.67132905 1.6774044 -515.73378 0 774100 -515.73378 -515.73378 0.10984051 -0.33562895 0.35926158 0.30588891 -515.73378 0 774200 -515.73378 -515.73378 0.0019995176 0.0016912055 0.00055490869 0.0037524386 -515.73378 0 774294 -515.73378 -515.73378 0.00011770913 0.001894501 -0.0010044506 -0.00053692301 -515.73378 0 Loop time of 1.3585 on 1 procs for 497 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.733574305 -515.733776082 -515.733776082 Force two-norm initial, final = 0.320938 1.82163e-06 Force max component initial, final = 0.274339 1.49633e-06 Final line search alpha, max atom move = 1 1.49633e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.158 | 1.158 | 1.158 | 0.0 | 85.24 Neigh | 0.033939 | 0.033939 | 0.033939 | 0.0 | 2.50 Comm | 0.044279 | 0.044279 | 0.044279 | 0.0 | 3.26 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.05 Other | | 0.1214 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24952 ave 24952 max 24952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24952 Ave neighs/atom = 215.103 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 : 774294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774294 -515.77694 -515.77694 -100.05692 288.25276 -428.93831 -159.48522 -515.77694 0 774300 -515.77718 -515.77718 20.151941 26.677574 11.058821 22.719429 -515.77718 0 774400 -515.77723 -515.77723 1.7364497 1.0423083 2.733586 1.4334547 -515.77723 0 774500 -515.77723 -515.77723 -0.071453574 -0.16504296 -0.079141047 0.029823282 -515.77723 0 774544 -515.77723 -515.77723 -0.066069975 -0.075320645 -0.070343895 -0.052545383 -515.77723 0 Loop time of 0.719024 on 1 procs for 250 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.776940224 -515.777229211 -515.777229211 Force two-norm initial, final = 0.434929 9.29009e-05 Force max component initial, final = 0.338818 5.94823e-05 Final line search alpha, max atom move = 1 5.94823e-05 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60849 | 0.60849 | 0.60849 | 0.0 | 84.63 Neigh | 0.019442 | 0.019442 | 0.019442 | 0.0 | 2.70 Comm | 0.011606 | 0.011606 | 0.011606 | 0.0 | 1.61 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.05 Other | | 0.07904 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24961 ave 24961 max 24961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24961 Ave neighs/atom = 215.181 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774544 -515.82203 -515.82203 -91.297932 406.29298 -495.76346 -184.42331 -515.82203 0 774600 -515.82234 -515.82234 10.659464 -6.9296844 18.537393 20.370684 -515.82234 0 774700 -515.82235 -515.82235 0.62510479 -0.01374021 0.83811693 1.0509377 -515.82235 0 774800 -515.82235 -515.82235 0.35373953 0.61445108 -0.30171284 0.74848035 -515.82235 0 774900 -515.82235 -515.82235 0.011726492 0.15696918 0.23833087 -0.36012058 -515.82235 0 774948 -515.82235 -515.82235 0.03486857 0.072300246 -0.063764656 0.096070121 -515.82235 0 Loop time of 1.17806 on 1 procs for 404 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.822032584 -515.822349939 -515.822349939 Force two-norm initial, final = 0.532647 0.000108192 Force max component initial, final = 0.391574 7.58802e-05 Final line search alpha, max atom move = 1 7.58802e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0339 | 1.0339 | 1.0339 | 0.0 | 87.76 Neigh | 0.046543 | 0.046543 | 0.046543 | 0.0 | 3.95 Comm | 0.019439 | 0.019439 | 0.019439 | 0.0 | 1.65 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.07 Other | | 0.07721 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24926 ave 24926 max 24926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24926 Ave neighs/atom = 214.879 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 : 774948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774948 -515.86071 -515.86071 -69.327394 500.92546 -543.49607 -165.41157 -515.86071 0 775000 -515.86097 -515.86097 -13.131959 10.502353 -11.603832 -38.2944 -515.86097 0 775100 -515.86098 -515.86098 -0.012414333 -0.31736715 0.15525254 0.12487162 -515.86098 0 775200 -515.86098 -515.86098 -0.030681129 0.071587612 0.029355283 -0.19298628 -515.86098 0 775288 -515.86098 -515.86098 -0.0064159754 0.0034698686 -0.052440023 0.029722228 -515.86098 0 Loop time of 0.972066 on 1 procs for 340 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.860705454 -515.860977033 -515.860977033 Force two-norm initial, final = 0.601586 5.09993e-05 Force max component initial, final = 0.429245 4.14243e-05 Final line search alpha, max atom move = 1 4.14243e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83696 | 0.83696 | 0.83696 | 0.0 | 86.10 Neigh | 0.028413 | 0.028413 | 0.028413 | 0.0 | 2.92 Comm | 0.030732 | 0.030732 | 0.030732 | 0.0 | 3.16 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.05 Other | | 0.07532 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24926 ave 24926 max 24926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24926 Ave neighs/atom = 214.879 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 : 775288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775288 -515.88391 -515.88391 -37.114493 557.66308 -568.22746 -100.77911 -515.88391 0 775300 -515.88408 -515.88408 8.819503 5.474734 12.51624 8.4675347 -515.88408 0 775400 -515.88409 -515.88409 -1.9366211 -4.2719466 -1.1833209 -0.35459586 -515.88409 0 775500 -515.88409 -515.88409 0.027642249 0.10794513 -0.029833795 0.0048154075 -515.88409 0 775600 -515.88409 -515.88409 0.0096126656 0.026962036 0.025433962 -0.023558001 -515.88409 0 775700 -515.88409 -515.88409 0.0001336972 0.00063856272 0.00068807939 -0.0009255505 -515.88409 0 775800 -515.88409 -515.88409 8.9879934e-09 4.6023401e-08 -1.87269e-08 -3.3252131e-10 -515.88409 0 775801 -515.88409 -515.88409 -8.6669743e-08 -2.9114645e-08 -9.8052033e-08 -1.3284255e-07 -515.88409 0 Loop time of 1.43279 on 1 procs for 513 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.883907482 -515.884090904 -515.884090904 Force two-norm initial, final = 0.634878 1.33024e-10 Force max component initial, final = 0.448753 1.04912e-10 Final line search alpha, max atom move = 1 1.04912e-10 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1744 | 1.1744 | 1.1744 | 0.0 | 81.97 Neigh | 0.052149 | 0.052149 | 0.052149 | 0.0 | 3.64 Comm | 0.038483 | 0.038483 | 0.038483 | 0.0 | 2.69 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.06 Other | | 0.1666 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24920 ave 24920 max 24920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24920 Ave neighs/atom = 214.828 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 : 775801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775801 -515.88263 -515.88263 1.9832784 566.18708 -566.91103 6.6737894 -515.88263 0 775900 -515.88276 -515.88276 -0.010116362 0.082327438 -0.12940084 0.016724317 -515.88276 0 776000 -515.88276 -515.88276 0.43265434 0.53766133 -0.68414262 1.4444443 -515.88276 0 776100 -515.88276 -515.88276 -0.0012397958 -0.0080151535 -0.011937686 0.016233452 -515.88276 0 776200 -515.88276 -515.88276 -9.4433547e-05 0.0086982501 -0.013602882 0.0046213312 -515.88276 0 776300 -515.88276 -515.88276 -8.7094281e-06 -2.064137e-05 -7.3014952e-06 1.8145803e-06 -515.88276 0 776372 -515.88276 -515.88276 3.8044865e-10 -9.4081909e-09 4.0899022e-07 -3.9844068e-07 -515.88276 0 Loop time of 1.48174 on 1 procs for 571 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.882631356 -515.882763048 -515.882763048 Force two-norm initial, final = 0.632871 4.7179e-10 Force max component initial, final = 0.447699 3.23078e-10 Final line search alpha, max atom move = 1 3.23078e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2668 | 1.2668 | 1.2668 | 0.0 | 85.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053836 | 0.053836 | 0.053836 | 0.0 | 3.63 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.06 Other | | 0.1601 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776372 -515.84902 -515.84902 44.533272 522.36564 -538.3381 149.57228 -515.84902 0 776400 -515.84923 -515.84923 1.0453342 -24.768491 13.065623 14.838871 -515.84923 0 776500 -515.84924 -515.84924 1.054703 4.4618976 0.97811771 -2.2759062 -515.84924 0 776600 -515.84924 -515.84924 -0.013957702 0.07366117 -0.065831271 -0.049703004 -515.84924 0 776700 -515.84924 -515.84924 0.0011065123 0.001300441 0.00065725905 0.0013618367 -515.84924 0 776709 -515.84924 -515.84924 0.00042948234 0.00059828978 0.00029093605 0.00039922119 -515.84924 0 Loop time of 0.417944 on 1 procs for 337 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.849015859 -515.849242661 -515.849242661 Force two-norm initial, final = 0.606293 6.60078e-07 Force max component initial, final = 0.425135 4.72382e-07 Final line search alpha, max atom move = 1 4.72382e-07 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35166 | 0.35166 | 0.35166 | 0.0 | 84.14 Neigh | 0.017546 | 0.017546 | 0.017546 | 0.0 | 4.20 Comm | 0.012984 | 0.012984 | 0.012984 | 0.0 | 3.11 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.11 Other | | 0.03521 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24872 ave 24872 max 24872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24872 Ave neighs/atom = 214.414 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 : 776709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776709 -515.77744 -515.77744 88.180453 430.3824 -483.37953 317.53849 -515.77744 0 776800 -515.77803 -515.77803 7.4031275 -9.310104 29.069199 2.4502871 -515.77803 0 776900 -515.77803 -515.77803 -0.046859954 2.3760514 -0.87051336 -1.6461179 -515.77803 0 777000 -515.77803 -515.77803 -0.091896311 -0.0062011741 -0.13073972 -0.13874804 -515.77803 0 777076 -515.77803 -515.77803 -8.7837309e-05 7.2211568e-05 0.00081715696 -0.0011528805 -515.77803 0 Loop time of 0.562374 on 1 procs for 367 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.777444542 -515.778029875 -515.778029875 Force two-norm initial, final = 0.579245 7.29221e-06 Force max component initial, final = 0.381748 2.24887e-06 Final line search alpha, max atom move = 1 2.24887e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46277 | 0.46277 | 0.46277 | 0.0 | 82.29 Neigh | 0.043997 | 0.043997 | 0.043997 | 0.0 | 7.82 Comm | 0.014151 | 0.014151 | 0.014151 | 0.0 | 2.52 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.07 Other | | 0.04098 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24863 ave 24863 max 24863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24863 Ave neighs/atom = 214.336 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777076 -515.66547 -515.66547 132.05542 302.6801 -405.42923 498.91538 -515.66547 0 777100 -515.66665 -515.66665 12.444766 11.899376 16.535918 8.8990048 -515.66665 0 777200 -515.66677 -515.66677 -1.8067284 -4.2473212 -1.5303668 0.35750273 -515.66677 0 777300 -515.66677 -515.66677 -0.0046396739 0.15512676 -0.09461719 -0.074428593 -515.66677 0 777400 -515.66677 -515.66677 -0.0073720466 -0.011523699 -0.0084484315 -0.0021440096 -515.66677 0 777488 -515.66677 -515.66677 0.00080197945 0.00080274975 0.00082360638 0.00077958221 -515.66677 0 Loop time of 0.891651 on 1 procs for 412 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.665470064 -515.666770926 -515.666770926 Force two-norm initial, final = 0.585155 1.10044e-06 Force max component initial, final = 0.394049 6.50693e-07 Final line search alpha, max atom move = 1 6.50693e-07 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68428 | 0.68428 | 0.68428 | 0.0 | 76.74 Neigh | 0.052979 | 0.052979 | 0.052979 | 0.0 | 5.94 Comm | 0.057383 | 0.057383 | 0.057383 | 0.0 | 6.44 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.06 Other | | 0.09635 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24890 ave 24890 max 24890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24890 Ave neighs/atom = 214.569 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777488 -515.51441 -515.51441 176.98846 158.40591 -310.16089 682.72035 -515.51441 0 777500 -515.51633 -515.51633 -200.55653 -191.18791 -351.49914 -58.982528 -515.51633 0 777600 -515.51683 -515.51683 -3.1130018 9.5290068 -5.3266201 -13.541392 -515.51683 0 777700 -515.51683 -515.51683 -0.88286145 -1.4847782 -0.5158105 -0.64799565 -515.51683 0 777800 -515.51683 -515.51683 -0.3928752 -0.67364875 0.18821564 -0.6931925 -515.51683 0 777900 -515.51683 -515.51683 0.34816017 0.20407872 0.50149425 0.33890754 -515.51683 0 778000 -515.51683 -515.51683 0.079998639 0.15192431 0.041232486 0.046839126 -515.51683 0 778100 -515.51683 -515.51683 0.078571563 -0.013294697 -0.035590688 0.28460007 -515.51683 0 778200 -515.51683 -515.51683 0.023842922 -0.4270312 -0.26685051 0.76541048 -515.51683 0 778272 -515.51683 -515.51683 -0.00030411206 -0.0038040527 0.0081596619 -0.0052679455 -515.51683 0 Loop time of 0.96003 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.51441189 -515.51683187 -515.51683187 Force two-norm initial, final = 0.646025 1.01089e-05 Force max component initial, final = 0.539291 6.44731e-06 Final line search alpha, max atom move = 1 6.44731e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81703 | 0.81703 | 0.81703 | 0.0 | 85.10 Neigh | 0.030507 | 0.030507 | 0.030507 | 0.0 | 3.18 Comm | 0.029421 | 0.029421 | 0.029421 | 0.0 | 3.06 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.03 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.10 Other | | 0.08178 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24901 ave 24901 max 24901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24901 Ave neighs/atom = 214.664 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778272 -515.32953 -515.32953 225.58499 20.85142 -204.93952 860.84306 -515.32953 0 778300 -515.33311 -515.33311 77.10328 144.96679 141.87364 -55.530589 -515.33311 0 778400 -515.33346 -515.33346 1.7589137 1.9584026 0.046149518 3.272189 -515.33346 0 778500 -515.33347 -515.33347 -0.45333292 0.173201 -0.2815815 -1.2516183 -515.33347 0 778600 -515.33347 -515.33347 0.007189952 -0.005145074 0.078199817 -0.051484887 -515.33347 0 778700 -515.33347 -515.33347 3.1043215e-05 0.00019669224 -0.0001192136 1.5651006e-05 -515.33347 0 778800 -515.33347 -515.33347 -1.4717467e-08 -3.6373851e-08 3.8762288e-08 -4.6540838e-08 -515.33347 0 778897 -515.33347 -515.33347 9.2369495e-09 1.3715855e-08 8.9399981e-10 1.3100993e-08 -515.33347 0 Loop time of 1.15324 on 1 procs for 625 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.329533117 -515.333465659 -515.333465659 Force two-norm initial, final = 0.754163 1.56703e-11 Force max component initial, final = 0.680123 1.08404e-11 Final line search alpha, max atom move = 1 1.08404e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99432 | 0.99432 | 0.99432 | 0.0 | 86.22 Neigh | 0.035726 | 0.035726 | 0.035726 | 0.0 | 3.10 Comm | 0.036163 | 0.036163 | 0.036163 | 0.0 | 3.14 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.08 Other | | 0.08586 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778897 -515.1198 -515.1198 282.71247 -84.92417 -97.831718 1030.8933 -515.1198 0 778900 -515.12161 -515.12161 435.05418 -268.86399 -528.43454 2102.4611 -515.12161 0 779000 -515.12558 -515.12558 -13.839079 -17.24081 -22.851155 -1.4252738 -515.12558 0 779100 -515.12559 -515.12559 -1.3748414 -4.5144593 2.6496344 -2.2596994 -515.12559 0 779200 -515.12559 -515.12559 0.1351334 0.079841152 -0.65270824 0.9782673 -515.12559 0 779300 -515.12559 -515.12559 0.015412645 0.041478588 0.03025576 -0.025496411 -515.12559 0 779400 -515.12559 -515.12559 0.0025952808 0.0028542108 0.0025108325 0.002420799 -515.12559 0 779439 -515.12559 -515.12559 -9.3692288e-05 0.0024336036 -0.0011165056 -0.0015981748 -515.12559 0 Loop time of 0.655063 on 1 procs for 542 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.119795207 -515.125589112 -515.125589112 Force two-norm initial, final = 0.885929 2.51764e-06 Force max component initial, final = 0.81469 1.92424e-06 Final line search alpha, max atom move = 1 1.92424e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54631 | 0.54631 | 0.54631 | 0.0 | 83.40 Neigh | 0.033108 | 0.033108 | 0.033108 | 0.0 | 5.05 Comm | 0.020532 | 0.020532 | 0.020532 | 0.0 | 3.13 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.04 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.10 Other | | 0.05421 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24833 ave 24833 max 24833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24833 Ave neighs/atom = 214.078 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779439 -514.89733 -514.89733 354.70244 -135.10515 3.4698469 1195.7426 -514.89733 0 779500 -514.90503 -514.90503 18.246261 12.640062 17.990499 24.108221 -514.90503 0 779600 -514.90527 -514.90527 -32.209624 -50.828082 -22.130946 -23.669845 -514.90527 0 779700 -514.90528 -514.90528 3.2736069 2.9730963 2.8576084 3.9901159 -514.90528 0 779800 -514.90528 -514.90528 0.53154449 0.44167877 1.0724016 0.080553104 -514.90528 0 779900 -514.90528 -514.90528 -0.00017145803 -0.0028970198 0.004192944 -0.0018102983 -514.90528 0 780000 -514.90528 -514.90528 -1.8495392e-05 -2.31445e-05 -1.7590367e-05 -1.4751308e-05 -514.90528 0 780086 -514.90528 -514.90528 -1.8391446e-06 -1.1987138e-06 -2.127318e-06 -2.1914022e-06 -514.90528 0 Loop time of 1.0918 on 1 procs for 647 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.897327142 -514.905276154 -514.905276154 Force two-norm initial, final = 1.0219 2.81641e-09 Force max component initial, final = 0.94531 1.73233e-09 Final line search alpha, max atom move = 1 1.73233e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92657 | 0.92657 | 0.92657 | 0.0 | 84.87 Neigh | 0.046707 | 0.046707 | 0.046707 | 0.0 | 4.28 Comm | 0.025943 | 0.025943 | 0.025943 | 0.0 | 2.38 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.07 Other | | 0.09156 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24815 ave 24815 max 24815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24815 Ave neighs/atom = 213.922 Neighbor list builds = 85 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780086 -514.67646 -514.67646 433.14378 -123.78968 89.884971 1333.3361 -514.67646 0 780100 -514.68428 -514.68428 -182.08763 -58.71869 -274.98998 -212.55422 -514.68428 0 780200 -514.68653 -514.68653 -49.930157 -79.609607 -49.176853 -21.004011 -514.68653 0 780300 -514.68656 -514.68656 -2.5752949 6.0699704 -7.7719632 -6.0238917 -514.68656 0 780400 -514.68656 -514.68656 -0.074654391 1.8421079 -0.26546312 -1.800608 -514.68656 0 780500 -514.68656 -514.68656 0.010236349 -0.074396052 -0.034497867 0.13960297 -514.68656 0 780600 -514.68656 -514.68656 -0.0092290433 -0.00595538 -0.013233049 -0.0084987007 -514.68656 0 780634 -514.68656 -514.68656 0.00036759516 0.0022470747 -0.0010602352 -8.4054054e-05 -514.68656 0 Loop time of 1.14584 on 1 procs for 548 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.676464012 -514.6865586 -514.6865586 Force two-norm initial, final = 1.13408 2.2528e-06 Force max component initial, final = 1.05461 1.77883e-06 Final line search alpha, max atom move = 1 1.77883e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92376 | 0.92376 | 0.92376 | 0.0 | 80.62 Neigh | 0.063674 | 0.063674 | 0.063674 | 0.0 | 5.56 Comm | 0.044788 | 0.044788 | 0.044788 | 0.0 | 3.91 Output | 0.013663 | 0.013663 | 0.013663 | 0.0 | 1.19 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.07 Other | | 0.09917 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24760 ave 24760 max 24760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24760 Ave neighs/atom = 213.448 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780634 -514.68671 -514.68671 -0.37063101 -0.10527267 0.2359432 -1.2425636 -514.68671 0 780700 -514.68671 -514.68671 -0.0013008905 -0.0027368093 -0.0050288625 0.0038630001 -514.68671 0 780705 -514.68671 -514.68671 0.013165065 0.018899289 0.011131107 0.0094647996 -514.68671 0 Loop time of 0.0774829 on 1 procs for 71 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.686711716 -514.686711722 -514.686711722 Force two-norm initial, final = 0.001041 1.99104e-05 Force max component initial, final = 0.000983451 1.49582e-05 Final line search alpha, max atom move = 1 1.49582e-05 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068353 | 0.068353 | 0.068353 | 0.0 | 88.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022564 | 0.0022564 | 0.0022564 | 0.0 | 2.91 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.12 Other | | 0.006765 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24760 ave 24760 max 24760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24760 Ave neighs/atom = 213.448 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 : 780705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780705 -514.47163 -514.47163 496.97935 -65.248426 151.69965 1404.4868 -514.47163 0 780800 -514.48323 -514.48323 2.2467541 4.1280087 -0.25496084 2.8672144 -514.48323 0 780900 -514.48327 -514.48327 5.0540589 8.6739349 3.7084416 2.7798002 -514.48327 0 781000 -514.48327 -514.48327 -2.59004 -4.4987424 -0.33457543 -2.9368022 -514.48327 0 781100 -514.48327 -514.48327 0.086388954 0.18293527 0.23482191 -0.15859032 -514.48327 0 781200 -514.48327 -514.48327 0.02021945 0.1056305 0.045023891 -0.089996037 -514.48327 0 781300 -514.48327 -514.48327 0.023412565 -0.014585407 0.020632051 0.06419105 -514.48327 0 781400 -514.48327 -514.48327 0.0038781584 0.0019105794 0.0011557407 0.008568155 -514.48327 0 781500 -514.48327 -514.48327 -7.2439639e-06 -7.6657724e-06 -6.9217789e-06 -7.1443403e-06 -514.48327 0 781600 -514.48327 -514.48327 1.530591e-08 -8.4839112e-09 7.2705913e-08 -1.8304271e-08 -514.48327 0 781655 -514.48327 -514.48327 -1.3577258e-09 -1.9696795e-09 -1.9827854e-09 -1.2071257e-10 -514.48327 0 Loop time of 1.94291 on 1 procs for 950 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.471626652 -514.483272089 -514.483272089 Force two-norm initial, final = 1.19045 8.9057e-12 Force max component initial, final = 1.11161 2.12054e-12 Final line search alpha, max atom move = 1 2.12054e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6572 | 1.6572 | 1.6572 | 0.0 | 85.29 Neigh | 0.044343 | 0.044343 | 0.044343 | 0.0 | 2.28 Comm | 0.090778 | 0.090778 | 0.090778 | 0.0 | 4.67 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0013604 | 0.0013604 | 0.0013604 | 0.0 | 0.07 Other | | 0.149 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24720 ave 24720 max 24720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24720 Ave neighs/atom = 213.103 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781655 -514.29396 -514.29396 535.32139 25.001977 185.55695 1395.4052 -514.29396 0 781700 -514.30529 -514.30529 -12.945685 -13.326009 -14.178303 -11.332743 -514.30529 0 781800 -514.30609 -514.30609 42.09807 44.233186 50.43828 31.622745 -514.30609 0 781900 -514.3061 -514.3061 0.73800911 0.76248124 0.91323819 0.53830789 -514.3061 0 782000 -514.3061 -514.3061 1.71798 -0.022186726 1.4821591 3.6939676 -514.3061 0 782100 -514.30611 -514.30611 0.23223542 -0.76075401 -0.60765264 2.0651129 -514.30611 0 782200 -514.30611 -514.30611 4.9869828e-05 -9.7124946e-05 -8.1057642e-05 0.00032779207 -514.30611 0 782214 -514.30611 -514.30611 0.00011076032 0.004203945 -0.0026838288 -0.0011878353 -514.30611 0 Loop time of 0.702352 on 1 procs for 559 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.293959939 -514.30610543 -514.30610543 Force two-norm initial, final = 1.18162 4.14189e-06 Force max component initial, final = 1.1053 3.33326e-06 Final line search alpha, max atom move = 1 3.33326e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57634 | 0.57634 | 0.57634 | 0.0 | 82.06 Neigh | 0.045446 | 0.045446 | 0.045446 | 0.0 | 6.47 Comm | 0.022395 | 0.022395 | 0.022395 | 0.0 | 3.19 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.03 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.09 Other | | 0.05731 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24720 ave 24720 max 24720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24720 Ave neighs/atom = 213.103 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782214 -514.15072 -514.15072 546.86671 133.97225 197.20293 1309.425 -514.15072 0 782300 -514.162 -514.162 7.5000328 34.727336 -3.6361913 -8.5910464 -514.162 0 782400 -514.16215 -514.16215 2.0766652 -2.4021844 7.8037867 0.8283934 -514.16215 0 782500 -514.16216 -514.16216 -0.053623992 0.055621033 0.11725861 -0.33375161 -514.16216 0 782600 -514.16216 -514.16216 0.00099273081 -0.010336159 0.0036147925 0.0096995591 -514.16216 0 782700 -514.16216 -514.16216 6.8623038e-05 7.5855547e-05 6.7879365e-05 6.2134201e-05 -514.16216 0 782800 -514.16216 -514.16216 4.4607792e-08 8.7864203e-08 -6.2675167e-08 1.0863434e-07 -514.16216 0 782900 -514.16216 -514.16216 -1.922962e-09 3.9369322e-10 -4.4624023e-09 -1.7001769e-09 -514.16216 0 782912 -514.16216 -514.16216 -1.0044726e-08 -2.0868729e-08 -1.0288488e-09 -8.2365995e-09 -514.16216 0 Loop time of 1.01604 on 1 procs for 698 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.150722029 -514.162157507 -514.162157507 Force two-norm initial, final = 1.11365 1.86411e-11 Force max component initial, final = 1.03815 1.65616e-11 Final line search alpha, max atom move = 1 1.65616e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84839 | 0.84839 | 0.84839 | 0.0 | 83.50 Neigh | 0.052632 | 0.052632 | 0.052632 | 0.0 | 5.18 Comm | 0.027879 | 0.027879 | 0.027879 | 0.0 | 2.74 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.09 Other | | 0.08605 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24712 ave 24712 max 24712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24712 Ave neighs/atom = 213.034 Neighbor list builds = 103 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782912 -514.04441 -514.04441 534.19746 245.55571 195.41518 1161.6215 -514.04441 0 783000 -514.05397 -514.05397 -62.051768 122.21383 -175.52282 -132.84632 -514.05397 0 783100 -514.05408 -514.05408 -4.7167882 -21.726219 -7.1949242 14.770779 -514.05408 0 783200 -514.05409 -514.05409 -0.92087338 -2.1707856 -1.1397269 0.54789242 -514.05409 0 783300 -514.05409 -514.05409 -1.7681743 -1.7653839 -1.9214854 -1.6176534 -514.05409 0 783400 -514.05409 -514.05409 0.19778761 0.21553321 0.0905178 0.28731181 -514.05409 0 783500 -514.05409 -514.05409 0.0014796378 0.0066352862 -0.018475043 0.01627867 -514.05409 0 783600 -514.05409 -514.05409 -0.00016962306 -0.0050208898 0.0020959415 0.0024160791 -514.05409 0 783700 -514.05409 -514.05409 -3.6499977e-08 -1.0170305e-06 -5.7830494e-07 1.4858355e-06 -514.05409 0 783785 -514.05409 -514.05409 -1.0720655e-08 -8.1835708e-09 -9.685654e-09 -1.4292742e-08 -514.05409 0 Loop time of 1.84947 on 1 procs for 873 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.044407697 -514.054086061 -514.054086061 Force two-norm initial, final = 1.00276 1.899e-11 Force max component initial, final = 0.92188 1.13451e-11 Final line search alpha, max atom move = 1 1.13451e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5718 | 1.5718 | 1.5718 | 0.0 | 84.99 Neigh | 0.072848 | 0.072848 | 0.072848 | 0.0 | 3.94 Comm | 0.036167 | 0.036167 | 0.036167 | 0.0 | 1.96 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.02 Modify | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 0.07 Other | | 0.167 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24690 ave 24690 max 24690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24690 Ave neighs/atom = 212.845 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783785 -513.9732 -513.9732 479.37264 309.42166 173.23626 955.46 -513.9732 0 783800 -513.97795 -513.97795 -52.990725 -10.527374 -8.4784516 -139.96635 -513.97795 0 783900 -513.98012 -513.98012 -49.02608 -93.440117 21.816824 -75.454947 -513.98012 0 784000 -513.98017 -513.98017 2.4681145 2.2692606 -3.6163536 8.7514364 -513.98017 0 784100 -513.98018 -513.98018 0.10544889 0.19491733 0.15197086 -0.030541526 -513.98018 0 784200 -513.98018 -513.98018 0.019568449 0.1778777 -0.040256473 -0.078915877 -513.98018 0 784300 -513.98018 -513.98018 0.00049683035 -0.00011864799 0.0015790348 3.0104206e-05 -513.98018 0 784400 -513.98018 -513.98018 0.00066529246 0.00077465897 0.0010762469 0.00014497151 -513.98018 0 784500 -513.98018 -513.98018 -8.434367e-05 -0.00013326457 -3.9141635e-05 -8.0624809e-05 -513.98018 0 784600 -513.98018 -513.98018 -2.2580489e-07 -1.5338976e-06 -2.0155268e-06 2.8720097e-06 -513.98018 0 784651 -513.98018 -513.98018 1.5847213e-08 -1.5662315e-08 5.239131e-08 1.0812645e-08 -513.98018 0 Loop time of 1.88797 on 1 procs for 866 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.973198243 -513.980175809 -513.980175809 Force two-norm initial, final = 0.845374 5.87269e-11 Force max component initial, final = 0.759029 4.16556e-11 Final line search alpha, max atom move = 1 4.16556e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5944 | 1.5944 | 1.5944 | 0.0 | 84.45 Neigh | 0.10111 | 0.10111 | 0.10111 | 0.0 | 5.36 Comm | 0.061666 | 0.061666 | 0.061666 | 0.0 | 3.27 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.01 Modify | 0.0011837 | 0.0011837 | 0.0011837 | 0.0 | 0.06 Other | | 0.1294 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24682 ave 24682 max 24682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24682 Ave neighs/atom = 212.776 Neighbor list builds = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784651 -513.93116 -513.93116 373.32194 295.12073 129.36422 695.48087 -513.93116 0 784700 -513.93477 -513.93477 45.811907 4.3100945 125.85809 7.267535 -513.93477 0 784800 -513.93504 -513.93504 -1.5608906 -2.2111479 -4.1610934 1.6895696 -513.93504 0 784900 -513.93504 -513.93504 -1.307695 3.1221525 -6.8461252 -0.19911239 -513.93504 0 785000 -513.93504 -513.93504 0.374319 -0.65088994 0.67398426 1.0998627 -513.93504 0 785100 -513.93504 -513.93504 0.057211342 0.14088801 0.033850365 -0.0031043519 -513.93504 0 785172 -513.93504 -513.93504 -0.0034301771 -0.0028557718 -0.0031491487 -0.0042856109 -513.93504 0 Loop time of 1.31042 on 1 procs for 521 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.931156229 -513.935040794 -513.935040794 Force two-norm initial, final = 0.63332 7.87308e-06 Force max component initial, final = 0.553006 3.40815e-06 Final line search alpha, max atom move = 1 3.40815e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0937 | 1.0937 | 1.0937 | 0.0 | 83.46 Neigh | 0.075523 | 0.075523 | 0.075523 | 0.0 | 5.76 Comm | 0.060598 | 0.060598 | 0.060598 | 0.0 | 4.62 Output | 0.008472 | 0.008472 | 0.008472 | 0.0 | 0.65 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.05 Other | | 0.07154 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24658 ave 24658 max 24658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24658 Ave neighs/atom = 212.569 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785172 -513.91096 -513.91096 224.91588 202.72923 71.365357 400.65305 -513.91096 0 785200 -513.91205 -513.91205 -7.9747906 -5.2991596 5.7286706 -24.353883 -513.91205 0 785300 -513.91231 -513.91231 1.6948747 -0.01023828 13.808208 -8.7133454 -513.91231 0 785400 -513.91232 -513.91232 0.066449949 0.45331094 -0.10001511 -0.15394598 -513.91232 0 785500 -513.91232 -513.91232 0.10947458 -0.73789249 0.46641385 0.59990239 -513.91232 0 785600 -513.91232 -513.91232 -0.0033128161 -0.0046033334 -0.0024583251 -0.0028767899 -513.91232 0 785662 -513.91232 -513.91232 -8.6794302e-05 7.3284231e-05 -0.00014004209 -0.00019362504 -513.91232 0 Loop time of 1.26634 on 1 procs for 490 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.910956029 -513.912316698 -513.912316698 Force two-norm initial, final = 0.374886 1.46081e-06 Force max component initial, final = 0.318803 3.57249e-07 Final line search alpha, max atom move = 1 3.57249e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0345 | 1.0345 | 1.0345 | 0.0 | 81.69 Neigh | 0.12036 | 0.12036 | 0.12036 | 0.0 | 9.50 Comm | 0.035868 | 0.035868 | 0.035868 | 0.0 | 2.83 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.05 Other | | 0.07488 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24621 ave 24621 max 24621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24621 Ave neighs/atom = 212.25 Neighbor list builds = 86 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785662 -513.90733 -513.90733 52.421599 59.239203 6.6729785 91.352617 -513.90733 0 785700 -513.90743 -513.90743 -4.578872 -11.808028 -0.29457925 -1.6340085 -513.90743 0 785800 -513.90744 -513.90744 -5.7238634 -8.3906205 -6.870647 -1.9103227 -513.90744 0 785900 -513.90744 -513.90744 -6.0994094 -8.0549957 -7.6705025 -2.5727301 -513.90744 0 786000 -513.90745 -513.90745 -3.4877239 -3.7635243 -4.4923458 -2.2073017 -513.90745 0 786100 -513.90745 -513.90745 -0.14002624 -1.8562268 0.48671711 0.94943101 -513.90745 0 786200 -513.90745 -513.90745 2.532678 0.58783215 3.8431118 3.1670901 -513.90745 0 786300 -513.90745 -513.90745 -0.90362063 -0.8930406 -1.1623375 -0.65548377 -513.90745 0 786400 -513.90745 -513.90745 -0.019088139 -0.011008644 0.14557975 -0.19183553 -513.90745 0 786500 -513.90746 -513.90746 0.023349707 -0.0080518164 -0.097044253 0.17514519 -513.90746 0 786600 -513.90746 -513.90746 -0.025131198 -0.041881627 -0.16128964 0.12777768 -513.90746 0 786700 -513.90746 -513.90746 0.030592895 0.022689903 0.030871578 0.038217204 -513.90746 0 786800 -513.90746 -513.90746 -0.00094742041 -0.00091827559 -0.0010001225 -0.00092386315 -513.90746 0 786900 -513.90746 -513.90746 -6.1613426e-07 1.0880741e-06 -3.9718882e-06 1.0354113e-06 -513.90746 0 787000 -513.90746 -513.90746 6.9311709e-07 1.3548324e-06 -3.2634785e-07 1.0508668e-06 -513.90746 0 787092 -513.90746 -513.90746 9.1168805e-09 1.01841e-08 8.2938776e-09 8.8726637e-09 -513.90746 0 Loop time of 3.30269 on 1 procs for 1430 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.907328315 -513.907455073 -513.907455073 Force two-norm initial, final = 0.0917406 1.90074e-11 Force max component initial, final = 0.0727209 8.10763e-12 Final line search alpha, max atom move = 1 8.10763e-12 Iterations, force evaluations = 1430 2860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9203 | 2.9203 | 2.9203 | 0.0 | 88.42 Neigh | 0.01442 | 0.01442 | 0.01442 | 0.0 | 0.44 Comm | 0.072168 | 0.072168 | 0.072168 | 0.0 | 2.19 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.01 Modify | 0.0021584 | 0.0021584 | 0.0021584 | 0.0 | 0.07 Other | | 0.2932 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24633 ave 24633 max 24633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24633 Ave neighs/atom = 212.353 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 : 787092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787092 -513.91885 -513.91885 -125.51555 -98.855116 -59.421065 -218.27047 -513.91885 0 787100 -513.91907 -513.91907 158.94917 167.66099 190.45599 118.73053 -513.91907 0 787200 -513.9193 -513.9193 0.65057428 4.8714892 -2.4145026 -0.50526375 -513.9193 0 787300 -513.91931 -513.91931 0.30525747 1.3997745 -0.41059219 -0.073409911 -513.91931 0 787400 -513.91931 -513.91931 0.71718419 1.5139934 0.8671067 -0.22954752 -513.91931 0 787500 -513.91931 -513.91931 0.025038417 0.013485805 -0.0062694665 0.067898912 -513.91931 0 787538 -513.91931 -513.91931 -0.022009633 -0.074948966 -0.18931254 0.1982326 -513.91931 0 Loop time of 1.14539 on 1 procs for 446 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.918853576 -513.919306067 -513.919306067 Force two-norm initial, final = 0.204072 0.000234576 Force max component initial, final = 0.173771 0.000157811 Final line search alpha, max atom move = 1 0.000157811 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94136 | 0.94136 | 0.94136 | 0.0 | 82.19 Neigh | 0.081808 | 0.081808 | 0.081808 | 0.0 | 7.14 Comm | 0.027306 | 0.027306 | 0.027306 | 0.0 | 2.38 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.06 Other | | 0.09405 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24645 ave 24645 max 24645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24645 Ave neighs/atom = 212.457 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787538 -513.9482 -513.9482 -292.092 -234.77318 -123.07828 -518.42455 -513.9482 0 787600 -513.95025 -513.95025 6.4508115 -84.013351 129.26521 -25.89942 -513.95025 0 787700 -513.95046 -513.95046 -1.6640004 -23.929531 -1.878583 20.816113 -513.95046 0 787800 -513.95047 -513.95047 5.4728034 2.0648601 8.4260447 5.9275052 -513.95047 0 787900 -513.95048 -513.95048 1.0261088 -1.2676613 3.006446 1.3395418 -513.95048 0 788000 -513.95048 -513.95048 1.3578641 1.1429604 1.1774908 1.753141 -513.95048 0 788100 -513.95048 -513.95048 0.0011018208 0.004051063 0.004033202 -0.0047788026 -513.95048 0 788141 -513.95048 -513.95048 -0.00026036639 -0.0041929724 -0.00045901603 0.0038708893 -513.95048 0 Loop time of 1.18172 on 1 procs for 603 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.948198857 -513.950477243 -513.950477243 Force two-norm initial, final = 0.479782 4.80549e-06 Force max component initial, final = 0.412633 3.33576e-06 Final line search alpha, max atom move = 1 3.33576e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91227 | 0.91227 | 0.91227 | 0.0 | 77.20 Neigh | 0.08689 | 0.08689 | 0.08689 | 0.0 | 7.35 Comm | 0.070608 | 0.070608 | 0.070608 | 0.0 | 5.98 Output | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.08 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.06 Other | | 0.1103 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24681 ave 24681 max 24681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24681 Ave neighs/atom = 212.767 Neighbor list builds = 116 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788141 -514.00135 -514.00135 -431.34693 -315.34547 -179.08902 -799.6063 -514.00135 0 788200 -514.00597 -514.00597 -40.858493 -6.1782047 -174.661 58.263721 -514.00597 0 788300 -514.00656 -514.00656 -3.7945047 -5.6623466 -1.9600551 -3.7611126 -514.00656 0 788400 -514.00657 -514.00657 2.41905 0.08958723 2.9649121 4.2026506 -514.00657 0 788500 -514.00657 -514.00657 0.03392076 -0.36143011 0.41194366 0.051248739 -514.00657 0 788600 -514.00657 -514.00657 -0.00021011691 1.8190889e-05 0.00063316528 -0.0012817069 -514.00657 0 788700 -514.00657 -514.00657 -0.00012554016 0.00010753101 -7.2721439e-05 -0.00041143005 -514.00657 0 788800 -514.00657 -514.00657 -6.0421416e-06 -7.9816179e-06 -5.4593125e-06 -4.6854945e-06 -514.00657 0 788865 -514.00657 -514.00657 3.3036871e-07 3.0928687e-07 1.95627e-07 4.8619226e-07 -514.00657 0 Loop time of 1.27864 on 1 procs for 724 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.001352131 -514.00656779 -514.00656779 Force two-norm initial, final = 0.724639 4.89267e-10 Force max component initial, final = 0.636084 3.86702e-10 Final line search alpha, max atom move = 1 3.86702e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97005 | 0.97005 | 0.97005 | 0.0 | 75.87 Neigh | 0.15303 | 0.15303 | 0.15303 | 0.0 | 11.97 Comm | 0.060068 | 0.060068 | 0.060068 | 0.0 | 4.70 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.09 Other | | 0.09417 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24733 ave 24733 max 24733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24733 Ave neighs/atom = 213.216 Neighbor list builds = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788865 -514.08567 -514.08567 -535.10566 -328.12109 -221.28708 -1055.9088 -514.08567 0 788900 -514.09279 -514.09279 44.384618 96.937217 55.967752 -19.751114 -514.09279 0 789000 -514.09423 -514.09423 -79.70308 -173.37751 -35.601763 -30.129969 -514.09423 0 789100 -514.09427 -514.09427 -3.067466 0.64393065 -3.2217099 -6.6246186 -514.09427 0 789200 -514.09427 -514.09427 0.52752669 1.2498056 0.62950515 -0.29673069 -514.09427 0 789300 -514.09427 -514.09427 0.12018089 -0.27267579 -0.58994458 1.223163 -514.09427 0 789400 -514.09427 -514.09427 0.41309497 0.42151141 0.29426986 0.52350365 -514.09427 0 789500 -514.09427 -514.09427 0.0055355545 0.010436548 0.005524906 0.00064520965 -514.09427 0 789600 -514.09427 -514.09427 -0.0027619958 -0.0033675068 -0.0036891515 -0.0012293291 -514.09427 0 789700 -514.09427 -514.09427 2.7574857e-08 -3.0056025e-07 -8.5762095e-08 4.6904692e-07 -514.09427 0 789800 -514.09427 -514.09427 7.847602e-08 3.3319047e-08 -1.1786008e-08 2.1389502e-07 -514.09427 0 789837 -514.09427 -514.09427 -6.0528699e-09 1.4486039e-08 -1.8804852e-08 -1.3839796e-08 -514.09427 0 Loop time of 1.84725 on 1 procs for 972 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.085673013 -514.094271851 -514.094271851 Force two-norm initial, final = 0.933054 2.66022e-11 Force max component initial, final = 0.839286 1.49336e-11 Final line search alpha, max atom move = 1 1.49336e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4777 | 1.4777 | 1.4777 | 0.0 | 79.99 Neigh | 0.14826 | 0.14826 | 0.14826 | 0.0 | 8.03 Comm | 0.071113 | 0.071113 | 0.071113 | 0.0 | 3.85 Output | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.02 Modify | 0.0015152 | 0.0015152 | 0.0015152 | 0.0 | 0.08 Other | | 0.1483 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24751 ave 24751 max 24751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24751 Ave neighs/atom = 213.371 Neighbor list builds = 138 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789837 -514.20728 -514.20728 -603.25053 -277.8802 -241.08047 -1290.7909 -514.20728 0 789900 -514.21863 -514.21863 -109.78955 -42.374663 -254.61676 -32.37721 -514.21863 0 790000 -514.21901 -514.21901 7.7196398 9.8687486 13.982155 -0.69198452 -514.21901 0 790100 -514.21902 -514.21902 -2.4597272 4.2103228 -3.6334858 -7.9560187 -514.21902 0 790200 -514.21902 -514.21902 1.5521465 3.0410038 -0.39384348 2.0092791 -514.21902 0 790300 -514.21902 -514.21902 0.3085681 0.25068552 -0.21695644 0.89197522 -514.21902 0 790400 -514.21902 -514.21902 0.25036852 -0.17155573 0.46779206 0.45486922 -514.21902 0 790500 -514.21902 -514.21902 0.11697177 -0.23127251 -0.34112772 0.92331554 -514.21902 0 790600 -514.21902 -514.21902 0.049436163 0.10342319 -0.033631235 0.078516537 -514.21902 0 790700 -514.21902 -514.21902 0.0029592013 0.0039565657 0.0071185683 -0.0021975301 -514.21902 0 790800 -514.21902 -514.21902 6.1619327e-05 0.00016989018 -0.00022644313 0.00024141094 -514.21902 0 790900 -514.21902 -514.21902 1.9245094e-08 -3.1480393e-06 -1.248196e-06 4.4539706e-06 -514.21902 0 791000 -514.21902 -514.21902 -1.6138202e-08 -1.997378e-08 -4.212816e-09 -2.4228009e-08 -514.21902 0 791064 -514.21902 -514.21902 1.1208104e-08 1.1184747e-08 9.9971952e-09 1.244237e-08 -514.21902 0 Loop time of 1.71916 on 1 procs for 1227 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.207281822 -514.21902098 -514.21902098 Force two-norm initial, final = 1.11272 1.86044e-11 Force max component initial, final = 1.02496 9.87814e-12 Final line search alpha, max atom move = 1 9.87814e-12 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4476 | 1.4476 | 1.4476 | 0.0 | 84.20 Neigh | 0.076761 | 0.076761 | 0.076761 | 0.0 | 4.47 Comm | 0.054929 | 0.054929 | 0.054929 | 0.0 | 3.20 Output | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.03 Modify | 0.0021348 | 0.0021348 | 0.0021348 | 0.0 | 0.12 Other | | 0.1373 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24763 ave 24763 max 24763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24763 Ave neighs/atom = 213.474 Neighbor list builds = 145 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791064 -514.36888 -514.36888 -636.84969 -185.7491 -237.52676 -1487.2732 -514.36888 0 791100 -514.38098 -514.38098 -152.93663 310.88063 -215.78822 -553.90232 -514.38098 0 791200 -514.38272 -514.38272 -3.495216 10.066315 -15.936551 -4.6154123 -514.38272 0 791300 -514.38275 -514.38275 -3.6416723 -1.2364087 -13.676037 3.9874287 -514.38275 0 791400 -514.38275 -514.38275 -0.51869459 -4.1938467 2.3749408 0.26282207 -514.38275 0 791500 -514.38275 -514.38275 -0.010257024 -0.0067002276 -0.018618471 -0.005452374 -514.38275 0 791506 -514.38275 -514.38275 -0.037718585 -0.13976371 0.060752932 -0.034144978 -514.38275 0 Loop time of 0.653432 on 1 procs for 442 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 = -514.368881049 -514.382752105 -514.382752105 Force two-norm initial, final = 1.25924 0.000124059 Force max component initial, final = 1.1797 0.000110739 Final line search alpha, max atom move = 1 0.000110739 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5066 | 0.5066 | 0.5066 | 0.0 | 77.53 Neigh | 0.075811 | 0.075811 | 0.075811 | 0.0 | 11.60 Comm | 0.022239 | 0.022239 | 0.022239 | 0.0 | 3.40 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.10 Other | | 0.04798 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24787 ave 24787 max 24787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24787 Ave neighs/atom = 213.681 Neighbor list builds = 142 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791506 -514.56804 -514.56804 -639.75848 -87.785575 -215.3302 -1616.1597 -514.56804 0 791600 -514.58227 -514.58227 92.736789 213.08938 42.400503 22.720483 -514.58227 0 791700 -514.58249 -514.58249 -13.09804 -20.692671 -14.92258 -3.6788699 -514.58249 0 791800 -514.5825 -514.5825 0.071514951 -0.58900619 1.8896074 -1.0860563 -514.5825 0 791900 -514.5825 -514.5825 0.081808788 0.094806243 0.073621734 0.076998386 -514.5825 0 792000 -514.5825 -514.5825 0.0039173593 -0.020963103 -0.016293175 0.049008355 -514.5825 0 792056 -514.5825 -514.5825 -0.012478714 -0.071462282 0.054479905 -0.020453766 -514.5825 0 Loop time of 0.794503 on 1 procs for 550 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.568037497 -514.58249565 -514.58249565 Force two-norm initial, final = 1.35551 7.40194e-05 Force max component initial, final = 1.28057 5.65626e-05 Final line search alpha, max atom move = 1 5.65626e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65127 | 0.65127 | 0.65127 | 0.0 | 81.97 Neigh | 0.052375 | 0.052375 | 0.052375 | 0.0 | 6.59 Comm | 0.022712 | 0.022712 | 0.022712 | 0.0 | 2.86 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.09 Other | | 0.06721 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24796 ave 24796 max 24796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24796 Ave neighs/atom = 213.759 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792056 -514.79637 -514.79637 -603.63623 5.8339374 -166.89971 -1649.8429 -514.79637 0 792100 -514.80823 -514.80823 78.775912 55.034575 128.07447 53.218688 -514.80823 0 792200 -514.8097 -514.8097 -1.931803 -12.508783 -22.366715 29.080089 -514.8097 0 792300 -514.80976 -514.80976 1.6222056 2.7144522 -0.37796439 2.530129 -514.80976 0 792400 -514.80976 -514.80976 0.59782496 -0.011859726 1.2667824 0.53855222 -514.80976 0 792500 -514.80976 -514.80976 0.10004128 0.11768917 0.0057805234 0.17665414 -514.80976 0 792600 -514.80976 -514.80976 0.0018700362 5.4486509e-05 0.0012876194 0.0042680027 -514.80976 0 792700 -514.80976 -514.80976 0.00040034437 -0.0010305828 -0.0014371611 0.003668777 -514.80976 0 792800 -514.80976 -514.80976 -0.00043380594 -0.0013852718 -0.00078319313 0.00086704715 -514.80976 0 792880 -514.80976 -514.80976 -1.4994753e-06 -1.1828705e-06 -1.7379633e-06 -1.5775921e-06 -514.80976 0 Loop time of 1.44178 on 1 procs for 824 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.796365918 -514.809756666 -514.809756666 Force two-norm initial, final = 1.37756 2.08645e-09 Force max component initial, final = 1.30599 1.37486e-09 Final line search alpha, max atom move = 1 1.37486e-09 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1857 | 1.1857 | 1.1857 | 0.0 | 82.24 Neigh | 0.097126 | 0.097126 | 0.097126 | 0.0 | 6.74 Comm | 0.037473 | 0.037473 | 0.037473 | 0.0 | 2.60 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.02 Modify | 0.0013378 | 0.0013378 | 0.0013378 | 0.0 | 0.09 Other | | 0.1198 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 99 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792880 -515.04025 -515.04025 -532.27606 76.310516 -89.700659 -1583.438 -515.04025 0 792900 -515.04929 -515.04929 38.352997 -16.397679 -215.986 347.44267 -515.04929 0 793000 -515.05135 -515.05135 -8.5987094 -6.3552288 -11.315896 -8.1250035 -515.05135 0 793100 -515.0514 -515.0514 -1.3481476 -3.081593 -11.167756 10.204906 -515.0514 0 793200 -515.0514 -515.0514 0.88158806 0.024527269 1.8566043 0.76363257 -515.0514 0 793300 -515.0514 -515.0514 0.1284481 -0.08416246 0.11918054 0.35032622 -515.0514 0 793400 -515.0514 -515.0514 -0.047222858 0.086993187 -0.1876651 -0.040996663 -515.0514 0 793500 -515.0514 -515.0514 0.0067290581 0.18804118 -0.13567425 -0.032179755 -515.0514 0 793600 -515.0514 -515.0514 -0.0067774099 0.012843793 -0.0064056315 -0.026770392 -515.0514 0 793700 -515.0514 -515.0514 -0.00043152751 -0.0023335644 -0.0013849323 0.0024239142 -515.0514 0 793800 -515.0514 -515.0514 9.8055229e-06 -6.7534139e-06 1.7248243e-05 1.892174e-05 -515.0514 0 793900 -515.0514 -515.0514 2.0069486e-06 2.2654216e-06 2.8736138e-06 8.8181039e-07 -515.0514 0 794000 -515.0514 -515.0514 2.7944844e-08 1.9643243e-09 7.0814901e-09 7.4788719e-08 -515.0514 0 794034 -515.0514 -515.0514 -4.7839449e-10 -1.4496387e-09 -6.8291307e-09 6.843586e-09 -515.0514 0 Loop time of 1.82729 on 1 procs for 1154 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.040248483 -515.05140138 -515.05140138 Force two-norm initial, final = 1.32048 9.05441e-12 Force max component initial, final = 1.25242 5.41337e-12 Final line search alpha, max atom move = 1 5.41337e-12 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5362 | 1.5362 | 1.5362 | 0.0 | 84.07 Neigh | 0.11131 | 0.11131 | 0.11131 | 0.0 | 6.09 Comm | 0.046848 | 0.046848 | 0.046848 | 0.0 | 2.56 Output | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.02 Modify | 0.001756 | 0.001756 | 0.001756 | 0.0 | 0.10 Other | | 0.1307 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 99 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794034 -515.28347 -515.28347 -439.29933 102.74057 11.298678 -1431.9372 -515.28347 0 794100 -515.29159 -515.29159 118.60487 108.65035 19.736497 227.42775 -515.29159 0 794200 -515.2919 -515.2919 -25.861671 -3.5636896 -51.664611 -22.356711 -515.2919 0 794300 -515.2919 -515.2919 0.10825543 -0.10049261 -0.21872832 0.64398722 -515.2919 0 794400 -515.29191 -515.29191 -0.13428815 -0.14638861 -0.14232752 -0.11414831 -515.29191 0 794500 -515.29191 -515.29191 -0.0011485241 0.0013596868 -9.271991e-05 -0.0047125392 -515.29191 0 794600 -515.29191 -515.29191 -3.2101256e-05 0.00018272156 -0.00076393802 0.0004849127 -515.29191 0 794700 -515.29191 -515.29191 -7.6166318e-05 0.00027722334 1.2640729e-06 -0.00050698637 -515.29191 0 794800 -515.29191 -515.29191 1.297926e-06 2.0452525e-06 5.5183177e-07 1.2966937e-06 -515.29191 0 794872 -515.29191 -515.29191 -1.2044425e-08 -1.8107687e-08 -8.6103982e-11 -1.7939485e-08 -515.29191 0 Loop time of 1.59244 on 1 procs for 838 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.28346897 -515.291905079 -515.291905079 Force two-norm initial, final = 1.19584 2.04434e-11 Force max component initial, final = 1.13188 1.4304e-11 Final line search alpha, max atom move = 1 1.4304e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3188 | 1.3188 | 1.3188 | 0.0 | 82.82 Neigh | 0.11507 | 0.11507 | 0.11507 | 0.0 | 7.23 Comm | 0.047005 | 0.047005 | 0.047005 | 0.0 | 2.95 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.02 Modify | 0.0016012 | 0.0016012 | 0.0016012 | 0.0 | 0.10 Other | | 0.1097 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24839 ave 24839 max 24839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24839 Ave neighs/atom = 214.129 Neighbor list builds = 102 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794872 -515.51006 -515.51006 -339.5643 73.852561 127.07273 -1219.6182 -515.51006 0 794900 -515.51546 -515.51546 -209.51382 138.84084 -340.4008 -426.98151 -515.51546 0 795000 -515.51586 -515.51586 -6.465326 6.8225985 -11.201132 -15.017444 -515.51586 0 795100 -515.51586 -515.51586 0.96999554 -3.0301894 -2.9609354 8.9011114 -515.51586 0 795200 -515.51587 -515.51587 -0.79185449 -1.3715271 -1.8700698 0.86603342 -515.51587 0 795300 -515.51587 -515.51587 0.055550661 0.010681606 0.09609574 0.059874637 -515.51587 0 795400 -515.51587 -515.51587 0.0054721782 0.01631311 -0.0045173364 0.004620761 -515.51587 0 795470 -515.51587 -515.51587 3.6183165e-06 -3.7120987e-05 8.0218104e-05 -3.2242168e-05 -515.51587 0 Loop time of 1.40641 on 1 procs for 598 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.510062772 -515.515866033 -515.515866033 Force two-norm initial, final = 1.02511 1.40584e-07 Force max component initial, final = 0.963619 6.33604e-08 Final line search alpha, max atom move = 1 6.33604e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1384 | 1.1384 | 1.1384 | 0.0 | 80.94 Neigh | 0.08379 | 0.08379 | 0.08379 | 0.0 | 5.96 Comm | 0.044605 | 0.044605 | 0.044605 | 0.0 | 3.17 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.06 Other | | 0.1386 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24844 ave 24844 max 24844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24844 Ave neighs/atom = 214.172 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795470 -515.70651 -515.70651 -246.56758 -9.0910083 245.67284 -976.28458 -515.70651 0 795500 -515.70982 -515.70982 46.170481 112.09893 19.469378 6.9431364 -515.70982 0 795600 -515.71012 -515.71012 -8.8928262 -17.108317 1.2470814 -10.817243 -515.71012 0 795700 -515.71013 -515.71013 1.5647165 -0.80536507 -0.050794474 5.5503091 -515.71013 0 795800 -515.71013 -515.71013 -0.38470364 0.76754865 -0.15112805 -1.7705315 -515.71013 0 795900 -515.71013 -515.71013 0.39895449 0.27259795 0.43866457 0.48560096 -515.71013 0 795972 -515.71013 -515.71013 -0.02137022 -0.026887071 -0.015422945 -0.021800644 -515.71013 0 Loop time of 1.29087 on 1 procs for 502 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.706514647 -515.710128754 -515.710128754 Force two-norm initial, final = 0.840392 3.03762e-05 Force max component initial, final = 0.771128 2.12311e-05 Final line search alpha, max atom move = 1 2.12311e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0985 | 1.0985 | 1.0985 | 0.0 | 85.10 Neigh | 0.077677 | 0.077677 | 0.077677 | 0.0 | 6.02 Comm | 0.036299 | 0.036299 | 0.036299 | 0.0 | 2.81 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.05 Other | | 0.07754 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24838 ave 24838 max 24838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24838 Ave neighs/atom = 214.121 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795972 -515.86322 -515.86322 -169.83803 -133.19729 354.59904 -730.91584 -515.86322 0 796000 -515.86512 -515.86512 -106.89716 -125.55658 -184.97368 -10.161233 -515.86512 0 796100 -515.86524 -515.86524 -2.4969018 10.404142 -6.5535428 -11.341304 -515.86524 0 796200 -515.86524 -515.86524 -0.044579427 -0.6808786 0.14427344 0.40286688 -515.86524 0 796300 -515.86524 -515.86524 -0.0063343155 0.018038796 -0.015167189 -0.021874553 -515.86524 0 796400 -515.86524 -515.86524 -0.00065320169 -0.00028336243 -0.00085883313 -0.00081740953 -515.86524 0 796500 -515.86524 -515.86524 2.4345363e-06 3.8451415e-06 1.1113532e-06 2.3471142e-06 -515.86524 0 796509 -515.86524 -515.86524 -2.2973552e-08 -1.8056688e-08 1.008662e-08 -6.0950588e-08 -515.86524 0 Loop time of 1.3863 on 1 procs for 537 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.863224686 -515.865237979 -515.865237979 Force two-norm initial, final = 0.682865 3.52924e-10 Force max component initial, final = 0.57721 7.35055e-11 Final line search alpha, max atom move = 1 7.35055e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1125 | 1.1125 | 1.1125 | 0.0 | 80.25 Neigh | 0.096099 | 0.096099 | 0.096099 | 0.0 | 6.93 Comm | 0.093965 | 0.093965 | 0.093965 | 0.0 | 6.78 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.05 Other | | 0.08279 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24849 ave 24849 max 24849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24849 Ave neighs/atom = 214.216 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796509 -515.97509 -515.97509 -109.45861 -276.29804 446.31253 -498.39031 -515.97509 0 796600 -515.97605 -515.97605 29.692373 55.62076 29.660443 3.7959148 -515.97605 0 796700 -515.97607 -515.97607 -2.9990876 -2.7326076 -1.5083104 -4.7563448 -515.97607 0 796800 -515.97607 -515.97607 -0.040895707 -0.01935878 0.065180244 -0.16850858 -515.97607 0 796900 -515.97607 -515.97607 -1.0666176e-05 8.9086145e-05 -8.0226621e-05 -4.0858051e-05 -515.97607 0 797000 -515.97607 -515.97607 4.5312722e-08 5.7426603e-08 3.0567905e-08 4.7943657e-08 -515.97607 0 797011 -515.97607 -515.97607 1.1943138e-08 5.5123559e-09 1.1929325e-08 1.8387731e-08 -515.97607 0 Loop time of 1.23323 on 1 procs for 502 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.975094705 -515.976065577 -515.976065577 Force two-norm initial, final = 0.589798 6.08645e-11 Force max component initial, final = 0.393537 1.45208e-11 Final line search alpha, max atom move = 1 1.45208e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0707 | 1.0707 | 1.0707 | 0.0 | 86.82 Neigh | 0.044319 | 0.044319 | 0.044319 | 0.0 | 3.59 Comm | 0.035087 | 0.035087 | 0.035087 | 0.0 | 2.85 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.05 Other | | 0.08226 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797011 -516.04139 -516.04139 -61.291104 -413.97041 516.20238 -286.10528 -516.04139 0 797100 -516.04178 -516.04178 -1.5226835 -1.2355781 -1.0409912 -2.2914811 -516.04178 0 797200 -516.04178 -516.04178 0.26483301 0.094373026 0.52490115 0.17522484 -516.04178 0 797254 -516.04178 -516.04178 0.16372681 0.13064378 0.1875459 0.17299076 -516.04178 0 Loop time of 0.655418 on 1 procs for 243 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.041385473 -516.041777701 -516.041777701 Force two-norm initial, final = 0.575585 0.000229032 Force max component initial, final = 0.407574 0.000148036 Final line search alpha, max atom move = 1 0.000148036 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49059 | 0.49059 | 0.49059 | 0.0 | 74.85 Neigh | 0.1046 | 0.1046 | 0.1046 | 0.0 | 15.96 Comm | 0.0097065 | 0.0097065 | 0.0097065 | 0.0 | 1.48 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.01 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.05 Other | | 0.05016 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24908 ave 24908 max 24908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24908 Ave neighs/atom = 214.724 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797254 -516.06523 -516.06523 -21.111622 -524.2612 560.88575 -99.959414 -516.06523 0 797300 -516.06538 -516.06538 -0.24626132 1.5989835 0.50383228 -2.8415997 -516.06538 0 797400 -516.06539 -516.06539 -0.59136739 -2.4214312 -1.4391945 2.0865236 -516.06539 0 797500 -516.06539 -516.06539 -0.36881649 -0.21646893 -0.28242355 -0.60755699 -516.06539 0 797600 -516.06539 -516.06539 0.050034013 0.06087049 -0.065615428 0.15484698 -516.06539 0 797700 -516.06539 -516.06539 1.3795106e-06 0.00079913469 0.00033279806 -0.0011277942 -516.06539 0 797800 -516.06539 -516.06539 1.194729e-07 4.9746918e-07 -1.3917242e-07 1.2194586e-10 -516.06539 0 797900 -516.06539 -516.06539 -2.6027466e-09 -3.5551318e-09 7.930183e-09 -1.2183291e-08 -516.06539 0 797948 -516.06539 -516.06539 2.2604437e-08 3.1648815e-08 -2.2764688e-08 5.8929182e-08 -516.06539 0 Loop time of 1.64454 on 1 procs for 694 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.06522519 -516.065385384 -516.065385384 Force two-norm initial, final = 0.612157 5.76465e-11 Force max component initial, final = 0.442839 4.65277e-11 Final line search alpha, max atom move = 1 4.65277e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4674 | 1.4674 | 1.4674 | 0.0 | 89.23 Neigh | 0.0027261 | 0.0027261 | 0.0027261 | 0.0 | 0.17 Comm | 0.039374 | 0.039374 | 0.039374 | 0.0 | 2.39 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.05 Other | | 0.134 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24945 ave 24945 max 24945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24945 Ave neighs/atom = 215.043 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 : 797948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797948 -516.05284 -516.05284 14.109619 -591.01868 577.74159 55.605938 -516.05284 0 798000 -516.05299 -516.05299 -4.7010483 -6.1087235 -9.7109803 1.7165588 -516.05299 0 798100 -516.05299 -516.05299 0.74074242 1.343392 0.34635611 0.53247913 -516.05299 0 798200 -516.05299 -516.05299 0.0041747629 0.027281793 -0.098521501 0.083763997 -516.05299 0 798300 -516.05299 -516.05299 0.00061438304 0.0025828761 -0.0010902218 0.0003504948 -516.05299 0 798400 -516.05299 -516.05299 -3.9309524e-06 -3.544553e-06 -3.9917018e-06 -4.2566025e-06 -516.05299 0 798458 -516.05299 -516.05299 6.0073174e-09 5.5648835e-09 7.3203956e-09 5.136673e-09 -516.05299 0 Loop time of 1.21962 on 1 procs for 510 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.05283883 -516.05298909 -516.05298909 Force two-norm initial, final = 0.654316 1.06951e-11 Force max component initial, final = 0.466624 5.77803e-12 Final line search alpha, max atom move = 1 5.77803e-12 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0924 | 1.0924 | 1.0924 | 0.0 | 89.57 Neigh | 0.0051389 | 0.0051389 | 0.0051389 | 0.0 | 0.42 Comm | 0.041843 | 0.041843 | 0.041843 | 0.0 | 3.43 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.012858 | 0.012858 | 0.012858 | 0.0 | 1.05 Other | | 0.06729 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24933 ave 24933 max 24933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24933 Ave neighs/atom = 214.94 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 : 798458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798458 -516.01258 -516.01258 47.741192 -604.0062 567.09165 180.13813 -516.01258 0 798500 -516.01283 -516.01283 0.66190839 -1.7614123 1.0797175 2.6674199 -516.01283 0 798600 -516.01283 -516.01283 -0.081215788 0.39495661 -0.11365788 -0.5249461 -516.01283 0 798700 -516.01283 -516.01283 0.084205723 0.097628154 0.087335548 0.067653468 -516.01283 0 798800 -516.01283 -516.01283 0.00015190063 7.0584105e-05 0.00024059234 0.00014452545 -516.01283 0 798900 -516.01283 -516.01283 2.4139585e-08 -3.0785341e-07 1.6032693e-07 2.1994524e-07 -516.01283 0 798963 -516.01283 -516.01283 9.6046981e-11 2.8528488e-09 -2.245509e-09 -3.1919885e-10 -516.01283 0 Loop time of 1.21205 on 1 procs for 505 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.012583919 -516.012833184 -516.012833184 Force two-norm initial, final = 0.671518 3.52835e-12 Force max component initial, final = 0.476882 2.25316e-12 Final line search alpha, max atom move = 1 2.25316e-12 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0113 | 1.0113 | 1.0113 | 0.0 | 83.44 Neigh | 0.038986 | 0.038986 | 0.038986 | 0.0 | 3.22 Comm | 0.017809 | 0.017809 | 0.017809 | 0.0 | 1.47 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.06 Other | | 0.1432 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24925 ave 24925 max 24925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24925 Ave neighs/atom = 214.871 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 : 798963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798963 -515.95393 -515.95393 81.98123 -560.25707 530.24994 275.95082 -515.95393 0 799000 -515.95429 -515.95429 3.7695208 31.063803 -36.412598 16.657357 -515.95429 0 799100 -515.9543 -515.9543 0.28269161 0.12246302 0.62291091 0.10270092 -515.9543 0 799200 -515.9543 -515.9543 0.15420033 0.61865018 -0.0071630867 -0.14888609 -515.9543 0 799300 -515.9543 -515.9543 0.12883262 -0.12389256 0.23670622 0.2736842 -515.9543 0 799400 -515.9543 -515.9543 0.04480733 0.028514865 0.027810898 0.078096225 -515.9543 0 799500 -515.9543 -515.9543 0.00024753914 0.00055959823 0.00043682757 -0.00025380837 -515.9543 0 799514 -515.9543 -515.9543 0.00033881946 -0.00088433698 0.0015833873 0.00031740805 -515.9543 0 Loop time of 1.33735 on 1 procs for 551 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.953929679 -515.954301316 -515.954301316 Force two-norm initial, final = 0.651531 1.56996e-06 Force max component initial, final = 0.442352 1.24993e-06 Final line search alpha, max atom move = 1 1.24993e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1603 | 1.1603 | 1.1603 | 0.0 | 86.76 Neigh | 0.022273 | 0.022273 | 0.022273 | 0.0 | 1.67 Comm | 0.046604 | 0.046604 | 0.046604 | 0.0 | 3.48 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.05 Other | | 0.1073 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24914 ave 24914 max 24914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24914 Ave neighs/atom = 214.776 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 : 799514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799514 -515.8865 -515.8865 118.16771 -463.27047 470.21207 347.56153 -515.8865 0 799600 -515.88696 -515.88696 -6.3813451 -14.005528 -6.3345597 1.1960526 -515.88696 0 799700 -515.88697 -515.88697 -1.7445583 -1.6239341 -0.792388 -2.8173526 -515.88697 0 799800 -515.88697 -515.88697 -0.18752612 -0.31169305 -0.81640661 0.5655213 -515.88697 0 799900 -515.88697 -515.88697 0.014878997 0.030234323 0.032638417 -0.018235749 -515.88697 0 800000 -515.88697 -515.88697 -0.0098683916 -0.0099416109 -0.010459891 -0.0092036726 -515.88697 0 800100 -515.88697 -515.88697 3.2060455e-05 -0.00032481036 -0.00011099929 0.00053199102 -515.88697 0 800200 -515.88697 -515.88697 3.4248451e-06 2.0653336e-06 6.1721294e-06 2.0370724e-06 -515.88697 0 800300 -515.88697 -515.88697 -3.4035871e-08 -1.0611506e-07 -1.7805862e-07 1.8206606e-07 -515.88697 0 800340 -515.88697 -515.88697 5.2886174e-09 6.6346707e-09 2.8567149e-09 6.3744666e-09 -515.88697 0 Loop time of 1.98009 on 1 procs for 826 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.88650232 -515.88696775 -515.88696775 Force two-norm initial, final = 0.596202 1.21569e-11 Force max component initial, final = 0.371275 5.24025e-12 Final line search alpha, max atom move = 1 5.24025e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7563 | 1.7563 | 1.7563 | 0.0 | 88.70 Neigh | 0.047071 | 0.047071 | 0.047071 | 0.0 | 2.38 Comm | 0.041476 | 0.041476 | 0.041476 | 0.0 | 2.09 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.06 Other | | 0.1339 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24912 ave 24912 max 24912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24912 Ave neighs/atom = 214.759 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800340 -515.8192 -515.8192 151.83407 -327.60611 391.09739 392.01094 -515.8192 0 800400 -515.81969 -515.81969 -4.9069919 0.47465315 -20.102497 4.9068682 -515.81969 0 800500 -515.81969 -515.81969 2.5949856 0.56458403 3.9757426 3.24463 -515.81969 0 800600 -515.81969 -515.81969 0.2391235 0.00084108487 0.4167043 0.2998251 -515.81969 0 800700 -515.81969 -515.81969 0.012550893 0.010212611 0.014643956 0.012796111 -515.81969 0 800739 -515.81969 -515.81969 -0.012587842 -0.0053233968 -0.0068365805 -0.025603549 -515.81969 0 Loop time of 0.957309 on 1 procs for 399 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.819195961 -515.819694571 -515.819694571 Force two-norm initial, final = 0.516995 2.16279e-05 Force max component initial, final = 0.30955 2.02171e-05 Final line search alpha, max atom move = 1 2.02171e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78821 | 0.78821 | 0.78821 | 0.0 | 82.34 Neigh | 0.051276 | 0.051276 | 0.051276 | 0.0 | 5.36 Comm | 0.013933 | 0.013933 | 0.013933 | 0.0 | 1.46 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.05 Other | | 0.1033 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24912 ave 24912 max 24912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24912 Ave neighs/atom = 214.759 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 : 800739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800739 -515.75935 -515.75935 171.54894 -183.6606 297.18751 401.1199 -515.75935 0 800800 -515.75979 -515.75979 2.1419643 12.79094 -11.764576 5.399529 -515.75979 0 800900 -515.7598 -515.7598 0.41248552 -1.4407961 -0.12141577 2.7996684 -515.7598 0 801000 -515.7598 -515.7598 0.036114124 0.15968348 0.075402292 -0.1267434 -515.7598 0 801100 -515.7598 -515.7598 -0.005983029 -0.026495751 -0.0012907523 0.0098374164 -515.7598 0 801200 -515.7598 -515.7598 -2.7075292e-05 -5.7840401e-05 1.3409235e-05 -3.6794711e-05 -515.7598 0 801300 -515.7598 -515.7598 -2.8823379e-08 -3.8307538e-07 3.9635695e-07 -9.975171e-08 -515.7598 0 801320 -515.7598 -515.7598 3.3859341e-08 1.5467491e-07 1.2994643e-07 -1.8304331e-07 -515.7598 0 Loop time of 1.45746 on 1 procs for 581 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.759350298 -515.759802723 -515.759802723 Force two-norm initial, final = 0.429306 2.24195e-10 Force max component initial, final = 0.316773 1.4455e-10 Final line search alpha, max atom move = 1 1.4455e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2302 | 1.2302 | 1.2302 | 0.0 | 84.41 Neigh | 0.03522 | 0.03522 | 0.03522 | 0.0 | 2.42 Comm | 0.037376 | 0.037376 | 0.037376 | 0.0 | 2.56 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.05 Other | | 0.1537 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24924 ave 24924 max 24924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24924 Ave neighs/atom = 214.862 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 : 801320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801320 -515.71246 -515.71246 158.9959 -82.991865 191.09868 368.88088 -515.71246 0 801400 -515.71278 -515.71278 -1.1692514 2.3131808 7.3870609 -13.207996 -515.71278 0 801500 -515.71278 -515.71278 0.011418516 0.048389093 0.26577022 -0.27990377 -515.71278 0 801600 -515.71278 -515.71278 -0.00066956987 0.005841323 -0.002160672 -0.0056893606 -515.71278 0 801700 -515.71278 -515.71278 -0.00068204045 -0.0008299567 -0.00079415089 -0.00042201377 -515.71278 0 801767 -515.71278 -515.71278 3.1163587e-08 -2.450399e-07 1.2707979e-06 -9.3226729e-07 -515.71278 0 Loop time of 1.07191 on 1 procs for 447 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.712455207 -515.712782565 -515.712782565 Force two-norm initial, final = 0.341906 1.38386e-09 Force max component initial, final = 0.291346 1.00377e-09 Final line search alpha, max atom move = 1 1.00377e-09 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90437 | 0.90437 | 0.90437 | 0.0 | 84.37 Neigh | 0.05251 | 0.05251 | 0.05251 | 0.0 | 4.90 Comm | 0.032438 | 0.032438 | 0.032438 | 0.0 | 3.03 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.05 Other | | 0.08196 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801767 -515.68218 -515.68218 116.4955 -30.715873 77.90098 302.30138 -515.68218 0 801800 -515.68233 -515.68233 1.8218525 -4.8499938 -0.030942645 10.346494 -515.68233 0 801900 -515.68235 -515.68235 1.0378002 -0.46176914 2.5796417 0.99552792 -515.68235 0 802000 -515.68235 -515.68235 0.16396983 -0.033297953 0.36993732 0.15527013 -515.68235 0 802008 -515.68235 -515.68235 0.028797666 0.051548914 0.010181366 0.024662718 -515.68235 0 Loop time of 0.599824 on 1 procs for 241 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.682175628 -515.68235009 -515.68235009 Force two-norm initial, final = 0.251695 6.5718e-05 Force max component initial, final = 0.238786 4.0722e-05 Final line search alpha, max atom move = 1 4.0722e-05 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49831 | 0.49831 | 0.49831 | 0.0 | 83.08 Neigh | 0.023336 | 0.023336 | 0.023336 | 0.0 | 3.89 Comm | 0.0097644 | 0.0097644 | 0.0097644 | 0.0 | 1.63 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.06 Other | | 0.06794 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24903 ave 24903 max 24903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24903 Ave neighs/atom = 214.681 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 : 802008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802008 -515.6702 -515.6702 56.318797 -5.2132438 -36.837033 211.00667 -515.6702 0 802100 -515.67026 -515.67026 -0.77641855 0.25465456 0.25115393 -2.8350641 -515.67026 0 802200 -515.67026 -515.67026 -2.3785728 -3.2889426 -2.1317847 -1.7149911 -515.67026 0 802300 -515.67026 -515.67026 -0.49396513 -1.1389454 -0.81645395 0.47350402 -515.67026 0 802400 -515.67026 -515.67026 -0.42594875 -0.95956301 -0.30716853 -0.011114727 -515.67026 0 802500 -515.67026 -515.67026 -0.059136125 0.10674896 -0.14217311 -0.14198423 -515.67026 0 802600 -515.67026 -515.67026 0.0016915471 -0.0086244514 0.011944641 0.0017544512 -515.67026 0 802611 -515.67026 -515.67026 0.0011674827 0.018007498 -0.018865234 0.0043601842 -515.67026 0 Loop time of 1.452 on 1 procs for 603 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.670197885 -515.670260793 -515.670260793 Force two-norm initial, final = 0.170487 2.16143e-05 Force max component initial, final = 0.166686 1.49039e-05 Final line search alpha, max atom move = 1 1.49039e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2646 | 1.2646 | 1.2646 | 0.0 | 87.10 Neigh | 0.011773 | 0.011773 | 0.011773 | 0.0 | 0.81 Comm | 0.061848 | 0.061848 | 0.061848 | 0.0 | 4.26 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.06 Other | | 0.1126 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24895 ave 24895 max 24895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24895 Ave neighs/atom = 214.612 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 : 802611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802611 -515.67631 -515.67631 -9.9883872 16.433133 -148.9994 102.6011 -515.67631 0 802700 -515.67634 -515.67634 1.8693022 1.8918871 0.41555126 3.3004684 -515.67634 0 802800 -515.67634 -515.67634 0.25952958 0.29132348 -0.16689645 0.65416171 -515.67634 0 802900 -515.67634 -515.67634 -0.6160818 -0.78606943 -0.29142997 -0.770746 -515.67634 0 803000 -515.67634 -515.67634 -0.0138716 0.032388974 -0.064945204 -0.0090585712 -515.67634 0 803100 -515.67634 -515.67634 -0.00024587795 5.8919113e-06 -0.00051717965 -0.0002263461 -515.67634 0 803124 -515.67634 -515.67634 -4.3499999e-06 -3.9642466e-05 3.3156481e-05 -6.564015e-06 -515.67634 0 Loop time of 1.26267 on 1 procs for 513 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.676305878 -515.676343208 -515.676343208 Force two-norm initial, final = 0.14686 7.55259e-08 Force max component initial, final = 0.117708 3.13166e-08 Final line search alpha, max atom move = 1 3.13166e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1009 | 1.1009 | 1.1009 | 0.0 | 87.19 Neigh | 0.0032909 | 0.0032909 | 0.0032909 | 0.0 | 0.26 Comm | 0.043274 | 0.043274 | 0.043274 | 0.0 | 3.43 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.06 Other | | 0.1143 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 803124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803124 -515.69863 -515.69863 -66.220552 63.754029 -254.35746 -8.0582201 -515.69863 0 803200 -515.69873 -515.69873 -0.55833562 -0.67187207 -1.3014985 0.29836376 -515.69873 0 803300 -515.69873 -515.69873 0.6059935 0.057255054 -0.16260322 1.9233287 -515.69873 0 803400 -515.69873 -515.69873 -0.077532444 0.10390146 -0.083833969 -0.25266482 -515.69873 0 803500 -515.69873 -515.69873 -0.0058546543 -0.0060327331 -0.0048183492 -0.0067128805 -515.69873 0 803555 -515.69873 -515.69873 0.00063196245 7.5942484e-05 0.0012422073 0.00057773754 -515.69873 0 Loop time of 0.980438 on 1 procs for 431 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.698629166 -515.698729155 -515.698729155 Force two-norm initial, final = 0.214671 1.08644e-06 Force max component initial, final = 0.200939 9.81372e-07 Final line search alpha, max atom move = 1 9.81372e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86029 | 0.86029 | 0.86029 | 0.0 | 87.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030116 | 0.030116 | 0.030116 | 0.0 | 3.07 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.06 Other | | 0.0893 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24935 ave 24935 max 24935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24935 Ave neighs/atom = 214.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803555 -515.7339 -515.7339 -94.645412 163.76203 -348.53675 -99.161519 -515.7339 0 803600 -515.7341 -515.7341 -6.8290926 -11.051909 -4.3234821 -5.1118867 -515.7341 0 803700 -515.73411 -515.73411 0.52007007 -0.78493723 1.9441494 0.40099809 -515.73411 0 803799 -515.73411 -515.73411 -0.050351453 -0.018440892 -0.05566405 -0.076949418 -515.73411 0 Loop time of 0.578384 on 1 procs for 244 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.733901944 -515.734105462 -515.734105462 Force two-norm initial, final = 0.322677 9.07139e-05 Force max component initial, final = 0.275327 6.07842e-05 Final line search alpha, max atom move = 1 6.07842e-05 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50513 | 0.50513 | 0.50513 | 0.0 | 87.33 Neigh | 0.011535 | 0.011535 | 0.011535 | 0.0 | 1.99 Comm | 0.0089412 | 0.0089412 | 0.0089412 | 0.0 | 1.55 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.07 Other | | 0.05231 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24952 ave 24952 max 24952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24952 Ave neighs/atom = 215.103 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 : 803799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803799 -515.77738 -515.77738 -100.06937 290.15478 -430.0137 -160.3492 -515.77738 0 803800 -515.77743 -515.77743 129.54158 181.01399 74.258999 133.35175 -515.77743 0 803900 -515.77766 -515.77766 0.5324439 -2.9519228 1.819391 2.7298635 -515.77766 0 804000 -515.77767 -515.77767 0.99408722 -1.0205663 0.77357013 3.2292578 -515.77767 0 804100 -515.77767 -515.77767 -0.12084768 -0.087525197 0.12819967 -0.40321753 -515.77767 0 804200 -515.77767 -515.77767 9.3074351e-06 -0.00043375027 -0.0019054042 0.0023670767 -515.77767 0 804300 -515.77767 -515.77767 -5.1467335e-07 -2.6272827e-07 -5.1886894e-07 -7.6242283e-07 -515.77767 0 804332 -515.77767 -515.77767 2.4344813e-07 -1.5084468e-07 4.8005885e-07 4.0113021e-07 -515.77767 0 Loop time of 1.28911 on 1 procs for 533 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.777375037 -515.777665305 -515.777665305 Force two-norm initial, final = 0.436588 1.21039e-09 Force max component initial, final = 0.339667 3.79234e-10 Final line search alpha, max atom move = 1 3.79234e-10 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1877 | 1.1877 | 1.1877 | 0.0 | 92.14 Neigh | 0.010213 | 0.010213 | 0.010213 | 0.0 | 0.79 Comm | 0.018731 | 0.018731 | 0.018731 | 0.0 | 1.45 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.05 Other | | 0.07162 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24961 ave 24961 max 24961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24961 Ave neighs/atom = 215.181 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 : 804332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804332 -515.82246 -515.82246 -90.987729 408.0236 -496.43684 -184.54994 -515.82246 0 804400 -515.82278 -515.82278 -1.7627545 -1.6998101 -2.4055396 -1.1829137 -515.82278 0 804500 -515.82278 -515.82278 -0.039688233 -0.025629712 -0.018552008 -0.07488298 -515.82278 0 804600 -515.82278 -515.82278 -0.001445599 -0.0026913248 0.0025617426 -0.0042072147 -515.82278 0 804700 -515.82278 -515.82278 -0.00075298417 0.0016452575 0.001521813 -0.005426023 -515.82278 0 804800 -515.82278 -515.82278 -3.9183399e-06 -1.8752642e-06 -5.7189574e-06 -4.160798e-06 -515.82278 0 804838 -515.82278 -515.82278 -1.329733e-09 3.3595498e-09 1.1034326e-08 -1.8383075e-08 -515.82278 0 Loop time of 0.945815 on 1 procs for 506 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.822463227 -515.822780622 -515.822780622 Force two-norm initial, final = 0.533874 1.77468e-11 Force max component initial, final = 0.392106 1.45197e-11 Final line search alpha, max atom move = 1 1.45197e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82073 | 0.82073 | 0.82073 | 0.0 | 86.78 Neigh | 0.013694 | 0.013694 | 0.013694 | 0.0 | 1.45 Comm | 0.016865 | 0.016865 | 0.016865 | 0.0 | 1.78 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.06 Other | | 0.09377 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24925 ave 24925 max 24925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24925 Ave neighs/atom = 214.871 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 : 804838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804838 -515.861 -515.861 -68.937062 502.01626 -543.83208 -164.99537 -515.861 0 804900 -515.86127 -515.86127 0.71650945 5.8406779 0.18714974 -3.8782993 -515.86127 0 805000 -515.86127 -515.86127 0.56317089 0.78609828 0.46749592 0.43591847 -515.86127 0 805100 -515.86127 -515.86127 -0.060916275 0.035090002 0.020835459 -0.23867429 -515.86127 0 805200 -515.86127 -515.86127 -0.045556394 0.046497088 -0.12957342 -0.053592851 -515.86127 0 805300 -515.86127 -515.86127 0.00019910863 4.4403809e-05 0.00025029475 0.00030262733 -515.86127 0 805400 -515.86127 -515.86127 -1.8642661e-07 -1.396301e-07 -7.1202849e-08 -3.4844689e-07 -515.86127 0 805490 -515.86127 -515.86127 -1.8286145e-09 -1.5453439e-09 -1.7165832e-09 -2.2239163e-09 -515.86127 0 Loop time of 1.48254 on 1 procs for 652 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.860999783 -515.86127039 -515.86127039 Force two-norm initial, final = 0.60224 5.81386e-12 Force max component initial, final = 0.42951 1.75643e-12 Final line search alpha, max atom move = 1 1.75643e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3102 | 1.3102 | 1.3102 | 0.0 | 88.38 Neigh | 0.047079 | 0.047079 | 0.047079 | 0.0 | 3.18 Comm | 0.033587 | 0.033587 | 0.033587 | 0.0 | 2.27 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.05 Other | | 0.09071 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24925 ave 24925 max 24925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24925 Ave neighs/atom = 214.871 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 : 805490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805490 -515.88393 -515.88393 -36.55442 558.13523 -568.18202 -99.616473 -515.88393 0 805500 -515.8841 -515.8841 -49.96737 -92.386813 15.730213 -73.245509 -515.8841 0 805600 -515.88411 -515.88411 0.49222542 -0.79791026 -0.024578186 2.2991647 -515.88411 0 805700 -515.88411 -515.88411 -0.13897014 -0.19632173 0.089258242 -0.30984692 -515.88411 0 805800 -515.88411 -515.88411 -0.0098083604 -0.012310913 -0.012946547 -0.0041676216 -515.88411 0 805900 -515.88411 -515.88411 -1.2497084e-07 -9.6265033e-06 4.4212242e-06 4.8303665e-06 -515.88411 0 806000 -515.88411 -515.88411 -8.832733e-08 -1.1126169e-07 -5.7294167e-08 -9.6426134e-08 -515.88411 0 806048 -515.88411 -515.88411 -1.0451477e-09 4.6670357e-09 -2.7145826e-08 1.9343347e-08 -515.88411 0 Loop time of 1.4124 on 1 procs for 558 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.883925911 -515.884108125 -515.884108125 Force two-norm initial, final = 0.634971 2.83555e-11 Force max component initial, final = 0.448717 2.14434e-11 Final line search alpha, max atom move = 1 2.14434e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1987 | 1.1987 | 1.1987 | 0.0 | 84.87 Neigh | 0.027728 | 0.027728 | 0.027728 | 0.0 | 1.96 Comm | 0.052491 | 0.052491 | 0.052491 | 0.0 | 3.72 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.05 Other | | 0.1326 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24924 ave 24924 max 24924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24924 Ave neighs/atom = 214.862 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 : 806048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806048 -515.88224 -515.88224 2.6095622 565.86271 -566.50075 8.46673 -515.88224 0 806100 -515.88237 -515.88237 3.3071089 1.9668089 5.2954048 2.6591131 -515.88237 0 806200 -515.88237 -515.88237 0.053791694 0.10644908 -0.23970983 0.29463584 -515.88237 0 806300 -515.88237 -515.88237 -0.0025157606 0.029142852 -0.0035684513 -0.033121682 -515.88237 0 806400 -515.88237 -515.88237 0.0060223858 -0.0015829327 0.013462702 0.0061873876 -515.88237 0 806452 -515.88237 -515.88237 0.0005707798 0.00055028862 0.00058718292 0.00057486784 -515.88237 0 Loop time of 0.988451 on 1 procs for 404 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.882242692 -515.882374369 -515.882374369 Force two-norm initial, final = 0.632477 1.246e-06 Force max component initial, final = 0.447375 4.6384e-07 Final line search alpha, max atom move = 1 4.6384e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86099 | 0.86099 | 0.86099 | 0.0 | 87.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014425 | 0.014425 | 0.014425 | 0.0 | 1.46 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.06 Other | | 0.1124 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24903 ave 24903 max 24903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24903 Ave neighs/atom = 214.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806452 -515.84811 -515.84811 45.188588 521.24279 -537.50886 151.83184 -515.84811 0 806500 -515.84834 -515.84834 8.2466486 10.268584 5.4444109 9.026951 -515.84834 0 806600 -515.84834 -515.84834 0.92446138 -0.92518846 3.56818 0.13039263 -515.84834 0 806700 -515.84834 -515.84834 -1.5555803 0.0020795083 -2.6946461 -1.9741744 -515.84834 0 806800 -515.84834 -515.84834 -0.30718466 0.92228529 -0.73538174 -1.1084575 -515.84834 0 806900 -515.84834 -515.84834 -0.016537278 -0.11980499 -0.056767447 0.12696061 -515.84834 0 807000 -515.84834 -515.84834 0.00020131831 0.0015506538 -0.00049876932 -0.00044792959 -515.84834 0 807100 -515.84834 -515.84834 3.185075e-05 -1.0528685e-05 4.8319868e-05 5.7761068e-05 -515.84834 0 807200 -515.84834 -515.84834 -4.4356615e-07 -4.2899413e-07 -4.4285935e-07 -4.5884496e-07 -515.84834 0 807275 -515.84834 -515.84834 2.4705158e-09 3.1734077e-09 6.0732067e-09 -1.8350671e-09 -515.84834 0 Loop time of 2.08812 on 1 procs for 823 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.848114548 -515.848344335 -515.848344335 Force two-norm initial, final = 0.605646 8.74658e-12 Force max component initial, final = 0.42448 4.7976e-12 Final line search alpha, max atom move = 1 4.7976e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6915 | 1.6915 | 1.6915 | 0.0 | 81.00 Neigh | 0.038163 | 0.038163 | 0.038163 | 0.0 | 1.83 Comm | 0.052151 | 0.052151 | 0.052151 | 0.0 | 2.50 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.06 Other | | 0.3049 | | | 14.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24873 ave 24873 max 24873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24873 Ave neighs/atom = 214.422 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 : 807275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807275 -515.77597 -515.77597 88.83494 428.59056 -482.17455 320.08881 -515.77597 0 807300 -515.77651 -515.77651 8.2047355 48.578104 -3.0728558 -20.891042 -515.77651 0 807400 -515.77656 -515.77656 1.6069645 6.6013024 -1.0162709 -0.76413809 -515.77656 0 807500 -515.77656 -515.77656 0.16543693 -0.67636767 0.6236007 0.54907776 -515.77656 0 807600 -515.77656 -515.77656 0.027833975 -0.014918222 0.016931542 0.081488605 -515.77656 0 807692 -515.77656 -515.77656 0.001348482 0.0014036657 0.0014945211 0.0011472593 -515.77656 0 Loop time of 1.01859 on 1 procs for 417 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.775966699 -515.776559659 -515.776559659 Force two-norm initial, final = 0.578822 1.88135e-06 Force max component initial, final = 0.380797 1.18067e-06 Final line search alpha, max atom move = 1 1.18067e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78911 | 0.78911 | 0.78911 | 0.0 | 77.47 Neigh | 0.053805 | 0.053805 | 0.053805 | 0.0 | 5.28 Comm | 0.026575 | 0.026575 | 0.026575 | 0.0 | 2.61 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.05 Other | | 0.1485 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24864 ave 24864 max 24864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24864 Ave neighs/atom = 214.345 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807692 -515.66341 -515.66341 132.71068 300.47381 -403.92536 501.58357 -515.66341 0 807700 -515.66445 -515.66445 -39.535107 -74.080539 -26.697244 -17.827538 -515.66445 0 807800 -515.66472 -515.66472 -36.947002 -28.951697 -22.249391 -59.639917 -515.66472 0 807900 -515.66472 -515.66472 0.52908754 1.5394709 0.85439422 -0.80660253 -515.66472 0 808000 -515.66472 -515.66472 1.8841589 3.0202868 0.37236344 2.2598264 -515.66472 0 808100 -515.66472 -515.66472 -0.23755971 -0.78094494 -0.3174172 0.38568301 -515.66472 0 808200 -515.66472 -515.66472 -0.011618691 -0.0099895796 -0.017251073 -0.007615422 -515.66472 0 808238 -515.66472 -515.66472 -0.015593411 -0.022485048 -0.0025365615 -0.021758622 -515.66472 0 Loop time of 1.34441 on 1 procs for 546 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.66340536 -515.664719617 -515.664719617 Force two-norm initial, final = 0.58547 2.81522e-05 Force max component initial, final = 0.396157 1.77597e-05 Final line search alpha, max atom move = 1 1.77597e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1076 | 1.1076 | 1.1076 | 0.0 | 82.39 Neigh | 0.083864 | 0.083864 | 0.083864 | 0.0 | 6.24 Comm | 0.020166 | 0.020166 | 0.020166 | 0.0 | 1.50 Output | 0.011908 | 0.011908 | 0.011908 | 0.0 | 0.89 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.05 Other | | 0.1202 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808238 -515.51181 -515.51181 177.65085 156.09299 -308.46791 685.32746 -515.51181 0 808300 -515.51422 -515.51422 2.9258807 -20.153769 14.197252 14.734159 -515.51422 0 808400 -515.51425 -515.51425 0.24259989 0.12560229 0.63167816 -0.029480785 -515.51425 0 808500 -515.51425 -515.51425 -0.069146432 -0.11568358 0.043709831 -0.13546555 -515.51425 0 808592 -515.51425 -515.51425 -0.00043014225 -0.00046537176 -0.00049854891 -0.00032650607 -515.51425 0 Loop time of 0.653705 on 1 procs for 354 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.511809957 -515.514249029 -515.514249029 Force two-norm initial, final = 0.647192 2.90194e-06 Force max component initial, final = 0.541352 5.47474e-07 Final line search alpha, max atom move = 1 5.47474e-07 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50452 | 0.50452 | 0.50452 | 0.0 | 77.18 Neigh | 0.067835 | 0.067835 | 0.067835 | 0.0 | 10.38 Comm | 0.014327 | 0.014327 | 0.014327 | 0.0 | 2.19 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.07 Other | | 0.0665 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24900 ave 24900 max 24900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24900 Ave neighs/atom = 214.655 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 : 808592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808592 -515.3265 -515.3265 226.34383 18.862096 -203.19068 863.36006 -515.3265 0 808600 -515.32943 -515.32943 312.37626 426.52485 -220.99373 731.59766 -515.32943 0 808700 -515.33041 -515.33041 -1.3640806 90.108325 -74.769234 -19.431333 -515.33041 0 808800 -515.33046 -515.33046 0.45064917 3.681653 1.2035551 -3.5332606 -515.33046 0 808900 -515.33046 -515.33046 -0.52183584 -0.18800062 -0.66318367 -0.71432321 -515.33046 0 809000 -515.33046 -515.33046 0.12964632 -0.01245533 0.25965913 0.14173516 -515.33046 0 809100 -515.33046 -515.33046 0.0018125398 0.026769001 -0.01760683 -0.0037245509 -515.33046 0 809200 -515.33046 -515.33046 0.00011913695 2.065266e-05 0.00030238262 3.4375561e-05 -515.33046 0 809300 -515.33046 -515.33046 9.0617985e-07 -2.6143039e-07 -3.1033548e-05 3.4013518e-05 -515.33046 0 809400 -515.33046 -515.33046 -3.2252795e-08 -2.7983149e-08 -1.8843873e-08 -4.9931363e-08 -515.33046 0 Loop time of 1.26003 on 1 procs for 808 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.326501684 -515.330458911 -515.330458911 Force two-norm initial, final = 0.755926 5.17773e-11 Force max component initial, final = 0.682114 3.94447e-11 Final line search alpha, max atom move = 1 3.94447e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0533 | 1.0533 | 1.0533 | 0.0 | 83.60 Neigh | 0.051075 | 0.051075 | 0.051075 | 0.0 | 4.05 Comm | 0.030794 | 0.030794 | 0.030794 | 0.0 | 2.44 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.02 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.09 Other | | 0.1234 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24880 ave 24880 max 24880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24880 Ave neighs/atom = 214.483 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809400 -515.1165 -515.1165 283.65152 -86.226533 -96.135388 1033.3165 -515.1165 0 809500 -515.1223 -515.1223 20.725856 -3.5487702 33.725004 32.001334 -515.1223 0 809600 -515.12232 -515.12232 -3.7546563 -4.0535041 -3.933134 -3.2773306 -515.12232 0 809700 -515.12232 -515.12232 0.5983034 0.088376079 0.42030236 1.2862318 -515.12232 0 809800 -515.12232 -515.12232 -0.1445284 -1.2091476 -0.62495079 1.4005132 -515.12232 0 809900 -515.12232 -515.12232 0.0063365979 0.0083607033 0.0048150969 0.0058339934 -515.12232 0 810000 -515.12232 -515.12232 0.00013900308 0.00019113658 0.00014161447 8.4258185e-05 -515.12232 0 810100 -515.12232 -515.12232 9.8426239e-07 8.7968796e-06 2.1171728e-06 -7.9612653e-06 -515.12232 0 810200 -515.12232 -515.12232 -8.1496687e-09 2.5675112e-09 -1.6898044e-09 -2.5326713e-08 -515.12232 0 810238 -515.12232 -515.12232 1.1044825e-09 6.2934608e-09 -3.6941864e-09 7.1417309e-10 -515.12232 0 Loop time of 1.93324 on 1 procs for 838 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.116495043 -515.122318355 -515.122318355 Force two-norm initial, final = 0.887904 7.59071e-12 Force max component initial, final = 0.816609 4.97624e-12 Final line search alpha, max atom move = 1 4.97624e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.632 | 1.632 | 1.632 | 0.0 | 84.42 Neigh | 0.10619 | 0.10619 | 0.10619 | 0.0 | 5.49 Comm | 0.048945 | 0.048945 | 0.048945 | 0.0 | 2.53 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.05 Other | | 0.145 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24831 ave 24831 max 24831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24831 Ave neighs/atom = 214.06 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810238 -514.89396 -514.89396 355.8461 -135.44668 4.9818336 1198.0032 -514.89396 0 810300 -514.90171 -514.90171 7.4415858 -29.477715 -46.227307 98.02978 -514.90171 0 810400 -514.90193 -514.90193 15.725928 20.974676 23.900522 2.3025868 -514.90193 0 810500 -514.90194 -514.90194 -1.8520467 -4.840355 -1.1316718 0.41588661 -514.90194 0 810600 -514.90194 -514.90194 -0.28255156 -0.02189259 -0.57749284 -0.24826925 -514.90194 0 810700 -514.90194 -514.90194 -0.15110101 -0.16366894 -0.11072361 -0.17891048 -514.90194 0 810800 -514.90194 -514.90194 -0.010825893 0.016832783 -0.019765033 -0.029545428 -514.90194 0 810900 -514.90194 -514.90194 -0.0027997167 -0.0062226124 -0.01961959 0.017443052 -514.90194 0 811000 -514.90194 -514.90194 6.1769728e-05 0.00027377593 0.00029729687 -0.00038576361 -514.90194 0 811100 -514.90194 -514.90194 -2.2955494e-06 -3.8996894e-06 -4.3418922e-06 1.3549334e-06 -514.90194 0 811200 -514.90194 -514.90194 -2.3412999e-08 -1.1954509e-08 -4.816007e-08 -1.0124417e-08 -514.90194 0 811265 -514.90194 -514.90194 -3.9217911e-08 -5.1525071e-08 -2.0940309e-08 -4.5188352e-08 -514.90194 0 Loop time of 1.96475 on 1 procs for 1027 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.893961436 -514.901942479 -514.901942479 Force two-norm initial, final = 1.02376 5.78078e-11 Force max component initial, final = 0.947103 4.07625e-11 Final line search alpha, max atom move = 1 4.07625e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.611 | 1.611 | 1.611 | 0.0 | 82.00 Neigh | 0.091088 | 0.091088 | 0.091088 | 0.0 | 4.64 Comm | 0.082325 | 0.082325 | 0.082325 | 0.0 | 4.19 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.02 Modify | 0.0012987 | 0.0012987 | 0.0012987 | 0.0 | 0.07 Other | | 0.1787 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 131 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811265 -514.67325 -514.67325 434.19309 -123.28624 91.034332 1334.8312 -514.67325 0 811300 -514.6827 -514.6827 -199.07021 -58.134224 -290.32414 -248.75228 -514.6827 0 811400 -514.68337 -514.68337 18.339148 -4.0634749 6.4006017 52.680318 -514.68337 0 811500 -514.68337 -514.68337 2.7468791 5.0901715 6.812847 -3.6623811 -514.68337 0 811600 -514.68337 -514.68337 2.5296851 6.3282448 0.86208396 0.39872654 -514.68337 0 811700 -514.68338 -514.68338 -0.79746175 2.8629231 -3.112698 -2.1426104 -514.68338 0 811800 -514.68338 -514.68338 -0.026757228 -0.21153578 0.051892233 0.07937186 -514.68338 0 811900 -514.68338 -514.68338 -0.011847919 -0.11171238 0.10793814 -0.031769511 -514.68338 0 811976 -514.68338 -514.68338 -0.00097788068 0.060783622 -0.033772632 -0.029944632 -514.68338 0 Loop time of 1.44322 on 1 procs for 711 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.673254341 -514.683375832 -514.683375832 Force two-norm initial, final = 1.13528 6.01679e-05 Force max component initial, final = 1.0558 4.81181e-05 Final line search alpha, max atom move = 1 4.81181e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.196 | 1.196 | 1.196 | 0.0 | 82.87 Neigh | 0.037883 | 0.037883 | 0.037883 | 0.0 | 2.62 Comm | 0.026321 | 0.026321 | 0.026321 | 0.0 | 1.82 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.06 Other | | 0.182 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24760 ave 24760 max 24760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24760 Ave neighs/atom = 213.448 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811976 -514.69301 -514.69301 -23.847909 -7.0902804 14.102168 -78.555615 -514.69301 0 812000 -514.69303 -514.69303 -0.49752678 0.27916537 0.61056616 -2.3823119 -514.69303 0 812100 -514.69304 -514.69304 0.36841705 0.60581327 -0.0077976822 0.50723556 -514.69304 0 812200 -514.69304 -514.69304 0.0081423436 -4.8573786e-06 -0.00015316805 0.024585056 -514.69304 0 812228 -514.69304 -514.69304 0.0073212318 -0.027094379 0.05940131 -0.010343235 -514.69304 0 Loop time of 0.589016 on 1 procs for 252 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.693012484 -514.693037904 -514.693037904 Force two-norm initial, final = 0.0657369 5.58793e-05 Force max component initial, final = 0.0621751 4.70132e-05 Final line search alpha, max atom move = 1 4.70132e-05 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50347 | 0.50347 | 0.50347 | 0.0 | 85.48 Neigh | 0.0020633 | 0.0020633 | 0.0020633 | 0.0 | 0.35 Comm | 0.0090106 | 0.0090106 | 0.0090106 | 0.0 | 1.53 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.06 Other | | 0.07406 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24780 ave 24780 max 24780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24780 Ave neighs/atom = 213.621 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 : 812228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812228 -514.4787 -514.4787 488.99045 -72.443914 146.60277 1392.8125 -514.4787 0 812300 -514.48986 -514.48986 -167.60163 147.80366 -393.58102 -257.02754 -514.48986 0 812400 -514.49012 -514.49012 3.8744335 4.0181238 5.7911985 1.8139783 -514.49012 0 812500 -514.49013 -514.49013 -2.9940835 -3.1511482 -2.5633677 -3.2677345 -514.49013 0 812600 -514.49013 -514.49013 0.032790017 0.30184233 -0.14162797 -0.061844308 -514.49013 0 812690 -514.49013 -514.49013 0.0013513155 0.0020120039 0.00074403269 0.0012979099 -514.49013 0 Loop time of 1.17154 on 1 procs for 462 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.478703436 -514.490128572 -514.490128572 Force two-norm initial, final = 1.18057 2.04336e-06 Force max component initial, final = 1.10234 1.59388e-06 Final line search alpha, max atom move = 1 1.59388e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99214 | 0.99214 | 0.99214 | 0.0 | 84.69 Neigh | 0.083031 | 0.083031 | 0.083031 | 0.0 | 7.09 Comm | 0.031448 | 0.031448 | 0.031448 | 0.0 | 2.68 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.06 Other | | 0.06418 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24752 ave 24752 max 24752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24752 Ave neighs/atom = 213.379 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812690 -514.30119 -514.30119 527.17618 18.023533 178.67117 1384.8338 -514.30119 0 812700 -514.30902 -514.30902 -66.329863 -55.198518 -32.919458 -110.87161 -514.30902 0 812800 -514.3131 -514.3131 -2.2766529 7.5638355 -14.750088 0.35629342 -514.3131 0 812900 -514.31311 -514.31311 -11.013687 -8.678173 -13.429859 -10.93303 -514.31311 0 813000 -514.31312 -514.31312 -0.040074629 0.12614284 -0.14602639 -0.10034034 -514.31312 0 813100 -514.31312 -514.31312 -0.090426243 -0.13524513 -0.11541856 -0.020615039 -514.31312 0 813200 -514.31312 -514.31312 -6.9892981e-06 -1.6658536e-05 -1.0695388e-05 6.3860305e-06 -514.31312 0 813265 -514.31312 -514.31312 4.1035577e-07 -6.0621929e-06 4.864964e-06 2.4282962e-06 -514.31312 0 Loop time of 1.51668 on 1 procs for 575 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.301188907 -514.313116658 -514.313116658 Force two-norm initial, final = 1.17204 7.25609e-09 Force max component initial, final = 1.09689 4.80641e-09 Final line search alpha, max atom move = 1 4.80641e-09 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2445 | 1.2445 | 1.2445 | 0.0 | 82.05 Neigh | 0.067432 | 0.067432 | 0.067432 | 0.0 | 4.45 Comm | 0.056292 | 0.056292 | 0.056292 | 0.0 | 3.71 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.06 Other | | 0.1474 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24744 ave 24744 max 24744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24744 Ave neighs/atom = 213.31 Neighbor list builds = 83 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813265 -514.15782 -514.15782 540.16273 128.47485 190.90743 1301.1059 -514.15782 0 813300 -514.16783 -514.16783 -183.01213 -423.28286 -393.40214 267.64859 -514.16783 0 813400 -514.16905 -514.16905 7.452628 8.3059837 -22.713392 36.765293 -514.16905 0 813500 -514.16907 -514.16907 -1.5040737 -1.6433262 -1.4136073 -1.4552876 -514.16907 0 813600 -514.16908 -514.16908 -0.2141504 -0.21167787 -0.20418642 -0.22658693 -514.16908 0 813677 -514.16908 -514.16908 -0.0074993585 -0.041944623 0.026228949 -0.0067824014 -514.16908 0 Loop time of 1.18656 on 1 procs for 412 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.157822152 -514.169075043 -514.169075043 Force two-norm initial, final = 1.1056 3.99372e-05 Force max component initial, final = 1.0315 3.32857e-05 Final line search alpha, max atom move = 1 3.32857e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92885 | 0.92885 | 0.92885 | 0.0 | 78.28 Neigh | 0.1324 | 0.1324 | 0.1324 | 0.0 | 11.16 Comm | 0.020438 | 0.020438 | 0.020438 | 0.0 | 1.72 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.06 Other | | 0.1041 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24724 ave 24724 max 24724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24724 Ave neighs/atom = 213.138 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813677 -514.05122 -514.05122 526.42783 237.64922 188.44968 1153.1846 -514.05122 0 813700 -514.05871 -514.05871 -0.0094107846 -21.344137 -11.410025 32.725929 -514.05871 0 813800 -514.06069 -514.06069 10.410181 3.4295113 16.307149 11.493881 -514.06069 0 813900 -514.06071 -514.06071 -2.2036754 2.5026113 -3.5605345 -5.5531031 -514.06071 0 814000 -514.06071 -514.06071 -0.0079378806 -0.93800093 2.36322 -1.4490327 -514.06071 0 814100 -514.06071 -514.06071 0.39693282 0.35565528 0.54143504 0.29370815 -514.06071 0 814143 -514.06071 -514.06071 -0.010336934 0.023529949 -0.061633471 0.0070927201 -514.06071 0 Loop time of 1.23847 on 1 procs for 466 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.05122187 -514.060712616 -514.060712616 Force two-norm initial, final = 0.993837 5.66155e-05 Force max component initial, final = 0.91513 4.89535e-05 Final line search alpha, max atom move = 1 4.89535e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93157 | 0.93157 | 0.93157 | 0.0 | 75.22 Neigh | 0.12056 | 0.12056 | 0.12056 | 0.0 | 9.73 Comm | 0.087485 | 0.087485 | 0.087485 | 0.0 | 7.06 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.05 Other | | 0.09814 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24701 ave 24701 max 24701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24701 Ave neighs/atom = 212.94 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814143 -513.97953 -513.97953 471.42204 301.77344 166.17405 946.31863 -513.97953 0 814200 -513.98592 -513.98592 -170.96638 -287.00609 -101.29916 -124.59388 -513.98592 0 814300 -513.98633 -513.98633 -4.8718695 -13.263411 -0.67544334 -0.67675447 -513.98633 0 814400 -513.98634 -513.98634 -2.5878509 0.530674 -2.889998 -5.4042289 -513.98634 0 814500 -513.98634 -513.98634 -2.3165048 -9.6084609 -1.2070285 3.8659749 -513.98634 0 814600 -513.98634 -513.98634 0.026526794 0.0029732124 0.041434617 0.035172552 -513.98634 0 814700 -513.98634 -513.98634 -0.018585626 -0.018918528 -0.019958277 -0.016880071 -513.98634 0 814800 -513.98634 -513.98634 0.00053687724 0.00064305812 0.0006550379 0.00031253569 -513.98634 0 814900 -513.98634 -513.98634 -9.2193748e-06 -6.8442738e-06 -1.2602152e-05 -8.2116983e-06 -513.98634 0 815000 -513.98634 -513.98634 -2.6614324e-09 1.9611237e-09 5.8735382e-09 -1.5818959e-08 -513.98634 0 815014 -513.98634 -513.98634 -5.934332e-09 1.0304898e-08 -1.079663e-08 -1.7311263e-08 -513.98634 0 Loop time of 2.29159 on 1 procs for 871 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.97952858 -513.986340196 -513.986340196 Force two-norm initial, final = 0.835604 2.01038e-11 Force max component initial, final = 0.751712 1.37537e-11 Final line search alpha, max atom move = 1 1.37537e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9387 | 1.9387 | 1.9387 | 0.0 | 84.60 Neigh | 0.087436 | 0.087436 | 0.087436 | 0.0 | 3.82 Comm | 0.074784 | 0.074784 | 0.074784 | 0.0 | 3.26 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.01 Modify | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.05 Other | | 0.1892 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24690 ave 24690 max 24690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24690 Ave neighs/atom = 212.845 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815014 -513.93698 -513.93698 366.79067 288.57843 123.7709 688.02268 -513.93698 0 815100 -513.9406 -513.9406 -286.16236 -502.67022 -218.80665 -137.01023 -513.9406 0 815200 -513.94076 -513.94076 0.23754973 -0.99578659 1.560782 0.1476538 -513.94076 0 815300 -513.94076 -513.94076 1.2463882 0.77476887 0.78454927 2.1798465 -513.94076 0 815400 -513.94076 -513.94076 0.76339474 0.065502828 -0.68598868 2.9106701 -513.94076 0 815500 -513.94076 -513.94076 -0.14746499 -0.21486427 -0.029225183 -0.1983055 -513.94076 0 815600 -513.94076 -513.94076 -0.0021451723 -0.0016630874 -0.0051698152 0.00039738584 -513.94076 0 Loop time of 1.44502 on 1 procs for 586 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.936975143 -513.940762038 -513.940762038 Force two-norm initial, final = 0.625066 6.46862e-06 Force max component initial, final = 0.547027 4.11313e-06 Final line search alpha, max atom move = 1 4.11313e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1568 | 1.1568 | 1.1568 | 0.0 | 80.05 Neigh | 0.12221 | 0.12221 | 0.12221 | 0.0 | 8.46 Comm | 0.035117 | 0.035117 | 0.035117 | 0.0 | 2.43 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.05 Other | | 0.13 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24658 ave 24658 max 24658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24658 Ave neighs/atom = 212.569 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815600 -513.9165 -513.9165 220.01997 197.72578 67.621555 394.71258 -513.9165 0 815700 -513.9178 -513.9178 -6.8465082 13.441977 -8.2853951 -25.696107 -513.9178 0 815800 -513.91782 -513.91782 4.4943557 9.9128839 1.1887068 2.3814764 -513.91782 0 815900 -513.91782 -513.91782 0.63813186 1.0042973 0.07176872 0.83832956 -513.91782 0 816000 -513.91782 -513.91782 -0.6754921 -0.18320541 0.35399036 -2.1972612 -513.91782 0 816100 -513.91782 -513.91782 -0.17930652 -0.19215041 -0.18607206 -0.15969708 -513.91782 0 816200 -513.91782 -513.91782 -0.1033651 -0.069322954 -0.047080477 -0.19369186 -513.91782 0 816300 -513.91782 -513.91782 -0.11606118 -0.097332815 0.003987039 -0.25483777 -513.91782 0 816400 -513.91782 -513.91782 0.14876438 -0.080065877 0.64736395 -0.12100492 -513.91782 0 816500 -513.91782 -513.91782 -0.003436791 0.0020197514 -0.0010124912 -0.011317633 -513.91782 0 816540 -513.91782 -513.91782 -9.2304136e-05 0.00085508352 -0.0066837877 0.0055517918 -513.91782 0 Loop time of 2.11135 on 1 procs for 940 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.916501958 -513.917819143 -513.917819143 Force two-norm initial, final = 0.368367 1.01598e-05 Force max component initial, final = 0.314044 5.31998e-06 Final line search alpha, max atom move = 1 5.31998e-06 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8529 | 1.8529 | 1.8529 | 0.0 | 87.76 Neigh | 0.066439 | 0.066439 | 0.066439 | 0.0 | 3.15 Comm | 0.060713 | 0.060713 | 0.060713 | 0.0 | 2.88 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.05 Other | | 0.1299 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24645 ave 24645 max 24645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24645 Ave neighs/atom = 212.457 Neighbor list builds = 53 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816540 -513.91299 -513.91299 49.283659 56.269248 4.9930851 86.588643 -513.91299 0 816600 -513.9131 -513.9131 8.3890027 -4.8584832 13.016051 17.009441 -513.9131 0 816700 -513.91311 -513.91311 0.33356572 -4.1956986 7.7365482 -2.5401524 -513.91311 0 816800 -513.91311 -513.91311 -0.071462807 0.7474585 -0.42628963 -0.53555729 -513.91311 0 816900 -513.91311 -513.91311 0.011318014 0.011620123 0.014898166 0.0074357549 -513.91311 0 817000 -513.91311 -513.91311 -1.8872486e-07 2.0569957e-05 6.5227553e-06 -2.7658887e-05 -513.91311 0 817100 -513.91311 -513.91311 -8.4528489e-07 -2.7662203e-06 9.9275617e-06 -9.697196e-06 -513.91311 0 817179 -513.91311 -513.91311 1.7459761e-08 4.6848223e-09 -1.1129936e-09 4.8807455e-08 -513.91311 0 Loop time of 1.37837 on 1 procs for 639 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.912989434 -513.913108185 -513.913108185 Force two-norm initial, final = 0.0871771 4.10635e-11 Force max component initial, final = 0.0689211 3.88495e-11 Final line search alpha, max atom move = 1 3.88495e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2032 | 1.2032 | 1.2032 | 0.0 | 87.29 Neigh | 0.017643 | 0.017643 | 0.017643 | 0.0 | 1.28 Comm | 0.022871 | 0.022871 | 0.022871 | 0.0 | 1.66 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.06 Other | | 0.1337 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24633 ave 24633 max 24633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24633 Ave neighs/atom = 212.353 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 : 817179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817179 -513.92509 -513.92509 -126.74863 -99.356506 -58.916835 -221.97255 -513.92509 0 817200 -513.92542 -513.92542 53.259793 42.098185 65.824881 51.856312 -513.92542 0 817300 -513.92554 -513.92554 -3.6618688 -3.4216093 -3.0256131 -4.5383842 -513.92554 0 817400 -513.92556 -513.92556 0.81720148 0.70312021 0.72761348 1.0208707 -513.92556 0 817500 -513.92556 -513.92556 -0.48404832 -0.85613072 0.2956207 -0.89163493 -513.92556 0 817600 -513.92556 -513.92556 0.091440127 0.073470163 -0.11069537 0.31154558 -513.92556 0 817700 -513.92556 -513.92556 -0.062552248 -0.088679484 -0.076665551 -0.022311708 -513.92556 0 817749 -513.92556 -513.92556 -0.001618914 -0.076755197 -0.0059330789 0.077831534 -513.92556 0 Loop time of 1.07087 on 1 procs for 570 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.925091561 -513.925556487 -513.925556487 Force two-norm initial, final = 0.206908 0.000105766 Force max component initial, final = 0.176698 6.19536e-05 Final line search alpha, max atom move = 1 6.19536e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87808 | 0.87808 | 0.87808 | 0.0 | 82.00 Neigh | 0.088263 | 0.088263 | 0.088263 | 0.0 | 8.24 Comm | 0.024667 | 0.024667 | 0.024667 | 0.0 | 2.30 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.07 Other | | 0.07892 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24653 ave 24653 max 24653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24653 Ave neighs/atom = 212.526 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817749 -513.95548 -513.95548 -291.10825 -232.31358 -120.14701 -520.86416 -513.95548 0 817800 -513.95735 -513.95735 -161.9333 -231.90885 -101.4849 -152.40616 -513.95735 0 817900 -513.95777 -513.95777 0.73041718 -2.0792103 3.6628871 0.60757472 -513.95777 0 818000 -513.95777 -513.95777 0.1892783 0.37840303 -4.3298252 4.5192571 -513.95777 0 818100 -513.95777 -513.95777 0.91597836 1.0671749 0.82987655 0.85088361 -513.95777 0 818200 -513.95777 -513.95777 -0.0039611721 -0.0078633046 -0.0061797972 0.0021595854 -513.95777 0 818300 -513.95777 -513.95777 -0.00060444981 -0.0017421438 5.7775938e-05 -0.00012898161 -513.95777 0 818400 -513.95777 -513.95777 -2.8538207e-05 -3.967508e-05 -3.5848605e-05 -1.0090936e-05 -513.95777 0 818437 -513.95777 -513.95777 2.5911545e-05 2.6069727e-05 8.5404974e-05 -3.3740066e-05 -513.95777 0 Loop time of 1.33842 on 1 procs for 688 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.955480471 -513.95777053 -513.95777053 Force two-norm initial, final = 0.480453 7.66709e-08 Force max component initial, final = 0.414526 6.79335e-08 Final line search alpha, max atom move = 1 6.79335e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1227 | 1.1227 | 1.1227 | 0.0 | 83.88 Neigh | 0.033761 | 0.033761 | 0.033761 | 0.0 | 2.52 Comm | 0.040356 | 0.040356 | 0.040356 | 0.0 | 3.02 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.07 Other | | 0.1405 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24697 ave 24697 max 24697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24697 Ave neighs/atom = 212.905 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818437 -514.01005 -514.01005 -427.74797 -309.39591 -174.0748 -799.77319 -514.01005 0 818500 -514.01492 -514.01492 -6.4344747 -28.331158 -17.887913 26.915647 -514.01492 0 818600 -514.01523 -514.01523 15.365426 -6.087095 32.062164 20.12121 -514.01523 0 818700 -514.01524 -514.01524 -0.48687062 -1.3522593 -0.56585515 0.45750264 -514.01524 0 818800 -514.01524 -514.01524 0.71040997 0.21724046 1.1298526 0.78413681 -514.01524 0 818900 -514.01524 -514.01524 -0.17465348 -0.11105113 -0.18765425 -0.22525507 -514.01524 0 819000 -514.01524 -514.01524 -0.045656783 -0.1005738 -0.027832707 -0.0085638426 -514.01524 0 819100 -514.01524 -514.01524 -0.14342321 -0.1646237 -0.18692308 -0.078722867 -514.01524 0 819152 -514.01524 -514.01524 0.032718545 -0.11112883 0.091299343 0.11798512 -514.01524 0 Loop time of 1.36339 on 1 procs for 715 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.010048994 -514.015236643 -514.015236643 Force two-norm initial, final = 0.722494 0.000150106 Force max component initial, final = 0.636143 9.38309e-05 Final line search alpha, max atom move = 1 9.38309e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0756 | 1.0756 | 1.0756 | 0.0 | 78.89 Neigh | 0.15751 | 0.15751 | 0.15751 | 0.0 | 11.55 Comm | 0.031043 | 0.031043 | 0.031043 | 0.0 | 2.28 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.02 Modify | 0.015769 | 0.015769 | 0.015769 | 0.0 | 1.16 Other | | 0.08319 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24721 ave 24721 max 24721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24721 Ave neighs/atom = 213.112 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819152 -514.09592 -514.09592 -528.86059 -318.84944 -213.98931 -1053.743 -514.09592 0 819200 -514.10351 -514.10351 -14.19483 4.2685743 -15.541409 -31.311655 -514.10351 0 819300 -514.1044 -514.1044 -1.7280474 -3.442677 -6.7746356 5.0331702 -514.1044 0 819400 -514.10442 -514.10442 -4.8030584 -14.885047 -0.30493115 0.78080322 -514.10442 0 819500 -514.10443 -514.10443 -0.2713969 0.17074079 -0.66683317 -0.31809832 -514.10443 0 819600 -514.10443 -514.10443 0.0046381715 0.00054133029 0.02585815 -0.012484965 -514.10443 0 819700 -514.10443 -514.10443 -0.00021892898 0.0066590843 -0.0033561094 -0.0039597618 -514.10443 0 819800 -514.10443 -514.10443 -1.3004814e-05 -1.907953e-05 3.7276184e-06 -2.3662531e-05 -514.10443 0 819900 -514.10443 -514.10443 -1.1167353e-05 -1.1969749e-05 -1.2158953e-05 -9.3733575e-06 -514.10443 0 819964 -514.10443 -514.10443 -2.9979032e-08 -2.4925074e-08 -3.7385144e-08 -2.7626878e-08 -514.10443 0 Loop time of 2.06868 on 1 procs for 812 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.095922451 -514.10442544 -514.10442544 Force two-norm initial, final = 0.928375 4.43895e-11 Force max component initial, final = 0.837473 2.96859e-11 Final line search alpha, max atom move = 1 2.96859e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7617 | 1.7617 | 1.7617 | 0.0 | 85.16 Neigh | 0.086342 | 0.086342 | 0.086342 | 0.0 | 4.17 Comm | 0.058315 | 0.058315 | 0.058315 | 0.0 | 2.82 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.05 Other | | 0.161 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24751 ave 24751 max 24751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24751 Ave neighs/atom = 213.371 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819964 -514.21893 -514.21893 -595.59094 -267.29504 -232.65176 -1286.826 -514.21893 0 820000 -514.22901 -514.22901 282.046 148.3238 -34.55003 732.36423 -514.22901 0 820100 -514.23024 -514.23024 13.675542 -80.23021 169.52768 -48.270843 -514.23024 0 820200 -514.23048 -514.23048 3.8711756 1.8042844 3.2272378 6.5820046 -514.23048 0 820300 -514.2305 -514.2305 1.5028588 0.78096438 0.937761 2.7898511 -514.2305 0 820400 -514.2305 -514.2305 -0.25514851 -0.30615404 -0.40489737 -0.054394117 -514.2305 0 820500 -514.2305 -514.2305 -0.0015629492 -0.01120247 0.013058376 -0.0065447527 -514.2305 0 820600 -514.2305 -514.2305 -3.9436765e-05 0.00069249095 -0.00037995215 -0.00043084909 -514.2305 0 820645 -514.2305 -514.2305 0.00017449925 0.00019275819 -0.00047993889 0.00081067845 -514.2305 0 Loop time of 1.95952 on 1 procs for 681 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.218931649 -514.230500434 -514.230500434 Force two-norm initial, final = 1.10683 8.62601e-07 Force max component initial, final = 1.02171 6.43548e-07 Final line search alpha, max atom move = 1 6.43548e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.651 | 1.651 | 1.651 | 0.0 | 84.26 Neigh | 0.12884 | 0.12884 | 0.12884 | 0.0 | 6.58 Comm | 0.058572 | 0.058572 | 0.058572 | 0.0 | 2.99 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.05 Other | | 0.1199 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24763 ave 24763 max 24763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24763 Ave neighs/atom = 213.474 Neighbor list builds = 168 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820645 -514.38155 -514.38155 -629.21444 -177.102 -229.67714 -1480.8642 -514.38155 0 820700 -514.39408 -514.39408 84.950686 95.275413 13.712861 145.86378 -514.39408 0 820800 -514.39516 -514.39516 6.2154747 -4.3938205 -5.5350029 28.575248 -514.39516 0 820900 -514.39518 -514.39518 4.2184283 8.5557576 -3.9844947 8.0840221 -514.39518 0 821000 -514.39518 -514.39518 0.0044870516 -0.050311841 0.2333917 -0.1696187 -514.39518 0 821100 -514.39518 -514.39518 -0.031897999 -0.025603944 -0.013242498 -0.056847554 -514.39518 0 821200 -514.39518 -514.39518 0.0036803934 -0.0013432268 0.0023192516 0.010065156 -514.39518 0 821222 -514.39518 -514.39518 0.00094804788 0.0058173823 -0.015653871 0.012680632 -514.39518 0 Loop time of 1.1059 on 1 procs for 577 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.38154856 -514.395184635 -514.395184635 Force two-norm initial, final = 1.25235 1.70755e-05 Force max component initial, final = 1.17452 1.24046e-05 Final line search alpha, max atom move = 1 1.24046e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8565 | 0.8565 | 0.8565 | 0.0 | 77.45 Neigh | 0.15372 | 0.15372 | 0.15372 | 0.0 | 13.90 Comm | 0.034151 | 0.034151 | 0.034151 | 0.0 | 3.09 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.07 Other | | 0.06063 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24787 ave 24787 max 24787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24787 Ave neighs/atom = 213.681 Neighbor list builds = 130 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821222 -514.58109 -514.58109 -630.67942 -78.380624 -208.13956 -1605.5181 -514.58109 0 821300 -514.59473 -514.59473 -16.726932 -25.023985 2.9512311 -28.108042 -514.59473 0 821400 -514.59523 -514.59523 22.455052 40.152072 11.366811 15.846275 -514.59523 0 821500 -514.59524 -514.59524 -2.3167076 -4.0656097 -6.8546512 3.970138 -514.59524 0 821600 -514.59525 -514.59525 1.4717186 3.0055116 -4.4209188 5.8305629 -514.59525 0 821700 -514.59525 -514.59525 -0.85349598 -0.66497441 -0.97674975 -0.91876377 -514.59525 0 821800 -514.59525 -514.59525 -0.002661219 0.0047655342 -0.0077988419 -0.0049503492 -514.59525 0 821821 -514.59525 -514.59525 0.066438825 0.034524652 0.1015553 0.06323652 -514.59525 0 Loop time of 1.61077 on 1 procs for 599 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.581088157 -514.595251413 -514.595251413 Force two-norm initial, final = 1.34574 9.94053e-05 Force max component initial, final = 1.27206 8.03999e-05 Final line search alpha, max atom move = 1 8.03999e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2773 | 1.2773 | 1.2773 | 0.0 | 79.30 Neigh | 0.13778 | 0.13778 | 0.13778 | 0.0 | 8.55 Comm | 0.06107 | 0.06107 | 0.06107 | 0.0 | 3.79 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.05 Other | | 0.1337 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 144 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821821 -514.80892 -514.80892 -594.56091 13.99421 -161.9182 -1635.7587 -514.80892 0 821900 -514.82126 -514.82126 -107.73016 -42.3469 -188.11121 -92.732368 -514.82126 0 822000 -514.82199 -514.82199 -5.1336373 -16.916169 -4.4353649 5.9506218 -514.82199 0 822100 -514.82201 -514.82201 1.0883792 -0.80768174 25.561139 -21.488319 -514.82201 0 822200 -514.82201 -514.82201 1.6125411 -0.55886215 2.8308926 2.565593 -514.82201 0 822300 -514.82201 -514.82201 0.10905377 0.087606288 0.19405264 0.045502378 -514.82201 0 822400 -514.82201 -514.82201 0.25539741 0.40449775 -0.20944722 0.5711417 -514.82201 0 822500 -514.82201 -514.82201 0.088124407 0.24494276 0.0083396112 0.011090847 -514.82201 0 822600 -514.82201 -514.82201 0.00067274614 0.0015939707 -0.0011971518 0.0016214196 -514.82201 0 822700 -514.82201 -514.82201 -8.819255e-06 -6.4234499e-05 -4.8794155e-05 8.6570889e-05 -514.82201 0 822701 -514.82201 -514.82201 -3.0105938e-05 -9.0509573e-05 4.4178057e-05 -4.3986299e-05 -514.82201 0 Loop time of 2.29163 on 1 procs for 880 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.808923779 -514.822010281 -514.822010281 Force two-norm initial, final = 1.36565 9.0003e-08 Force max component initial, final = 1.29479 7.15744e-08 Final line search alpha, max atom move = 1 7.15744e-08 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8826 | 1.8826 | 1.8826 | 0.0 | 82.15 Neigh | 0.16627 | 0.16627 | 0.16627 | 0.0 | 7.26 Comm | 0.064937 | 0.064937 | 0.064937 | 0.0 | 2.83 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.001327 | 0.001327 | 0.001327 | 0.0 | 0.06 Other | | 0.1762 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 119 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822701 -515.05139 -515.05139 -524.27491 81.972326 -87.652184 -1567.1449 -515.05139 0 822800 -515.06207 -515.06207 19.553619 37.441218 21.196756 0.022884561 -515.06207 0 822900 -515.06226 -515.06226 -2.6664578 -0.11904388 1.7350219 -9.6153513 -515.06226 0 823000 -515.06227 -515.06227 -0.20737504 3.2237413 0.43871473 -4.2845811 -515.06227 0 823100 -515.06227 -515.06227 -0.34054205 -1.2103022 -0.96639671 1.1550728 -515.06227 0 823200 -515.06227 -515.06227 0.021911663 0.68922292 -0.72274188 0.099253953 -515.06227 0 823300 -515.06227 -515.06227 0.06897866 -0.1270636 -0.11229306 0.44629264 -515.06227 0 823400 -515.06227 -515.06227 -0.39303837 -0.54232165 -0.21250999 -0.42428348 -515.06227 0 823500 -515.06227 -515.06227 -0.0012266158 -0.020920001 0.011190014 0.0060501397 -515.06227 0 823549 -515.06227 -515.06227 0.00011406453 0.00050539556 -0.00054694718 0.00038374519 -515.06227 0 Loop time of 2.3957 on 1 procs for 848 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.051388731 -515.062268854 -515.062268854 Force two-norm initial, final = 1.30716 6.89513e-07 Force max component initial, final = 1.2395 4.32381e-07 Final line search alpha, max atom move = 1 4.32381e-07 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0033 | 2.0033 | 2.0033 | 0.0 | 83.62 Neigh | 0.12564 | 0.12564 | 0.12564 | 0.0 | 5.24 Comm | 0.081497 | 0.081497 | 0.081497 | 0.0 | 3.40 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.0013368 | 0.0013368 | 0.0013368 | 0.0 | 0.06 Other | | 0.1837 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 126 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823549 -515.29235 -515.29235 -432.28962 106.11956 11.201 -1414.1894 -515.29235 0 823600 -515.30031 -515.30031 60.424915 -89.04953 -54.16568 324.48995 -515.30031 0 823700 -515.30055 -515.30055 1.8434112 18.250041 -26.216457 13.496649 -515.30055 0 823800 -515.30056 -515.30056 1.478219 -1.0026398 5.5797638 -0.14246707 -515.30056 0 823900 -515.30056 -515.30056 1.0628777 0.9244491 1.1790317 1.0851524 -515.30056 0 824000 -515.30056 -515.30056 -0.0095242811 -0.016554962 0.0042797949 -0.016297676 -515.30056 0 824100 -515.30056 -515.30056 3.7214273e-05 -0.0009984205 0.00062933508 0.00048072824 -515.30056 0 824200 -515.30056 -515.30056 6.1400836e-05 2.5916369e-05 6.385128e-05 9.4434861e-05 -515.30056 0 824261 -515.30056 -515.30056 -4.8811772e-07 -5.2532802e-07 -4.6585375e-07 -4.7317139e-07 -515.30056 0 Loop time of 1.97847 on 1 procs for 712 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.292354592 -515.300562981 -515.300562981 Force two-norm initial, final = 1.18135 4.87748e-09 Force max component initial, final = 1.11784 1.07692e-09 Final line search alpha, max atom move = 1 1.07692e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6397 | 1.6397 | 1.6397 | 0.0 | 82.88 Neigh | 0.11418 | 0.11418 | 0.11418 | 0.0 | 5.77 Comm | 0.067581 | 0.067581 | 0.067581 | 0.0 | 3.42 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.05 Other | | 0.1558 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24839 ave 24839 max 24839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24839 Ave neighs/atom = 214.129 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824261 -515.51601 -515.51601 -334.2732 74.961312 124.61199 -1202.3929 -515.51601 0 824300 -515.52125 -515.52125 -69.725625 -126.83094 -22.598088 -59.747847 -515.52125 0 824400 -515.52162 -515.52162 -6.2135993 2.6945879 5.1197371 -26.455123 -515.52162 0 824500 -515.52164 -515.52164 -2.9149984 -0.04170573 -6.4567357 -2.2465539 -515.52164 0 824600 -515.52165 -515.52165 0.043478112 -0.023780395 0.059168813 0.095045918 -515.52165 0 824700 -515.52165 -515.52165 -0.053153942 0.57477222 -0.63584097 -0.09839308 -515.52165 0 824776 -515.52165 -515.52165 -0.010290516 -0.07054314 0.0041579454 0.035513647 -515.52165 0 Loop time of 1.5252 on 1 procs for 515 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.516014241 -515.521646461 -515.521646461 Force two-norm initial, final = 1.01067 7.91918e-05 Force max component initial, final = 0.950006 5.57105e-05 Final line search alpha, max atom move = 1 5.57105e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1067 | 1.1067 | 1.1067 | 0.0 | 72.56 Neigh | 0.19702 | 0.19702 | 0.19702 | 0.0 | 12.92 Comm | 0.057407 | 0.057407 | 0.057407 | 0.0 | 3.76 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.05 Other | | 0.1631 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24840 ave 24840 max 24840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24840 Ave neighs/atom = 214.138 Neighbor list builds = 138 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824776 -515.70909 -515.70909 -243.92698 -10.15732 240.32 -961.94362 -515.70909 0 824800 -515.71234 -515.71234 -165.43571 -273.66715 -100.05845 -122.58152 -515.71234 0 824900 -515.71258 -515.71258 -3.1268529 0.005504076 -2.8669983 -6.5190645 -515.71258 0 825000 -515.71258 -515.71258 -0.013210337 0.3534148 -0.70340873 0.31036292 -515.71258 0 825100 -515.71258 -515.71258 0.039086743 -0.011235513 0.11952999 0.008965748 -515.71258 0 825200 -515.71258 -515.71258 0.0012729172 0.019496927 -0.020487208 0.0048090318 -515.71258 0 825247 -515.71258 -515.71258 -0.00069464613 -0.00077423853 -0.00060575238 -0.00070394748 -515.71258 0 Loop time of 1.31522 on 1 procs for 471 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.70908643 -515.712584771 -515.712584771 Force two-norm initial, final = 0.827543 9.5693e-07 Force max component initial, final = 0.759802 6.11374e-07 Final line search alpha, max atom move = 1 6.11374e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0933 | 1.0933 | 1.0933 | 0.0 | 83.13 Neigh | 0.066484 | 0.066484 | 0.066484 | 0.0 | 5.05 Comm | 0.056859 | 0.056859 | 0.056859 | 0.0 | 4.32 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.05 Other | | 0.09774 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24846 ave 24846 max 24846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24846 Ave neighs/atom = 214.19 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825247 -515.86219 -515.86219 -168.43094 -135.09712 347.4466 -717.64231 -515.86219 0 825300 -515.86408 -515.86408 -42.783195 -76.300744 35.044667 -87.093509 -515.86408 0 825400 -515.86413 -515.86413 -3.7209711 -0.026324289 -7.0737942 -4.0627947 -515.86413 0 825500 -515.86413 -515.86413 0.85284293 -0.24457791 1.0463152 1.7567915 -515.86413 0 825600 -515.86413 -515.86413 -0.93290454 -3.3266628 -0.175242 0.70319121 -515.86413 0 825700 -515.86413 -515.86413 -0.026920076 -0.0086564665 0.0075254011 -0.079629164 -515.86413 0 825800 -515.86413 -515.86413 -0.00029702713 2.3845296e-05 -0.00030549371 -0.00060943297 -515.86413 0 825900 -515.86413 -515.86413 -1.35609e-05 -8.7357992e-06 -1.0737289e-05 -2.1209613e-05 -515.86413 0 826000 -515.86413 -515.86413 2.5944857e-07 3.174988e-07 4.483867e-07 1.2460221e-08 -515.86413 0 826061 -515.86413 -515.86413 -1.2737926e-08 -1.1552407e-08 -1.1331265e-08 -1.5330107e-08 -515.86413 0 Loop time of 2.15167 on 1 procs for 814 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.862193759 -515.864127364 -515.864127364 Force two-norm initial, final = 0.670548 2.23712e-11 Force max component initial, final = 0.56673 1.21081e-11 Final line search alpha, max atom move = 1 1.21081e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8143 | 1.8143 | 1.8143 | 0.0 | 84.32 Neigh | 0.094806 | 0.094806 | 0.094806 | 0.0 | 4.41 Comm | 0.074508 | 0.074508 | 0.074508 | 0.0 | 3.46 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.05 Other | | 0.1668 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24853 ave 24853 max 24853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24853 Ave neighs/atom = 214.25 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 : 826061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826061 -515.97039 -515.97039 -108.31977 -278.20684 438.12477 -484.87724 -515.97039 0 826100 -515.97127 -515.97127 21.68668 21.764768 9.0355083 34.259762 -515.97127 0 826200 -515.97131 -515.97131 4.3729119 7.1483726 2.0128307 3.9575323 -515.97131 0 826300 -515.97131 -515.97131 -0.10033376 -1.5900416 -0.055484919 1.3445252 -515.97131 0 826400 -515.97131 -515.97131 0.29945403 -1.0213367 1.0185013 0.90119753 -515.97131 0 826500 -515.97131 -515.97131 -0.029483859 -0.010316263 -0.024893985 -0.053241328 -515.97131 0 826574 -515.97131 -515.97131 -0.005375189 -0.0037172925 -0.0095360444 -0.0028722302 -515.97131 0 Loop time of 1.38877 on 1 procs for 513 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.970394656 -515.97131231 -515.97131231 Force two-norm initial, final = 0.578318 8.46798e-06 Force max component initial, final = 0.382869 7.52775e-06 Final line search alpha, max atom move = 1 7.52775e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.172 | 1.172 | 1.172 | 0.0 | 84.39 Neigh | 0.07814 | 0.07814 | 0.07814 | 0.0 | 5.63 Comm | 0.020824 | 0.020824 | 0.020824 | 0.0 | 1.50 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.05 Other | | 0.1169 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24890 ave 24890 max 24890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24890 Ave neighs/atom = 214.569 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826574 -516.0331 -516.0331 -60.278206 -415.30391 507.16178 -272.69249 -516.0331 0 826600 -516.03344 -516.03344 -12.232357 -30.362262 -22.592116 16.257307 -516.03344 0 826700 -516.03346 -516.03346 -1.9693654 -1.3516061 1.0610619 -5.6175518 -516.03346 0 826800 -516.03346 -516.03346 0.45211537 -0.043018102 0.94789946 0.45146476 -516.03346 0 826900 -516.03346 -516.03346 0.097194496 0.22228551 0.025987112 0.043310867 -516.03346 0 827000 -516.03346 -516.03346 0.00092243023 -0.0014121784 0.0035441908 0.00063527824 -516.03346 0 827100 -516.03346 -516.03346 -1.9242862e-07 -3.0506961e-07 -9.4362317e-08 -1.7785392e-07 -516.03346 0 827140 -516.03346 -516.03346 9.2638004e-09 1.3631421e-08 1.0360863e-08 3.7991169e-09 -516.03346 0 Loop time of 1.53896 on 1 procs for 566 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.033099938 -516.033462056 -516.033462056 Force two-norm initial, final = 0.566431 1.65199e-11 Force max component initial, final = 0.400438 1.07646e-11 Final line search alpha, max atom move = 1 1.07646e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2981 | 1.2981 | 1.2981 | 0.0 | 84.35 Neigh | 0.033243 | 0.033243 | 0.033243 | 0.0 | 2.16 Comm | 0.083895 | 0.083895 | 0.083895 | 0.0 | 5.45 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.06 Other | | 0.1226 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24906 ave 24906 max 24906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24906 Ave neighs/atom = 214.707 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 : 827140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827140 -516.05358 -516.05358 -20.231489 -524.66967 551.07439 -87.099185 -516.05358 0 827200 -516.05373 -516.05373 -2.4543832 0.14351468 -3.9554591 -3.5512054 -516.05373 0 827300 -516.05373 -516.05373 1.8267497 0.79475732 1.0044387 3.6810529 -516.05373 0 827400 -516.05373 -516.05373 -0.039780297 -0.34971736 0.51103678 -0.28066031 -516.05373 0 827500 -516.05373 -516.05373 0.55164314 0.71084646 0.51418085 0.42990212 -516.05373 0 827600 -516.05373 -516.05373 0.00032036706 0.00016142564 0.0092012456 -0.0084015701 -516.05373 0 827651 -516.05373 -516.05373 -0.00022793236 -0.00034155124 -0.00034875074 6.5049096e-06 -516.05373 0 Loop time of 1.29961 on 1 procs for 511 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.053579723 -516.05372872 -516.05372872 Force two-norm initial, final = 0.605378 6.73151e-07 Force max component initial, final = 0.435095 2.75273e-07 Final line search alpha, max atom move = 1 2.75273e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1456 | 1.1456 | 1.1456 | 0.0 | 88.15 Neigh | 0.0033393 | 0.0033393 | 0.0033393 | 0.0 | 0.26 Comm | 0.034355 | 0.034355 | 0.034355 | 0.0 | 2.64 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.05 Other | | 0.1155 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24929 ave 24929 max 24929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24929 Ave neighs/atom = 214.905 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 : 827651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827651 -516.03818 -516.03818 15.316527 -589.94156 567.83673 68.054415 -516.03818 0 827700 -516.03833 -516.03833 0.18472212 2.4357315 0.010926616 -1.8924918 -516.03833 0 827800 -516.03833 -516.03833 0.07109298 0.15200042 -0.023422333 0.08470085 -516.03833 0 827832 -516.03833 -516.03833 0.010246315 0.014145565 0.0044175703 0.012175809 -516.03833 0 Loop time of 0.482825 on 1 procs for 181 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.038176888 -516.038330171 -516.038330171 Force two-norm initial, final = 0.649125 1.80611e-05 Force max component initial, final = 0.465777 1.11718e-05 Final line search alpha, max atom move = 1 1.11718e-05 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39295 | 0.39295 | 0.39295 | 0.0 | 81.39 Neigh | 0.0049639 | 0.0049639 | 0.0049639 | 0.0 | 1.03 Comm | 0.022997 | 0.022997 | 0.022997 | 0.0 | 4.76 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.05 Other | | 0.06162 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24917 ave 24917 max 24917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24917 Ave neighs/atom = 214.802 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827832 -515.99534 -515.99534 49.230175 -601.45273 557.24777 191.89549 -515.99534 0 827900 -515.9956 -515.9956 4.1424085 0.21930856 -2.9710177 15.178935 -515.9956 0 828000 -515.9956 -515.9956 0.85912732 1.3691737 -1.5977457 2.805954 -515.9956 0 828100 -515.9956 -515.9956 0.11491043 0.020955441 0.25720879 0.066567058 -515.9956 0 828200 -515.9956 -515.9956 0.00028316023 0.00021937804 -0.00016772174 0.00079782439 -515.9956 0 828279 -515.9956 -515.9956 -2.3314731e-05 -2.6094014e-05 -2.1972287e-05 -2.1877892e-05 -515.9956 0 Loop time of 1.19859 on 1 procs for 447 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.995337488 -515.995599635 -515.995599635 Force two-norm initial, final = 0.667242 6.87761e-08 Force max component initial, final = 0.474869 2.0609e-08 Final line search alpha, max atom move = 1 2.0609e-08 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0521 | 1.0521 | 1.0521 | 0.0 | 87.78 Neigh | 0.011823 | 0.011823 | 0.011823 | 0.0 | 0.99 Comm | 0.017572 | 0.017572 | 0.017572 | 0.0 | 1.47 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.05 Other | | 0.1164 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24925 ave 24925 max 24925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24925 Ave neighs/atom = 214.871 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 : 828279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828279 -515.93459 -515.93459 83.819506 -556.33187 520.81277 286.97762 -515.93459 0 828300 -515.93495 -515.93495 12.387176 45.994695 -30.705655 21.872487 -515.93495 0 828400 -515.93498 -515.93498 0.051029055 -0.15840261 0.28970699 0.021782794 -515.93498 0 828500 -515.93498 -515.93498 -0.034860062 -0.28101743 -0.021023758 0.197461 -515.93498 0 828600 -515.93498 -515.93498 0.0058480768 0.033287638 -0.023953243 0.0082098347 -515.93498 0 828687 -515.93498 -515.93498 -0.00018751278 0.002288414 0.00049014385 -0.0033410962 -515.93498 0 Loop time of 1.03461 on 1 procs for 408 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.934589481 -515.934979971 -515.934979971 Force two-norm initial, final = 0.648008 3.23148e-06 Force max component initial, final = 0.439257 2.63787e-06 Final line search alpha, max atom move = 1 2.63787e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91554 | 0.91554 | 0.91554 | 0.0 | 88.49 Neigh | 0.026237 | 0.026237 | 0.026237 | 0.0 | 2.54 Comm | 0.032083 | 0.032083 | 0.032083 | 0.0 | 3.10 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.06 Other | | 0.06005 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24914 ave 24914 max 24914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24914 Ave neighs/atom = 214.776 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 : 828687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828687 -515.86559 -515.86559 120.29053 -458.33956 461.5405 357.67066 -515.86559 0 828700 -515.866 -515.866 101.42322 200.32583 53.390725 50.553108 -515.866 0 828800 -515.86607 -515.86607 0.54957593 6.3642718 -5.3039503 0.5884062 -515.86607 0 828900 -515.86607 -515.86607 1.4982135 -0.19342177 3.5949049 1.0931575 -515.86607 0 829000 -515.86608 -515.86608 0.29055049 -0.47971434 0.12102918 1.2303366 -515.86608 0 829100 -515.86608 -515.86608 0.1264308 0.05504756 0.27538637 0.04885847 -515.86608 0 829200 -515.86608 -515.86608 0.0036974437 0.0044836254 0.0067101392 -0.00010143355 -515.86608 0 829300 -515.86608 -515.86608 3.4086929e-05 5.8848581e-05 -2.1464519e-05 6.4876725e-05 -515.86608 0 829351 -515.86608 -515.86608 -7.8512123e-05 -1.1165874e-05 -9.6082432e-05 -0.00012828806 -515.86608 0 Loop time of 1.71202 on 1 procs for 664 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.865589151 -515.866075876 -515.866075876 Force two-norm initial, final = 0.593709 1.45281e-07 Force max component initial, final = 0.364432 1.01291e-07 Final line search alpha, max atom move = 1 1.01291e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4009 | 1.4009 | 1.4009 | 0.0 | 81.83 Neigh | 0.074358 | 0.074358 | 0.074358 | 0.0 | 4.34 Comm | 0.058753 | 0.058753 | 0.058753 | 0.0 | 3.43 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.05 Other | | 0.1769 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24912 ave 24912 max 24912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24912 Ave neighs/atom = 214.759 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829351 -515.79723 -515.79723 153.83511 -322.58928 383.53182 400.56279 -515.79723 0 829400 -515.79773 -515.79773 10.588019 12.975491 6.4985725 12.289994 -515.79773 0 829500 -515.79775 -515.79775 0.0062511052 0.33519936 -0.10987676 -0.20656928 -515.79775 0 829600 -515.79775 -515.79775 -0.011454575 0.16455737 -0.16464116 -0.034279935 -515.79775 0 829700 -515.79775 -515.79775 0.086088344 -0.23656511 0.11482316 0.38000698 -515.79775 0 829800 -515.79775 -515.79775 0.00062119936 0.00032504732 0.0023631234 -0.00082457268 -515.79775 0 829838 -515.79775 -515.79775 0.0018637029 0.0017943721 0.0020597399 0.0017369966 -515.79775 0 Loop time of 1.25494 on 1 procs for 487 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.797228818 -515.797747253 -515.797747253 Force two-norm initial, final = 0.515933 2.95694e-06 Force max component initial, final = 0.316307 1.62645e-06 Final line search alpha, max atom move = 1 1.62645e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0626 | 1.0626 | 1.0626 | 0.0 | 84.67 Neigh | 0.022894 | 0.022894 | 0.022894 | 0.0 | 1.82 Comm | 0.019072 | 0.019072 | 0.019072 | 0.0 | 1.52 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.06 Other | | 0.1494 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24920 ave 24920 max 24920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24920 Ave neighs/atom = 214.828 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 : 829838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829838 -515.73682 -515.73682 172.54852 -180.62261 291.01808 407.25011 -515.73682 0 829900 -515.73728 -515.73728 -1.8916722 -2.3466839 0.91881225 -4.2471449 -515.73728 0 830000 -515.73729 -515.73729 -3.474973 -2.0635342 -4.6634356 -3.6979492 -515.73729 0 830100 -515.73729 -515.73729 -0.56254884 -1.9647876 -0.38427049 0.66141155 -515.73729 0 830200 -515.73729 -515.73729 -1.5242891 -1.3311385 1.5671941 -4.808923 -515.73729 0 830300 -515.73729 -515.73729 -0.041355779 -0.028567038 -0.0069506163 -0.088549685 -515.73729 0 830378 -515.73729 -515.73729 -0.050386914 -0.0046919248 -0.17645256 0.029983743 -515.73729 0 Loop time of 1.44978 on 1 procs for 540 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.736823882 -515.73729051 -515.73729051 Force two-norm initial, final = 0.429714 0.000151845 Force max component initial, final = 0.32162 0.000139357 Final line search alpha, max atom move = 1 0.000139357 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.257 | 1.257 | 1.257 | 0.0 | 86.70 Neigh | 0.051026 | 0.051026 | 0.051026 | 0.0 | 3.52 Comm | 0.04915 | 0.04915 | 0.04915 | 0.0 | 3.39 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.05 Other | | 0.09174 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24920 ave 24920 max 24920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24920 Ave neighs/atom = 214.828 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830378 -515.68982 -515.68982 159.43298 -80.907377 186.58316 372.62316 -515.68982 0 830400 -515.69009 -515.69009 -5.5814705 -16.856756 -18.083424 18.195768 -515.69009 0 830500 -515.69015 -515.69015 -0.33467651 -0.97396538 -1.2961444 1.2660803 -515.69015 0 830600 -515.69015 -515.69015 -0.060282694 -0.022006764 -0.10945332 -0.049388002 -515.69015 0 830700 -515.69015 -515.69015 -0.0055691229 -0.0071973897 -0.0056156585 -0.0038943204 -515.69015 0 830800 -515.69015 -515.69015 -2.2183525e-08 2.4198346e-06 5.1659959e-07 -3.0029848e-06 -515.69015 0 830900 -515.69015 -515.69015 5.6712483e-08 2.8000878e-08 3.7515267e-08 1.046213e-07 -515.69015 0 830935 -515.69015 -515.69015 2.1967919e-09 7.261105e-09 -1.3926967e-09 7.2196727e-10 -515.69015 0 Loop time of 1.49107 on 1 procs for 557 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.689818139 -515.690152891 -515.690152891 Force two-norm initial, final = 0.342686 7.52265e-12 Force max component initial, final = 0.294307 5.73585e-12 Final line search alpha, max atom move = 1 5.73585e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2837 | 1.2837 | 1.2837 | 0.0 | 86.09 Neigh | 0.020795 | 0.020795 | 0.020795 | 0.0 | 1.39 Comm | 0.022971 | 0.022971 | 0.022971 | 0.0 | 1.54 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.05 Other | | 0.1626 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 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 : 830935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830935 -515.65981 -515.65981 116.47111 -29.423757 75.587439 303.24965 -515.65981 0 831000 -515.65998 -515.65998 -17.282687 -8.381711 -26.389188 -17.077163 -515.65998 0 831100 -515.65998 -515.65998 1.9244462 0.81481937 0.79377154 4.1647477 -515.65998 0 831200 -515.65998 -515.65998 -0.072779814 0.77219478 -0.3978191 -0.59271512 -515.65998 0 831300 -515.65998 -515.65998 -0.93633045 -0.6763457 -0.9163978 -1.2162479 -515.65998 0 831400 -515.65998 -515.65998 -6.8701522e-05 0.00034916463 0.00028853303 -0.00084380223 -515.65998 0 831500 -515.65998 -515.65998 -1.4931635e-05 6.8263538e-06 -7.0340839e-05 1.8719582e-05 -515.65998 0 831600 -515.65998 -515.65998 8.1092598e-08 8.3561185e-08 8.4800614e-08 7.4915995e-08 -515.65998 0 831638 -515.65998 -515.65998 -3.2534537e-09 -1.6192927e-08 -2.9876169e-08 3.6308735e-08 -515.65998 0 Loop time of 1.83074 on 1 procs for 703 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.659806887 -515.659982833 -515.659982833 Force two-norm initial, final = 0.251872 4.23109e-11 Force max component initial, final = 0.23954 2.86798e-11 Final line search alpha, max atom move = 1 2.86798e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5752 | 1.5752 | 1.5752 | 0.0 | 86.04 Neigh | 0.038683 | 0.038683 | 0.038683 | 0.0 | 2.11 Comm | 0.043071 | 0.043071 | 0.043071 | 0.0 | 2.35 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.06 Other | | 0.1723 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24903 ave 24903 max 24903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24903 Ave neighs/atom = 214.681 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 : 831638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831638 -515.64842 -515.64842 55.827451 -4.7132075 -37.00741 209.20297 -515.64842 0 831700 -515.64848 -515.64848 -1.4923256 -11.290264 -4.6817461 11.495033 -515.64848 0 831800 -515.64848 -515.64848 3.6839332 3.6505055 6.0172436 1.3840505 -515.64848 0 831900 -515.64848 -515.64848 -0.9453215 1.5653176 -2.4525234 -1.9487587 -515.64848 0 832000 -515.64848 -515.64848 0.038929494 0.18531324 0.34363438 -0.41215914 -515.64848 0 832100 -515.64848 -515.64848 -0.0017958464 -0.00027013116 0.0019273438 -0.0070447518 -515.64848 0 832200 -515.64848 -515.64848 -1.7536621e-05 -8.7529032e-05 0.00011797479 -8.3055624e-05 -515.64848 0 832300 -515.64848 -515.64848 1.2465973e-06 3.3342798e-06 3.9517039e-06 -3.546192e-06 -515.64848 0 832382 -515.64848 -515.64848 -2.7870074e-07 -3.1508062e-07 -3.352456e-07 -1.85776e-07 -515.64848 0 Loop time of 2.02194 on 1 procs for 744 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.64842102 -515.648482765 -515.648482765 Force two-norm initial, final = 0.169092 3.93062e-10 Force max component initial, final = 0.165265 2.64856e-10 Final line search alpha, max atom move = 1 2.64856e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7426 | 1.7426 | 1.7426 | 0.0 | 86.19 Neigh | 0.012237 | 0.012237 | 0.012237 | 0.0 | 0.61 Comm | 0.075988 | 0.075988 | 0.075988 | 0.0 | 3.76 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0048919 | 0.0048919 | 0.0048919 | 0.0 | 0.24 Other | | 0.1859 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24887 ave 24887 max 24887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24887 Ave neighs/atom = 214.543 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 : 832382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832382 -515.65541 -515.65541 -10.275663 17.038029 -146.86332 98.998306 -515.65541 0 832400 -515.65544 -515.65544 2.3274505 6.4148641 4.982406 -4.4149187 -515.65544 0 832500 -515.65545 -515.65545 -2.0903718 -2.878757 -1.2438189 -2.1485394 -515.65545 0 832600 -515.65545 -515.65545 0.0023276197 -0.0073479112 -0.029479227 0.043809997 -515.65545 0 832700 -515.65545 -515.65545 0.00013202308 -7.9275546e-05 -0.00016523576 0.00064058053 -515.65545 0 832800 -515.65545 -515.65545 -4.4069186e-07 -7.1123458e-07 -1.7583481e-07 -4.3500619e-07 -515.65545 0 832835 -515.65545 -515.65545 6.4225649e-08 4.7019891e-07 -1.4948198e-06 1.2172979e-06 -515.65545 0 Loop time of 0.89887 on 1 procs for 453 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.6554091 -515.655447062 -515.655447062 Force two-norm initial, final = 0.144179 1.58097e-09 Force max component initial, final = 0.116023 1.18098e-09 Final line search alpha, max atom move = 1 1.18098e-09 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79308 | 0.79308 | 0.79308 | 0.0 | 88.23 Neigh | 0.021889 | 0.021889 | 0.021889 | 0.0 | 2.44 Comm | 0.020117 | 0.020117 | 0.020117 | 0.0 | 2.24 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.06 Other | | 0.06309 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 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 : 832835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832835 -515.67888 -515.67888 -65.577364 65.583797 -249.92325 -12.392639 -515.67888 0 832900 -515.67899 -515.67899 0.62688849 0.85259706 0.79703706 0.23103137 -515.67899 0 833000 -515.67899 -515.67899 0.14030309 0.28063177 0.4082923 -0.2680148 -515.67899 0 833100 -515.67899 -515.67899 0.11278096 -0.15299692 0.23557873 0.25576105 -515.67899 0 833145 -515.67899 -515.67899 -0.043932201 0.029603655 0.013183547 -0.17458381 -515.67899 0 Loop time of 0.440312 on 1 procs for 310 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.678884947 -515.678989743 -515.678989743 Force two-norm initial, final = 0.212216 0.000142798 Force max component initial, final = 0.19744 0.000137915 Final line search alpha, max atom move = 1 0.000137915 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37911 | 0.37911 | 0.37911 | 0.0 | 86.10 Neigh | 0.0018897 | 0.0018897 | 0.0018897 | 0.0 | 0.43 Comm | 0.021939 | 0.021939 | 0.021939 | 0.0 | 4.98 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.11 Other | | 0.03683 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833145 -515.71557 -515.71557 -93.939976 165.09322 -342.1235 -104.78965 -515.71557 0 833200 -515.71579 -515.71579 -0.41530356 -0.13997691 0.09908579 -1.2050196 -515.71579 0 833300 -515.71579 -515.71579 0.14577202 -0.0079773999 0.051483945 0.39380951 -515.71579 0 833341 -515.71579 -515.71579 0.018443208 0.025017244 0.012130221 0.01818216 -515.71579 0 Loop time of 0.471878 on 1 procs for 196 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.715573795 -515.715786878 -515.715786878 Force two-norm initial, final = 0.320296 2.96556e-05 Force max component initial, final = 0.270266 1.97597e-05 Final line search alpha, max atom move = 1 1.97597e-05 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39777 | 0.39777 | 0.39777 | 0.0 | 84.29 Neigh | 0.0032227 | 0.0032227 | 0.0032227 | 0.0 | 0.68 Comm | 0.0076494 | 0.0076494 | 0.0076494 | 0.0 | 1.62 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.07 Other | | 0.06278 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24924 ave 24924 max 24924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24924 Ave neighs/atom = 214.862 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833341 -515.7607 -515.7607 -99.645836 290.02992 -421.98156 -166.98587 -515.7607 0 833400 -515.761 -515.761 -1.5687742 -5.8803813 -2.914118 4.0881766 -515.761 0 833500 -515.761 -515.761 -0.28743803 -0.25359723 -0.37893605 -0.22978083 -515.761 0 833600 -515.761 -515.761 -5.9176392e-05 0.00034643894 0.0016961497 -0.0022201178 -515.761 0 833700 -515.761 -515.761 -1.3324499e-06 7.4421544e-05 -8.9408194e-06 -6.9478074e-05 -515.761 0 833742 -515.761 -515.761 6.827592e-06 2.2377062e-06 3.4471866e-06 1.4797883e-05 -515.761 0 Loop time of 0.985942 on 1 procs for 401 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.760695017 -515.760998612 -515.760998612 Force two-norm initial, final = 0.433563 1.2227e-08 Force max component initial, final = 0.333329 1.16889e-08 Final line search alpha, max atom move = 1 1.16889e-08 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86421 | 0.86421 | 0.86421 | 0.0 | 87.65 Neigh | 0.024172 | 0.024172 | 0.024172 | 0.0 | 2.45 Comm | 0.026974 | 0.026974 | 0.026974 | 0.0 | 2.74 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.05 Other | | 0.06992 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24933 ave 24933 max 24933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24933 Ave neighs/atom = 214.94 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 : 833742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833742 -515.80764 -515.80764 -90.895587 406.8842 -487.17759 -192.39338 -515.80764 0 833800 -515.80796 -515.80796 -7.5051027 -7.9153754 -11.639152 -2.960781 -515.80796 0 833900 -515.80797 -515.80797 -2.3246569 -0.55687384 -5.6028359 -0.81426101 -515.80797 0 834000 -515.80797 -515.80797 -0.11851059 -0.10325404 -0.11063547 -0.14164225 -515.80797 0 834100 -515.80797 -515.80797 -0.035209324 0.013008531 0.08458045 -0.20321695 -515.80797 0 834200 -515.80797 -515.80797 1.3433664e-05 4.2535144e-05 -8.6091632e-05 8.385748e-05 -515.80797 0 834300 -515.80797 -515.80797 6.7188224e-09 7.5602422e-08 2.3719931e-07 -2.9264527e-07 -515.80797 0 834383 -515.80797 -515.80797 1.0981031e-08 1.2668659e-08 9.7531591e-09 1.0521275e-08 -515.80797 0 Loop time of 1.57635 on 1 procs for 641 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.807635417 -515.807967449 -515.807967449 Force two-norm initial, final = 0.53006 1.90627e-11 Force max component initial, final = 0.384799 1.00036e-11 Final line search alpha, max atom move = 1 1.00036e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4311 | 1.4311 | 1.4311 | 0.0 | 90.79 Neigh | 0.024766 | 0.024766 | 0.024766 | 0.0 | 1.57 Comm | 0.023644 | 0.023644 | 0.023644 | 0.0 | 1.50 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.06 Other | | 0.09573 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24921 ave 24921 max 24921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24921 Ave neighs/atom = 214.836 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834383 -515.8482 -515.8482 -69.093466 500.11052 -533.58801 -173.80291 -515.8482 0 834400 -515.84846 -515.84846 5.2452811 3.5523924 5.0010571 7.1823938 -515.84846 0 834500 -515.84848 -515.84848 -1.460966 -1.5020969 -0.20502722 -2.6757739 -515.84848 0 834600 -515.84848 -515.84848 -3.3309607 -5.1793616 -3.7822864 -1.0312342 -515.84848 0 834700 -515.84848 -515.84848 -1.1873305 -1.6223515 -1.3810126 -0.55862748 -515.84848 0 834800 -515.84848 -515.84848 0.3560721 0.99197285 0.4252999 -0.34905646 -515.84848 0 834900 -515.84848 -515.84848 -0.12087036 -0.17064399 -0.60633877 0.41437168 -515.84848 0 835000 -515.84848 -515.84848 -0.7181929 -0.65508543 -0.87168131 -0.62781196 -515.84848 0 835100 -515.84848 -515.84848 -0.22985046 -0.37393166 -0.013467573 -0.30215214 -515.84848 0 835200 -515.84848 -515.84848 0.00011702728 0.002137531 -0.0014621764 -0.00032427277 -515.84848 0 835300 -515.84848 -515.84848 1.4895155e-05 -6.6929177e-05 0.00011346725 -1.8526059e-06 -515.84848 0 835400 -515.84848 -515.84848 2.4026942e-07 5.480879e-07 -1.9036678e-06 2.0763882e-06 -515.84848 0 835477 -515.84848 -515.84848 -3.2250956e-09 -1.810911e-08 4.487777e-09 3.9460462e-09 -515.84848 0 Loop time of 2.84585 on 1 procs for 1094 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.848198743 -515.848481631 -515.848481631 Force two-norm initial, final = 0.597325 1.98436e-11 Force max component initial, final = 0.421426 1.4298e-11 Final line search alpha, max atom move = 1 1.4298e-11 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5141 | 2.5141 | 2.5141 | 0.0 | 88.34 Neigh | 0.026903 | 0.026903 | 0.026903 | 0.0 | 0.95 Comm | 0.082519 | 0.082519 | 0.082519 | 0.0 | 2.90 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.01 Modify | 0.0014815 | 0.0014815 | 0.0014815 | 0.0 | 0.05 Other | | 0.2205 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24909 ave 24909 max 24909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24909 Ave neighs/atom = 214.733 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 : 835477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835477 -515.87329 -515.87329 -36.945797 555.66747 -557.29422 -109.21065 -515.87329 0 835500 -515.87347 -515.87347 22.478479 22.363769 37.225085 7.8465837 -515.87347 0 835600 -515.87348 -515.87348 -0.63713142 -1.8273739 0.89683223 -0.9808526 -515.87348 0 835700 -515.87348 -515.87348 -0.51648761 -1.5748191 -0.95679151 0.98214777 -515.87348 0 835800 -515.87348 -515.87348 -0.20303433 0.24021854 -0.82627632 -0.023045206 -515.87348 0 835884 -515.87348 -515.87348 -0.0029498113 0.0018083985 0.013891056 -0.024548888 -515.87348 0 Loop time of 0.530151 on 1 procs for 407 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.87328973 -515.873478128 -515.873478128 Force two-norm initial, final = 0.628712 2.54278e-05 Force max component initial, final = 0.440124 1.93878e-05 Final line search alpha, max atom move = 1 1.93878e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4564 | 0.4564 | 0.4564 | 0.0 | 86.09 Neigh | 0.0092773 | 0.0092773 | 0.0092773 | 0.0 | 1.75 Comm | 0.016253 | 0.016253 | 0.016253 | 0.0 | 3.07 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.11 Other | | 0.04753 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 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 : 835884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835884 -515.87387 -515.87387 1.9738729 563.00657 -555.32802 -1.7569322 -515.87387 0 835900 -515.87399 -515.87399 2.8879609 -5.1023655 11.35082 2.4154278 -515.87399 0 836000 -515.87399 -515.87399 -1.2441526 -1.5410621 -1.1310071 -1.0603885 -515.87399 0 836100 -515.87399 -515.87399 -0.0054858334 0.10758258 -0.024400754 -0.099639328 -515.87399 0 836200 -515.87399 -515.87399 0.00023285813 0.00037601377 0.00018896077 0.00013359985 -515.87399 0 836300 -515.87399 -515.87399 -7.9174872e-07 4.700222e-07 -3.2498246e-06 4.0455629e-07 -515.87399 0 836333 -515.87399 -515.87399 -3.0769468e-08 -5.5900518e-08 -5.8972198e-09 -3.0510666e-08 -515.87399 0 Loop time of 1.04324 on 1 procs for 449 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.873866211 -515.8739945 -515.8739945 Force two-norm initial, final = 0.624627 5.50722e-11 Force max component initial, final = 0.444622 4.41338e-11 Final line search alpha, max atom move = 1 4.41338e-11 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92399 | 0.92399 | 0.92399 | 0.0 | 88.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016212 | 0.016212 | 0.016212 | 0.0 | 1.55 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.06 Other | | 0.1023 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24902 ave 24902 max 24902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24902 Ave neighs/atom = 214.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836333 -515.84204 -515.84204 44.275253 518.11892 -526.49407 141.2009 -515.84204 0 836400 -515.84226 -515.84226 -1.1503952 -1.5173979 0.055804903 -1.9895925 -515.84226 0 836500 -515.84226 -515.84226 -0.69401826 -1.3267799 -0.37891432 -0.37636052 -515.84226 0 836600 -515.84226 -515.84226 -0.43500035 -1.3240514 -0.033923873 0.052974221 -515.84226 0 836700 -515.84226 -515.84226 -1.1055864 -1.4422137 -0.51735763 -1.3571879 -515.84226 0 836800 -515.84226 -515.84226 -0.0078270952 -0.032914864 0.034074534 -0.024640956 -515.84226 0 836900 -515.84226 -515.84226 -0.002298856 -0.0029108608 0.00023446069 -0.0042201678 -515.84226 0 836984 -515.84226 -515.84226 -3.0335076e-05 -6.3045864e-05 -0.00015420811 0.00012624875 -515.84226 0 Loop time of 1.23035 on 1 procs for 651 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.84204346 -515.842257341 -515.842257341 Force two-norm initial, final = 0.596044 1.67228e-07 Force max component initial, final = 0.415787 1.21819e-07 Final line search alpha, max atom move = 1 1.21819e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0592 | 1.0592 | 1.0592 | 0.0 | 86.09 Neigh | 0.022855 | 0.022855 | 0.022855 | 0.0 | 1.86 Comm | 0.023272 | 0.023272 | 0.023272 | 0.0 | 1.89 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.06 Other | | 0.1241 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 836984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836984 -515.77219 -515.77219 87.580794 425.28246 -471.73877 309.19869 -515.77219 0 837000 -515.77269 -515.77269 -9.6896654 16.30161 -8.5653657 -36.80524 -515.77269 0 837100 -515.77275 -515.77275 9.2983153 2.6196541 5.0180745 20.257217 -515.77275 0 837200 -515.77275 -515.77275 -1.6198543 -0.41079388 -3.5325852 -0.91618365 -515.77275 0 837300 -515.77276 -515.77276 -0.38932251 -0.30471282 -1.9999057 1.1366509 -515.77276 0 837400 -515.77276 -515.77276 0.013852002 0.6672142 0.13452986 -0.76018805 -515.77276 0 837500 -515.77276 -515.77276 -0.0015947776 -0.0016667766 -0.0015916999 -0.0015258562 -515.77276 0 837600 -515.77276 -515.77276 -4.0285183e-05 -0.00025314446 9.4402694e-05 3.7886214e-05 -515.77276 0 837700 -515.77276 -515.77276 -9.8098532e-08 1.9932514e-06 -2.439099e-06 1.5155208e-07 -515.77276 0 837767 -515.77276 -515.77276 -1.0873502e-08 -1.2824636e-09 -5.1188391e-10 -3.0826158e-08 -515.77276 0 Loop time of 1.68023 on 1 procs for 783 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.772193256 -515.772755161 -515.772755161 Force two-norm initial, final = 0.567637 2.71754e-11 Force max component initial, final = 0.372559 2.43439e-11 Final line search alpha, max atom move = 1 2.43439e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4199 | 1.4199 | 1.4199 | 0.0 | 84.50 Neigh | 0.033077 | 0.033077 | 0.033077 | 0.0 | 1.97 Comm | 0.050532 | 0.050532 | 0.050532 | 0.0 | 3.01 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.06 Other | | 0.1755 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837767 -515.66186 -515.66186 131.04719 297.03406 -394.5064 490.61391 -515.66186 0 837800 -515.66301 -515.66301 -22.506547 -44.387601 -8.2239003 -14.908139 -515.66301 0 837900 -515.66313 -515.66313 1.0545447 -1.6763921 1.2147469 3.6252792 -515.66313 0 838000 -515.66313 -515.66313 0.13814069 1.2803667 -0.90952819 0.043583553 -515.66313 0 838100 -515.66313 -515.66313 0.016367108 0.21651937 0.31681897 -0.48423702 -515.66313 0 838200 -515.66313 -515.66313 -0.0094423198 -0.011985877 -0.01020425 -0.0061368326 -515.66313 0 838212 -515.66313 -515.66313 -0.0017717909 -0.0033566461 -0.0005074779 -0.0014512486 -515.66313 0 Loop time of 0.628638 on 1 procs for 445 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.661864969 -515.663130546 -515.663130546 Force two-norm initial, final = 0.573655 2.92286e-06 Force max component initial, final = 0.387497 2.65125e-06 Final line search alpha, max atom move = 1 2.65125e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53469 | 0.53469 | 0.53469 | 0.0 | 85.06 Neigh | 0.032938 | 0.032938 | 0.032938 | 0.0 | 5.24 Comm | 0.016023 | 0.016023 | 0.016023 | 0.0 | 2.55 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.07 Other | | 0.04438 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838212 -515.51238 -515.51238 175.55143 152.58953 -300.45337 674.51814 -515.51238 0 838300 -515.51474 -515.51474 -3.9896079 -4.3435216 0.34158788 -7.9668901 -515.51474 0 838400 -515.51475 -515.51475 1.2610038 1.1498476 1.6862797 0.94688399 -515.51475 0 838500 -515.51475 -515.51475 -0.58327526 -0.90468179 0.19212594 -1.0372699 -515.51475 0 838600 -515.51475 -515.51475 -0.0079572605 -0.018018438 0.016284092 -0.022137435 -515.51475 0 838700 -515.51475 -515.51475 -0.00077882173 0.0016478811 -0.002152761 -0.0018315853 -515.51475 0 838800 -515.51475 -515.51475 -2.5141141e-05 -3.8783555e-05 -4.9223882e-05 1.2584014e-05 -515.51475 0 838879 -515.51475 -515.51475 5.489042e-09 6.7684732e-09 -1.0819099e-09 1.0780563e-08 -515.51475 0 Loop time of 1.49685 on 1 procs for 667 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.512378437 -515.514749013 -515.514749013 Force two-norm initial, final = 0.636131 2.63594e-11 Force max component initial, final = 0.532817 8.51492e-12 Final line search alpha, max atom move = 1 8.51492e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2803 | 1.2803 | 1.2803 | 0.0 | 85.53 Neigh | 0.059091 | 0.059091 | 0.059091 | 0.0 | 3.95 Comm | 0.057917 | 0.057917 | 0.057917 | 0.0 | 3.87 Output | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.08 Modify | 0.0027421 | 0.0027421 | 0.0027421 | 0.0 | 0.18 Other | | 0.09559 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 838879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838879 -515.329 -515.329 223.79055 15.314633 -196.87643 852.93345 -515.329 0 838900 -515.33239 -515.33239 -51.065929 -78.973359 -76.567006 2.3425786 -515.33239 0 839000 -515.33285 -515.33285 14.798224 10.513023 16.325511 17.556139 -515.33285 0 839100 -515.33286 -515.33286 -0.19584184 3.3901593 -5.5476513 1.5699665 -515.33286 0 839200 -515.33286 -515.33286 1.8917546 3.4323888 0.31876681 1.9241082 -515.33286 0 839300 -515.33286 -515.33286 -0.11231603 -0.12356373 -0.089687049 -0.1236973 -515.33286 0 839307 -515.33286 -515.33286 0.14193208 -0.005313377 0.25386269 0.17724692 -515.33286 0 Loop time of 0.55975 on 1 procs for 428 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 = -515.328995027 -515.332861601 -515.332861601 Force two-norm initial, final = 0.746281 0.000246439 Force max component initial, final = 0.673878 0.000200625 Final line search alpha, max atom move = 1 0.000200625 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44253 | 0.44253 | 0.44253 | 0.0 | 79.06 Neigh | 0.054752 | 0.054752 | 0.054752 | 0.0 | 9.78 Comm | 0.017932 | 0.017932 | 0.017932 | 0.0 | 3.20 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.08 Other | | 0.04396 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24864 ave 24864 max 24864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24864 Ave neighs/atom = 214.345 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839307 -515.12067 -515.12067 280.90292 -89.694735 -91.400304 1023.8038 -515.12067 0 839400 -515.12636 -515.12636 -11.792587 -8.9516567 4.0789167 -30.505022 -515.12636 0 839500 -515.12638 -515.12638 -1.0907643 -0.81120622 -1.4634843 -0.99760244 -515.12638 0 839600 -515.12638 -515.12638 -0.74046859 -0.93087679 -0.18216165 -1.1083673 -515.12638 0 839700 -515.12638 -515.12638 0.36282817 1.6462766 -1.8986127 1.3408206 -515.12638 0 839800 -515.12638 -515.12638 -0.078102765 -0.062381313 -0.3132925 0.14136552 -515.12638 0 839900 -515.12638 -515.12638 -0.031755776 0.1241937 -0.10284983 -0.1166112 -515.12638 0 840000 -515.12638 -515.12638 -0.0047330883 -0.074945525 0.018823179 0.04192308 -515.12638 0 840100 -515.12638 -515.12638 -0.0003586986 -0.0080549136 0.012211904 -0.0052330861 -515.12638 0 840183 -515.12638 -515.12638 4.1799426e-06 2.9946574e-06 4.7260372e-06 4.8191331e-06 -515.12638 0 Loop time of 2.03137 on 1 procs for 876 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.120670444 -515.126380442 -515.126380442 Force two-norm initial, final = 0.879773 9.61102e-09 Force max component initial, final = 0.80909 3.80807e-09 Final line search alpha, max atom move = 1 3.80807e-09 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6672 | 1.6672 | 1.6672 | 0.0 | 82.07 Neigh | 0.033455 | 0.033455 | 0.033455 | 0.0 | 1.65 Comm | 0.090719 | 0.090719 | 0.090719 | 0.0 | 4.47 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.05 Other | | 0.2388 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840183 -514.89952 -514.89952 351.91182 -139.46624 7.311738 1187.89 -514.89952 0 840200 -514.90587 -514.90587 384.18917 292.14065 135.05935 725.36752 -514.90587 0 840300 -514.90734 -514.90734 12.026098 64.60229 34.143789 -62.667785 -514.90734 0 840400 -514.90735 -514.90735 -3.175747 -7.3823174 1.6262078 -3.7711315 -514.90735 0 840500 -514.90735 -514.90735 0.053274968 0.09816198 0.24296681 -0.18130389 -514.90735 0 840600 -514.90735 -514.90735 -0.030785582 0.37728099 -0.068304521 -0.40133322 -514.90735 0 840700 -514.90735 -514.90735 -0.0004371148 0.00021527255 -0.001083986 -0.00044263092 -514.90735 0 840755 -514.90735 -514.90735 0.003977089 0.0024066643 0.004534843 0.0049897598 -514.90735 0 Loop time of 0.831915 on 1 procs for 572 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.899518478 -514.907350814 -514.907350814 Force two-norm initial, final = 1.0156 5.67074e-06 Force max component initial, final = 0.939102 3.94445e-06 Final line search alpha, max atom move = 1 3.94445e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64857 | 0.64857 | 0.64857 | 0.0 | 77.96 Neigh | 0.078881 | 0.078881 | 0.078881 | 0.0 | 9.48 Comm | 0.022809 | 0.022809 | 0.022809 | 0.0 | 2.74 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.08 Other | | 0.08085 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24803 ave 24803 max 24803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24803 Ave neighs/atom = 213.819 Neighbor list builds = 105 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840755 -514.6798 -514.6798 428.03582 -129.02724 89.755573 1323.3791 -514.6798 0 840800 -514.68917 -514.68917 -24.248025 -28.366787 -33.637575 -10.739715 -514.68917 0 840900 -514.68973 -514.68973 -3.7319284 -0.7284708 3.1031858 -13.5705 -514.68973 0 841000 -514.68973 -514.68973 0.072821551 0.29108975 -0.090803476 0.018178377 -514.68973 0 841100 -514.68973 -514.68973 -0.066820257 -0.69507117 0.624398 -0.12978761 -514.68973 0 841200 -514.68973 -514.68973 -0.054267948 -0.086443687 -0.034961131 -0.041399026 -514.68973 0 841300 -514.68973 -514.68973 -0.00014343752 -0.00053001824 -0.00090005141 0.00099975711 -514.68973 0 841313 -514.68973 -514.68973 4.1397042e-06 3.301407e-05 9.3973662e-06 -2.9992323e-05 -514.68973 0 Loop time of 0.760839 on 1 procs for 558 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.679803719 -514.689733002 -514.689733002 Force two-norm initial, final = 1.12606 8.9434e-08 Force max component initial, final = 1.04673 2.61342e-08 Final line search alpha, max atom move = 1 2.61342e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62192 | 0.62192 | 0.62192 | 0.0 | 81.74 Neigh | 0.038266 | 0.038266 | 0.038266 | 0.0 | 5.03 Comm | 0.032583 | 0.032583 | 0.032583 | 0.0 | 4.28 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.08 Other | | 0.06731 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24780 ave 24780 max 24780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24780 Ave neighs/atom = 213.621 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841313 -514.70878 -514.70878 -48.273273 -15.397122 25.887612 -155.31031 -514.70878 0 841400 -514.70888 -514.70888 -0.1141086 -0.053190719 -0.20669634 -0.082438755 -514.70888 0 841500 -514.70888 -514.70888 0.041217302 0.19499478 -0.49171248 0.4203696 -514.70888 0 841600 -514.70888 -514.70888 -0.0030048986 -0.0038866955 -0.00082471456 -0.0043032859 -514.70888 0 841700 -514.70888 -514.70888 -4.6440793e-05 -5.4429045e-05 -5.9043151e-05 -2.5850181e-05 -514.70888 0 841800 -514.70888 -514.70888 -1.9175236e-08 -1.3184248e-08 -2.4738976e-08 -1.9602484e-08 -514.70888 0 841870 -514.70888 -514.70888 3.4119661e-09 9.6182455e-09 -2.2214752e-09 2.8391279e-09 -514.70888 0 Loop time of 1.36095 on 1 procs for 557 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.708779513 -514.708878783 -514.708878783 Force two-norm initial, final = 0.129836 9.70339e-12 Force max component initial, final = 0.122922 7.61188e-12 Final line search alpha, max atom move = 1 7.61188e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1888 | 1.1888 | 1.1888 | 0.0 | 87.35 Neigh | 0.015388 | 0.015388 | 0.015388 | 0.0 | 1.13 Comm | 0.032163 | 0.032163 | 0.032163 | 0.0 | 2.36 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.05 Other | | 0.1238 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24780 ave 24780 max 24780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24780 Ave neighs/atom = 213.621 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 : 841870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841870 -514.49577 -514.49577 473.52308 -86.84247 137.5013 1369.9104 -514.49577 0 841900 -514.5056 -514.5056 2.1923058 25.398347 37.459938 -56.281367 -514.5056 0 842000 -514.50675 -514.50675 -10.688074 -4.9439514 -20.588745 -6.5315255 -514.50675 0 842100 -514.50676 -514.50676 -0.70990423 -0.997425 -0.5396597 -0.59262799 -514.50676 0 842200 -514.50676 -514.50676 -0.53869473 -0.66485979 -0.16298143 -0.78824298 -514.50676 0 842300 -514.50676 -514.50676 0.016149712 0.030485533 -0.017769424 0.035733027 -514.50676 0 842400 -514.50676 -514.50676 0.00064265312 0.00071082756 0.00050080555 0.00071632625 -514.50676 0 842500 -514.50676 -514.50676 2.5448866e-06 3.2868958e-06 2.1391074e-06 2.2086565e-06 -514.50676 0 842558 -514.50676 -514.50676 1.076164e-07 7.15251e-08 -5.6643562e-12 2.5132978e-07 -514.50676 0 Loop time of 0.938393 on 1 procs for 688 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.4957697 -514.506755946 -514.506755946 Force two-norm initial, final = 1.16142 2.10703e-10 Force max component initial, final = 1.08415 1.98911e-10 Final line search alpha, max atom move = 1 1.98911e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78036 | 0.78036 | 0.78036 | 0.0 | 83.16 Neigh | 0.065153 | 0.065153 | 0.065153 | 0.0 | 6.94 Comm | 0.025247 | 0.025247 | 0.025247 | 0.0 | 2.69 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.03 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.08 Other | | 0.0666 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24756 ave 24756 max 24756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24756 Ave neighs/atom = 213.414 Neighbor list builds = 91 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842558 -514.31814 -514.31814 512.42421 4.0561817 167.59302 1365.6234 -514.31814 0 842600 -514.32895 -514.32895 -326.52798 -478.37637 -216.39864 -284.80893 -514.32895 0 842700 -514.32965 -514.32965 -15.414518 -13.779625 -25.631567 -6.8323624 -514.32965 0 842800 -514.32965 -514.32965 3.4394471 1.881104 3.584968 4.8522692 -514.32965 0 842900 -514.32965 -514.32965 -0.30730121 -0.019521665 -1.3547871 0.4524051 -514.32965 0 843000 -514.32965 -514.32965 -0.37162971 -0.49014139 -0.24190198 -0.38284576 -514.32965 0 843100 -514.32965 -514.32965 -0.11387448 0.14922403 -0.051290399 -0.43955708 -514.32965 0 843200 -514.32965 -514.32965 -0.069566937 -0.66850738 0.47486093 -0.015054355 -514.32965 0 843300 -514.32965 -514.32965 -0.04832022 -0.030402806 -0.055043084 -0.059514769 -514.32965 0 843400 -514.32965 -514.32965 -4.7152925e-05 -0.00020374861 -0.00016329888 0.00022558871 -514.32965 0 843500 -514.32965 -514.32965 -4.645075e-08 1.0637721e-06 -1.006177e-06 -1.9694729e-07 -514.32965 0 843533 -514.32965 -514.32965 1.0297293e-07 -6.9965224e-08 7.6597995e-07 -3.8709593e-07 -514.32965 0 Loop time of 1.95568 on 1 procs for 975 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.318135773 -514.329652907 -514.329652907 Force two-norm initial, final = 1.15489 6.85857e-10 Force max component initial, final = 1.08158 6.07091e-10 Final line search alpha, max atom move = 1 6.07091e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6219 | 1.6219 | 1.6219 | 0.0 | 82.93 Neigh | 0.10881 | 0.10881 | 0.10881 | 0.0 | 5.56 Comm | 0.054429 | 0.054429 | 0.054429 | 0.0 | 2.78 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.06 Other | | 0.169 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24732 ave 24732 max 24732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24732 Ave neighs/atom = 213.207 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843533 -514.17402 -514.17402 527.48246 116.00615 179.7188 1286.7224 -514.17402 0 843600 -514.18441 -514.18441 -44.615624 24.853129 -88.831383 -69.868617 -514.18441 0 843700 -514.18493 -514.18493 -3.2304357 -4.1251252 -0.58703066 -4.9791513 -514.18493 0 843800 -514.18493 -514.18493 -0.68903083 -5.1367801 0.97243859 2.097249 -514.18493 0 843900 -514.18493 -514.18493 0.2726169 -0.13228365 1.533823 -0.58368865 -514.18493 0 844000 -514.18493 -514.18493 0.037932149 0.02999649 0.083765983 3.3973894e-05 -514.18493 0 844100 -514.18493 -514.18493 0.0051091324 0.0020988506 0.0071264434 0.0061021031 -514.18493 0 844200 -514.18493 -514.18493 0.00032177051 0.00037350337 0.00028672876 0.0003050794 -514.18493 0 844270 -514.18493 -514.18493 -3.2124636e-07 9.1024801e-06 8.6207025e-06 -1.8686922e-05 -514.18493 0 Loop time of 1.32254 on 1 procs for 737 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.174021489 -514.18493473 -514.18493473 Force two-norm initial, final = 1.09152 2.36851e-08 Force max component initial, final = 1.01999 1.48154e-08 Final line search alpha, max atom move = 1 1.48154e-08 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0534 | 1.0534 | 1.0534 | 0.0 | 79.65 Neigh | 0.10676 | 0.10676 | 0.10676 | 0.0 | 8.07 Comm | 0.055921 | 0.055921 | 0.055921 | 0.0 | 4.23 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.07 Other | | 0.1053 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24728 ave 24728 max 24728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24728 Ave neighs/atom = 213.172 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844270 -514.06632 -514.06632 512.14923 221.32963 175.45078 1139.6673 -514.06632 0 844300 -514.07392 -514.07392 373.75642 339.3465 19.570106 762.35264 -514.07392 0 844400 -514.07547 -514.07547 8.2324049 17.906839 -4.744136 11.534511 -514.07547 0 844500 -514.07549 -514.07549 9.6220991 4.2998777 10.197309 14.369111 -514.07549 0 844600 -514.07549 -514.07549 -2.2775392 1.9252553 -7.0724676 -1.6854054 -514.07549 0 844700 -514.07549 -514.07549 1.8391413 0.49128069 2.3027999 2.7233434 -514.07549 0 844800 -514.07549 -514.07549 0.082854428 0.16838513 -0.032421119 0.11259927 -514.07549 0 844900 -514.07549 -514.07549 0.028824317 0.018871406 0.062278832 0.0053227129 -514.07549 0 844912 -514.07549 -514.07549 0.0079196073 0.0097959979 0.0077749643 0.0061878597 -514.07549 0 Loop time of 1.35062 on 1 procs for 642 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.066323432 -514.075492319 -514.075492319 Force two-norm initial, final = 0.978898 1.64676e-05 Force max component initial, final = 0.904285 7.7797e-06 Final line search alpha, max atom move = 1 7.7797e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1202 | 1.1202 | 1.1202 | 0.0 | 82.94 Neigh | 0.09003 | 0.09003 | 0.09003 | 0.0 | 6.67 Comm | 0.045604 | 0.045604 | 0.045604 | 0.0 | 3.38 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.07 Other | | 0.09368 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24728 ave 24728 max 24728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24728 Ave neighs/atom = 213.172 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844912 -513.99324 -513.99324 457.53583 286.27373 153.51397 932.81978 -513.99324 0 845000 -513.99976 -513.99976 -80.875395 -107.34163 26.464245 -161.7488 -513.99976 0 845100 -513.99978 -513.99978 -0.85591782 2.8026348 -2.0344031 -3.3359851 -513.99978 0 845200 -513.99979 -513.99979 -0.61821894 -0.25990872 -0.73054259 -0.8642055 -513.99979 0 845300 -513.99979 -513.99979 -0.041587699 -0.042169451 -0.03931431 -0.043279335 -513.99979 0 845318 -513.99979 -513.99979 -0.0045236748 0.013177994 -0.026050401 -0.00069861743 -513.99979 0 Loop time of 0.853414 on 1 procs for 406 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.993240465 -513.999787632 -513.999787632 Force two-norm initial, final = 0.820053 2.75039e-05 Force max component initial, final = 0.740872 2.07068e-05 Final line search alpha, max atom move = 1 2.07068e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65863 | 0.65863 | 0.65863 | 0.0 | 77.18 Neigh | 0.071123 | 0.071123 | 0.071123 | 0.0 | 8.33 Comm | 0.058943 | 0.058943 | 0.058943 | 0.0 | 6.91 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.06 Other | | 0.06408 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24698 ave 24698 max 24698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24698 Ave neighs/atom = 212.914 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845318 -513.94936 -513.94936 355.92988 276.5151 113.74907 677.52547 -513.94936 0 845400 -513.95295 -513.95295 -26.077038 -32.674083 -2.2337662 -43.323264 -513.95295 0 845500 -513.95299 -513.95299 -1.622397 -2.9407704 9.6817529 -11.608174 -513.95299 0 845600 -513.953 -513.953 4.8762859 4.8934932 8.1840462 1.5513181 -513.953 0 845700 -513.953 -513.953 -0.56445582 -4.8276029 0.60434803 2.5298874 -513.953 0 845800 -513.953 -513.953 0.002705573 0.014784742 -0.046186285 0.039518261 -513.953 0 845889 -513.953 -513.953 -0.00013839929 -0.009472676 -0.0020535938 0.011111072 -513.953 0 Loop time of 1.70707 on 1 procs for 571 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.949363472 -513.953002106 -513.953002106 Force two-norm initial, final = 0.612461 1.70023e-05 Force max component initial, final = 0.53858 8.83363e-06 Final line search alpha, max atom move = 1 8.83363e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2725 | 1.2725 | 1.2725 | 0.0 | 74.54 Neigh | 0.15283 | 0.15283 | 0.15283 | 0.0 | 8.95 Comm | 0.083556 | 0.083556 | 0.083556 | 0.0 | 4.89 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.05 Other | | 0.1972 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24674 ave 24674 max 24674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24674 Ave neighs/atom = 212.707 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845889 -513.9281 -513.9281 212.9126 189.72658 61.379231 387.63198 -513.9281 0 845900 -513.92876 -513.92876 32.449334 31.629634 32.70801 33.010358 -513.92876 0 846000 -513.92935 -513.92935 -8.3680671 -4.0754586 -34.924808 13.896066 -513.92935 0 846100 -513.92936 -513.92936 -11.343345 -8.5835069 -17.226297 -8.2202297 -513.92936 0 846200 -513.92937 -513.92937 -0.023284541 -0.0073451257 -0.054112838 -0.0083956595 -513.92937 0 846300 -513.92937 -513.92937 -0.007027973 0.05425359 -0.019087835 -0.056249674 -513.92937 0 846400 -513.92937 -513.92937 -0.0004824809 -0.00062316707 -0.00069821374 -0.0001260619 -513.92937 0 846500 -513.92937 -513.92937 -3.0061125e-05 -1.4041751e-05 -5.703464e-05 -1.9106983e-05 -513.92937 0 846538 -513.92937 -513.92937 -9.4769705e-07 -7.4492992e-06 -5.5795046e-06 1.0185713e-05 -513.92937 0 Loop time of 1.31029 on 1 procs for 649 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.928104681 -513.929365488 -513.929365488 Force two-norm initial, final = 0.359761 2.9595e-08 Force max component initial, final = 0.308347 8.10301e-09 Final line search alpha, max atom move = 1 8.10301e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0778 | 1.0778 | 1.0778 | 0.0 | 82.26 Neigh | 0.09497 | 0.09497 | 0.09497 | 0.0 | 7.25 Comm | 0.041919 | 0.041919 | 0.041919 | 0.0 | 3.20 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.07 Other | | 0.09445 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24661 ave 24661 max 24661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24661 Ave neighs/atom = 212.595 Neighbor list builds = 69 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846538 -513.92461 -513.92461 45.910813 52.880644 2.8350838 82.016711 -513.92461 0 846600 -513.92471 -513.92471 4.6174479 3.1678544 4.5437026 6.1407865 -513.92471 0 846700 -513.92472 -513.92472 -0.58979831 -3.8779139 -4.9579204 7.0664394 -513.92472 0 846800 -513.92472 -513.92472 -0.097280011 -0.2867172 -0.31937061 0.31424778 -513.92472 0 846900 -513.92472 -513.92472 0.23471785 0.10447004 -0.56316995 1.1628535 -513.92472 0 847000 -513.92472 -513.92472 0.00057432811 9.6981489e-05 0.0020729006 -0.00044689773 -513.92472 0 847100 -513.92472 -513.92472 0.0010056997 0.0015931963 0.00061411077 0.00080979195 -513.92472 0 847200 -513.92472 -513.92472 1.127454e-07 -1.5743542e-05 2.6717934e-05 -1.0636155e-05 -513.92472 0 847300 -513.92472 -513.92472 -7.5650806e-08 -8.6084882e-08 -8.4628715e-08 -5.6238822e-08 -513.92472 0 847385 -513.92472 -513.92472 -9.6152695e-09 -1.7694878e-08 -8.3710487e-09 -2.7798821e-09 -513.92472 0 Loop time of 1.16192 on 1 procs for 847 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.924608994 -513.924719255 -513.924719255 Force two-norm initial, final = 0.0825757 1.97332e-11 Force max component initial, final = 0.0652677 1.40823e-11 Final line search alpha, max atom move = 1 1.40823e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0324 | 1.0324 | 1.0324 | 0.0 | 88.86 Neigh | 0.013344 | 0.013344 | 0.013344 | 0.0 | 1.15 Comm | 0.028698 | 0.028698 | 0.028698 | 0.0 | 2.47 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.09 Other | | 0.08626 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24657 ave 24657 max 24657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24657 Ave neighs/atom = 212.56 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 : 847385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847385 -513.93761 -513.93761 -126.34396 -97.818995 -56.847831 -224.36505 -513.93761 0 847400 -513.93788 -513.93788 15.414229 62.35404 7.758196 -23.869549 -513.93788 0 847500 -513.93808 -513.93808 -1.8796887 1.8082173 2.7304826 -10.177766 -513.93808 0 847600 -513.93808 -513.93808 0.13060911 1.0144884 -0.75594097 0.13327988 -513.93808 0 847700 -513.93808 -513.93808 0.056033558 -0.35244677 0.55388293 -0.033335485 -513.93808 0 847800 -513.93808 -513.93808 -0.04571041 -0.23104308 0.091302135 0.0026097133 -513.93808 0 847900 -513.93808 -513.93808 -0.0020282679 -0.0015222579 -0.0083748593 0.0038123134 -513.93808 0 848000 -513.93808 -513.93808 -7.1329454e-05 1.9238031e-06 1.7722494e-05 -0.00023363466 -513.93808 0 848100 -513.93808 -513.93808 -0.00010328887 -0.00010722717 -0.00010217519 -0.00010046424 -513.93808 0 848200 -513.93808 -513.93808 -9.7402972e-08 -3.56375e-07 1.8523648e-07 -1.2107039e-07 -513.93808 0 848267 -513.93808 -513.93808 2.3792521e-08 4.522264e-09 4.9477592e-08 1.7377707e-08 -513.93808 0 Loop time of 1.11483 on 1 procs for 882 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 = -513.937612615 -513.938083652 -513.938083652 Force two-norm initial, final = 0.207943 4.2349e-11 Force max component initial, final = 0.178562 3.93681e-11 Final line search alpha, max atom move = 1 3.93681e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93709 | 0.93709 | 0.93709 | 0.0 | 84.06 Neigh | 0.03397 | 0.03397 | 0.03397 | 0.0 | 3.05 Comm | 0.029544 | 0.029544 | 0.029544 | 0.0 | 2.65 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.08 Other | | 0.1132 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24677 ave 24677 max 24677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24677 Ave neighs/atom = 212.733 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 : 848267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848267 -513.96973 -513.96973 -286.61389 -225.37814 -113.78317 -520.68038 -513.96973 0 848300 -513.97165 -513.97165 30.502211 -16.4188 54.666266 53.259167 -513.97165 0 848400 -513.97198 -513.97198 -16.331549 -27.141221 1.5274926 -23.380918 -513.97198 0 848500 -513.972 -513.972 0.2061194 -0.0036465343 0.22527385 0.39673088 -513.972 0 848600 -513.972 -513.972 0.37846217 -0.1900412 0.14872573 1.176702 -513.972 0 848700 -513.972 -513.972 0.0001553678 5.9727805e-05 0.00040889414 -2.5185324e-06 -513.972 0 848800 -513.972 -513.972 -1.6420124e-08 3.088407e-08 -3.2026775e-09 -7.6941765e-08 -513.972 0 848813 -513.972 -513.972 -1.2025258e-08 3.2299876e-10 -4.0978787e-09 -3.2300893e-08 -513.972 0 Loop time of 0.876909 on 1 procs for 546 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.96973066 -513.971999716 -513.971999716 Force two-norm initial, final = 0.477388 4.65866e-11 Force max component initial, final = 0.414287 2.56979e-11 Final line search alpha, max atom move = 1 2.56979e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73226 | 0.73226 | 0.73226 | 0.0 | 83.51 Neigh | 0.041442 | 0.041442 | 0.041442 | 0.0 | 4.73 Comm | 0.021549 | 0.021549 | 0.021549 | 0.0 | 2.46 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.08 Other | | 0.08073 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24701 ave 24701 max 24701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24701 Ave neighs/atom = 212.94 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848813 -514.02661 -514.02661 -418.60463 -296.72147 -163.50069 -795.59172 -514.02661 0 848900 -514.03148 -514.03148 38.952174 109.96963 124.85407 -117.96718 -514.03148 0 849000 -514.03168 -514.03168 -0.3717178 -0.096924756 -0.98376523 -0.034463423 -514.03168 0 849100 -514.03169 -514.03169 0.26289828 0.27573166 0.91475733 -0.40179415 -514.03169 0 849200 -514.03169 -514.03169 -1.951771 0.022125152 -4.1514908 -1.7259472 -514.03169 0 849300 -514.03169 -514.03169 0.70898139 0.95640491 -0.4206725 1.5912117 -514.03169 0 849400 -514.03169 -514.03169 -0.0094999012 -0.015259658 0.033988638 -0.047228684 -514.03169 0 849500 -514.03169 -514.03169 -0.061590765 -0.065807797 -0.081512324 -0.037452174 -514.03169 0 849600 -514.03169 -514.03169 -9.3484007e-05 8.3675781e-05 -0.00063710082 0.00027297301 -514.03169 0 849620 -514.03169 -514.03169 7.2073866e-06 2.0548327e-05 -1.7020193e-05 1.8094027e-05 -514.03169 0 Loop time of 1.36891 on 1 procs for 807 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.026612423 -514.031688726 -514.031688726 Force two-norm initial, final = 0.714581 9.15177e-08 Force max component initial, final = 0.63268 2.07194e-08 Final line search alpha, max atom move = 1 2.07194e-08 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1599 | 1.1599 | 1.1599 | 0.0 | 84.73 Neigh | 0.053648 | 0.053648 | 0.053648 | 0.0 | 3.92 Comm | 0.029369 | 0.029369 | 0.029369 | 0.0 | 2.15 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.015576 | 0.015576 | 0.015576 | 0.0 | 1.14 Other | | 0.1102 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24724 ave 24724 max 24724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24724 Ave neighs/atom = 213.138 Neighbor list builds = 105 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849620 -514.11493 -514.11493 -515.55315 -300.65452 -200.03633 -1045.9686 -514.11493 0 849700 -514.12274 -514.12274 -11.881446 -97.970965 10.818444 51.508184 -514.12274 0 849800 -514.12318 -514.12318 2.1048238 -5.7913729 4.8075735 7.2982708 -514.12318 0 849900 -514.12318 -514.12318 0.21696994 -1.7890157 6.0572768 -3.6173512 -514.12318 0 850000 -514.12319 -514.12319 -0.041159188 -0.2774607 -1.6129278 1.7669109 -514.12319 0 850100 -514.12319 -514.12319 -0.0015808474 -0.036687774 0.07628995 -0.044344718 -514.12319 0 850200 -514.12319 -514.12319 9.6901654e-05 3.9260426e-05 0.00027896935 -2.7524819e-05 -514.12319 0 850223 -514.12319 -514.12319 -2.7510686e-05 0.00042675266 -0.00015628332 -0.0003530014 -514.12319 0 Loop time of 1.34847 on 1 procs for 603 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.114928662 -514.123185855 -514.123185855 Force two-norm initial, final = 0.91664 4.58039e-07 Force max component initial, final = 0.831129 3.38803e-07 Final line search alpha, max atom move = 1 3.38803e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0958 | 1.0958 | 1.0958 | 0.0 | 81.26 Neigh | 0.056802 | 0.056802 | 0.056802 | 0.0 | 4.21 Comm | 0.041328 | 0.041328 | 0.041328 | 0.0 | 3.06 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.06 Other | | 0.1536 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24739 ave 24739 max 24739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24739 Ave neighs/atom = 213.267 Neighbor list builds = 105 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850223 -514.23999 -514.23999 -581.17741 -249.17603 -218.15748 -1276.1987 -514.23999 0 850300 -514.25079 -514.25079 -54.74007 -267.94074 225.77242 -122.05188 -514.25079 0 850400 -514.25118 -514.25118 -6.4780499 3.0019371 -6.9533814 -15.482705 -514.25118 0 850500 -514.25119 -514.25119 9.5423 9.9494013 14.863952 3.8135468 -514.25119 0 850600 -514.25119 -514.25119 -1.4634045 -0.82816953 -1.6238225 -1.9382213 -514.25119 0 850700 -514.25119 -514.25119 0.32965168 0.29104878 0.44080517 0.25710108 -514.25119 0 850800 -514.25119 -514.25119 0.010444611 0.0089233844 -0.0095636204 0.03197407 -514.25119 0 850860 -514.25119 -514.25119 0.029051846 0.026115033 0.042123333 0.018917173 -514.25119 0 Loop time of 1.22401 on 1 procs for 637 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.239986134 -514.251189647 -514.251189647 Force two-norm initial, final = 1.09385 4.39156e-05 Force max component initial, final = 1.0131 3.34091e-05 Final line search alpha, max atom move = 1 3.34091e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95495 | 0.95495 | 0.95495 | 0.0 | 78.02 Neigh | 0.13113 | 0.13113 | 0.13113 | 0.0 | 10.71 Comm | 0.04366 | 0.04366 | 0.04366 | 0.0 | 3.57 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.07 Other | | 0.0933 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24763 ave 24763 max 24763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24763 Ave neighs/atom = 213.474 Neighbor list builds = 133 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850860 -514.40389 -514.40389 -615.12594 -162.36686 -216.99794 -1466.013 -514.40389 0 850900 -514.41575 -514.41575 -40.636897 66.804898 -248.31029 59.594703 -514.41575 0 851000 -514.41705 -514.41705 -0.077441817 -3.1257051 2.0237744 0.86960524 -514.41705 0 851100 -514.41705 -514.41705 -0.87364509 -3.9519973 -2.2660958 3.5971578 -514.41705 0 851200 -514.41706 -514.41706 -0.35033816 0.85768758 -1.1647574 -0.74394467 -514.41706 0 851300 -514.41706 -514.41706 0.26654678 0.091435015 0.2515402 0.45666512 -514.41706 0 851400 -514.41706 -514.41706 0.37458259 0.74409301 0.40708276 -0.027428001 -514.41706 0 851500 -514.41706 -514.41706 0.37298251 0.63470554 0.052438252 0.43180373 -514.41706 0 851600 -514.41706 -514.41706 -0.0051258433 -0.03540715 0.015610087 0.0044195336 -514.41706 0 851700 -514.41706 -514.41706 -0.00028298889 -0.0014517444 0.00051541456 8.736314e-05 -514.41706 0 851758 -514.41706 -514.41706 -2.0277537e-05 -9.2495514e-05 0.00021155348 -0.00017989057 -514.41706 0 Loop time of 1.40351 on 1 procs for 898 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.4038902 -514.417056827 -514.417056827 Force two-norm initial, final = 1.23762 2.32768e-07 Force max component initial, final = 1.16258 1.67622e-07 Final line search alpha, max atom move = 1 1.67622e-07 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1849 | 1.1849 | 1.1849 | 0.0 | 84.43 Neigh | 0.068162 | 0.068162 | 0.068162 | 0.0 | 4.86 Comm | 0.032795 | 0.032795 | 0.032795 | 0.0 | 2.34 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.02 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.08 Other | | 0.1163 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 105 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851758 -514.60354 -514.60354 -614.07398 -62.420302 -196.22102 -1583.5806 -514.60354 0 851800 -514.61511 -514.61511 114.39092 153.95086 87.150819 102.07109 -514.61511 0 851900 -514.61712 -514.61712 5.7744285 2.2970176 6.8476563 8.1786116 -514.61712 0 852000 -514.61714 -514.61714 -2.2263408 -3.5672904 -5.3027956 2.1910634 -514.61714 0 852100 -514.61714 -514.61714 -2.599966 -3.4645324 -0.40165579 -3.9337099 -514.61714 0 852200 -514.61715 -514.61715 -1.8993853 -3.1523372 -1.1303339 -1.4154848 -514.61715 0 852300 -514.61715 -514.61715 -0.55569017 -0.68565009 -0.17290298 -0.80851744 -514.61715 0 852400 -514.61715 -514.61715 -0.33441476 -0.14429481 -0.34114344 -0.51780604 -514.61715 0 852500 -514.61715 -514.61715 0.10312722 0.072368356 0.128377 0.10863629 -514.61715 0 852600 -514.61715 -514.61715 0.0064389584 0.0033970445 0.0075297963 0.0083900344 -514.61715 0 852700 -514.61715 -514.61715 0.00018465169 0.00030579996 -2.9041994e-05 0.0002771971 -514.61715 0 852800 -514.61715 -514.61715 8.1315282e-07 3.2407846e-07 2.5557551e-06 -4.4037507e-07 -514.61715 0 852876 -514.61715 -514.61715 -6.8970348e-08 2.0875178e-08 -1.7411614e-08 -2.1037461e-07 -514.61715 0 Loop time of 2.25106 on 1 procs for 1118 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.603540627 -514.617145929 -514.617145929 Force two-norm initial, final = 1.32611 1.92528e-10 Force max component initial, final = 1.25454 1.66654e-10 Final line search alpha, max atom move = 1 1.66654e-10 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9728 | 1.9728 | 1.9728 | 0.0 | 87.64 Neigh | 0.055434 | 0.055434 | 0.055434 | 0.0 | 2.46 Comm | 0.038032 | 0.038032 | 0.038032 | 0.0 | 1.69 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.01 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.05 Other | | 0.1833 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24804 ave 24804 max 24804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24804 Ave neighs/atom = 213.828 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852876 -514.82996 -514.82996 -577.28195 28.999828 -152.82297 -1608.0227 -514.82996 0 852900 -514.83992 -514.83992 185.40223 258.12659 35.311903 262.76819 -514.83992 0 853000 -514.84246 -514.84246 -19.200005 -21.323283 -28.676994 -7.5997361 -514.84246 0 853100 -514.84248 -514.84248 -1.8554364 -5.148431 -5.6589699 5.2410918 -514.84248 0 853200 -514.84248 -514.84248 -0.26438143 0.13435727 -0.69722674 -0.23027481 -514.84248 0 853300 -514.84248 -514.84248 0.06919412 0.10554842 0.27389299 -0.17185905 -514.84248 0 853400 -514.84248 -514.84248 0.0086891394 0.028597617 -0.021133503 0.018603304 -514.84248 0 853500 -514.84248 -514.84248 -0.004251132 0.0031548708 3.9812725e-05 -0.015948079 -514.84248 0 853508 -514.84248 -514.84248 -4.0337806e-05 0.001445656 -0.00086781846 -0.00069885097 -514.84248 0 Loop time of 0.894252 on 1 procs for 632 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.829956623 -514.842482381 -514.842482381 Force two-norm initial, final = 1.3423 2.84172e-06 Force max component initial, final = 1.27274 1.14317e-06 Final line search alpha, max atom move = 1 1.14317e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75694 | 0.75694 | 0.75694 | 0.0 | 84.65 Neigh | 0.04751 | 0.04751 | 0.04751 | 0.0 | 5.31 Comm | 0.024091 | 0.024091 | 0.024091 | 0.0 | 2.69 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.09 Other | | 0.06471 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853508 -515.06945 -515.06945 -508.67048 93.474712 -83.427568 -1536.0586 -515.06945 0 853600 -515.07955 -515.07955 62.348554 25.728933 111.9312 49.385534 -515.07955 0 853700 -515.07983 -515.07983 -1.1205809 2.9724175 -0.26392866 -6.0702315 -515.07983 0 853800 -515.07983 -515.07983 -1.4883462 -7.0633519 0.95111451 1.6471987 -515.07983 0 853900 -515.07983 -515.07983 0.04784327 -0.21482483 0.086785289 0.27156935 -515.07983 0 854000 -515.07983 -515.07983 0.0001154239 -0.00062528141 0.0004179935 0.00055355962 -515.07983 0 854100 -515.07983 -515.07983 1.274962e-06 2.4882127e-07 3.6070881e-06 -3.102349e-08 -515.07983 0 854198 -515.07983 -515.07983 1.0017979e-07 2.7975624e-08 4.6169456e-07 -1.8913082e-07 -515.07983 0 Loop time of 0.940972 on 1 procs for 690 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.069448017 -515.07983356 -515.07983356 Force two-norm initial, final = 1.28181 3.96467e-10 Force max component initial, final = 1.21486 3.64978e-10 Final line search alpha, max atom move = 1 3.64978e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77573 | 0.77573 | 0.77573 | 0.0 | 82.44 Neigh | 0.072125 | 0.072125 | 0.072125 | 0.0 | 7.66 Comm | 0.02627 | 0.02627 | 0.02627 | 0.0 | 2.79 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.07 Other | | 0.06599 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24823 ave 24823 max 24823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24823 Ave neighs/atom = 213.991 Neighbor list builds = 130 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854198 -515.30607 -515.30607 -419.77067 113.0396 9.6326681 -1381.9843 -515.30607 0 854200 -515.30645 -515.30645 -207.91567 -344.20936 -331.2683 51.730648 -515.30645 0 854300 -515.31384 -515.31384 -1.979191 6.1807003 -20.483485 8.3652122 -515.31384 0 854400 -515.31387 -515.31387 0.43493108 1.0258911 -0.20723169 0.48613381 -515.31387 0 854500 -515.31388 -515.31388 2.0094005 3.3979657 1.4997049 1.1305308 -515.31388 0 854600 -515.31388 -515.31388 0.00022057671 -0.00044440946 0.0030279624 -0.0019218228 -515.31388 0 854700 -515.31388 -515.31388 -0.0076582639 -0.0041967179 -0.007633271 -0.011144803 -515.31388 0 854800 -515.31388 -515.31388 3.2082671e-05 8.9120414e-06 3.4258148e-05 5.3077825e-05 -515.31388 0 854900 -515.31388 -515.31388 -6.4100199e-07 2.0672295e-07 1.6835524e-06 -3.8132813e-06 -515.31388 0 854977 -515.31388 -515.31388 -1.7798558e-09 6.3125295e-09 1.4944553e-08 -2.659665e-08 -515.31388 0 Loop time of 1.06388 on 1 procs for 779 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.30606582 -515.313876772 -515.313876772 Force two-norm initial, final = 1.15509 2.60905e-11 Force max component initial, final = 1.09236 2.10258e-11 Final line search alpha, max atom move = 1 2.10258e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86989 | 0.86989 | 0.86989 | 0.0 | 81.77 Neigh | 0.092928 | 0.092928 | 0.092928 | 0.0 | 8.73 Comm | 0.027471 | 0.027471 | 0.027471 | 0.0 | 2.58 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.07 Other | | 0.07266 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24831 ave 24831 max 24831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24831 Ave neighs/atom = 214.06 Neighbor list builds = 111 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854977 -515.52431 -515.52431 -325.65888 77.874343 117.70427 -1172.5552 -515.52431 0 855000 -515.52922 -515.52922 -16.180585 -22.572228 -23.365106 -2.6044206 -515.52922 0 855100 -515.52964 -515.52964 -4.4240085 -4.1464595 -3.3836152 -5.741951 -515.52964 0 855200 -515.52965 -515.52965 -2.2105885 0.49043127 -4.6200593 -2.5021376 -515.52965 0 855300 -515.52965 -515.52965 -1.4894364 -1.4985065 -1.4738186 -1.4959839 -515.52965 0 855400 -515.52965 -515.52965 -0.0015943059 0.070754676 -0.0018360097 -0.073701584 -515.52965 0 855500 -515.52965 -515.52965 -0.0093995591 -0.011775547 -0.0079601184 -0.0084630119 -515.52965 0 855538 -515.52965 -515.52965 -0.14213454 -0.081518033 -0.21087874 -0.13400685 -515.52965 0 Loop time of 1.02058 on 1 procs for 561 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.524306206 -515.529648237 -515.529648237 Force two-norm initial, final = 0.985452 0.000212612 Force max component initial, final = 0.926431 0.000166565 Final line search alpha, max atom move = 1 0.000166565 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83471 | 0.83471 | 0.83471 | 0.0 | 81.79 Neigh | 0.04053 | 0.04053 | 0.04053 | 0.0 | 3.97 Comm | 0.032762 | 0.032762 | 0.032762 | 0.0 | 3.21 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.06 Other | | 0.1118 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24852 ave 24852 max 24852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24852 Ave neighs/atom = 214.241 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855538 -515.71128 -515.71128 -239.89393 -10.408573 227.99408 -937.26728 -515.71128 0 855600 -515.71454 -515.71454 -13.051279 8.605542 -61.385818 13.626439 -515.71454 0 855700 -515.71458 -515.71458 -5.5096623 -4.7296086 -9.0006424 -2.7987358 -515.71458 0 855800 -515.71458 -515.71458 -0.44211632 -0.22925684 -0.5788982 -0.51819393 -515.71458 0 855900 -515.71458 -515.71458 -0.25400365 -0.36112928 0.21591269 -0.61679436 -515.71458 0 856000 -515.71458 -515.71458 0.028067353 0.021376607 0.019188898 0.043636554 -515.71458 0 856040 -515.71458 -515.71458 0.00078491821 0.0071598953 -0.0065218479 0.0017167073 -515.71458 0 Loop time of 1.42012 on 1 procs for 502 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.711277394 -515.714580001 -515.714580001 Force two-norm initial, final = 0.804816 9.42126e-06 Force max component initial, final = 0.740317 5.65385e-06 Final line search alpha, max atom move = 1 5.65385e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.189 | 1.189 | 1.189 | 0.0 | 83.73 Neigh | 0.069092 | 0.069092 | 0.069092 | 0.0 | 4.87 Comm | 0.074596 | 0.074596 | 0.074596 | 0.0 | 5.25 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.05 Other | | 0.08657 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24854 ave 24854 max 24854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24854 Ave neighs/atom = 214.259 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856040 -515.85795 -515.85795 -166.57476 -136.71138 331.90705 -694.91994 -515.85795 0 856100 -515.85971 -515.85971 -9.8423043 -21.626329 -8.8983576 0.99777432 -515.85971 0 856200 -515.85975 -515.85975 -2.3255995 1.9917037 -8.9549006 -0.013601492 -515.85975 0 856300 -515.85975 -515.85975 -0.073635077 -0.057074097 -0.069013487 -0.094817646 -515.85975 0 856398 -515.85975 -515.85975 0.0085032016 0.0084588327 0.0085134495 0.0085373226 -515.85975 0 Loop time of 0.849513 on 1 procs for 358 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.857952537 -515.859752119 -515.859752119 Force two-norm initial, final = 0.648176 1.16973e-05 Force max component initial, final = 0.548792 6.74301e-06 Final line search alpha, max atom move = 1 6.74301e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64259 | 0.64259 | 0.64259 | 0.0 | 75.64 Neigh | 0.075207 | 0.075207 | 0.075207 | 0.0 | 8.85 Comm | 0.031578 | 0.031578 | 0.031578 | 0.0 | 3.72 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.06 Other | | 0.09948 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24865 ave 24865 max 24865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24865 Ave neighs/atom = 214.353 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856398 -515.95964 -515.95964 -106.91793 -279.73606 420.78376 -461.80149 -515.95964 0 856400 -515.95974 -515.95974 -77.280856 -82.185883 -129.99899 -19.657699 -515.95974 0 856500 -515.96047 -515.96047 5.854339 13.66845 5.9741075 -2.0795407 -515.96047 0 856600 -515.96047 -515.96047 0.36667732 0.011505483 0.61317472 0.47535175 -515.96047 0 856700 -515.96047 -515.96047 0.25295939 0.10249513 0.41586208 0.24052095 -515.96047 0 856800 -515.96047 -515.96047 0.63461458 0.6670758 0.64330213 0.5934658 -515.96047 0 856900 -515.96047 -515.96047 0.010314741 0.012042278 0.013891778 0.0050101663 -515.96047 0 856956 -515.96047 -515.96047 0.00056195337 0.00059675598 0.00065752053 0.0004315836 -515.96047 0 Loop time of 1.38997 on 1 procs for 558 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.959644566 -515.960473188 -515.960473188 Force two-norm initial, final = 0.556729 1.35429e-06 Force max component initial, final = 0.364652 5.19057e-07 Final line search alpha, max atom move = 1 5.19057e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2144 | 1.2144 | 1.2144 | 0.0 | 87.37 Neigh | 0.049127 | 0.049127 | 0.049127 | 0.0 | 3.53 Comm | 0.038242 | 0.038242 | 0.038242 | 0.0 | 2.75 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.05 Other | | 0.08733 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24888 ave 24888 max 24888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24888 Ave neighs/atom = 214.552 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856956 -516.016 -516.016 -58.930133 -415.92541 488.59119 -249.45617 -516.016 0 857000 -516.0163 -516.0163 -3.3684146 -13.264871 6.0138473 -2.8542198 -516.0163 0 857100 -516.01631 -516.01631 -0.84107569 0.65943422 -4.8492547 1.6665934 -516.01631 0 857200 -516.01631 -516.01631 0.39506141 1.4760754 0.062050104 -0.35294124 -516.01631 0 857300 -516.01631 -516.01631 -0.13511434 0.036176425 -0.042117671 -0.39940176 -516.01631 0 857400 -516.01631 -516.01631 -0.00092515269 0.017164921 -0.0020231233 -0.017917256 -516.01631 0 857500 -516.01631 -516.01631 -7.5778617e-05 -0.00045814431 0.00024685094 -1.6042477e-05 -516.01631 0 857600 -516.01631 -516.01631 -4.5597306e-06 -2.4831269e-06 -7.3841839e-06 -3.8118811e-06 -516.01631 0 857700 -516.01631 -516.01631 -4.8005133e-08 -1.1684138e-07 -1.4259188e-07 1.1541786e-07 -516.01631 0 857775 -516.01631 -516.01631 8.019538e-09 1.3850798e-08 1.0161145e-08 4.6670901e-11 -516.01631 0 Loop time of 1.34449 on 1 procs for 819 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.015997924 -516.016310066 -516.016310066 Force two-norm initial, final = 0.548569 1.46326e-11 Force max component initial, final = 0.38578 1.0938e-11 Final line search alpha, max atom move = 1 1.0938e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1511 | 1.1511 | 1.1511 | 0.0 | 85.61 Neigh | 0.041745 | 0.041745 | 0.041745 | 0.0 | 3.10 Comm | 0.028757 | 0.028757 | 0.028757 | 0.0 | 2.14 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.07 Other | | 0.1217 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24906 ave 24906 max 24906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24906 Ave neighs/atom = 214.707 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 : 857775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857775 -516.03051 -516.03051 -18.710895 -523.75515 531.79684 -64.174372 -516.03051 0 857800 -516.03064 -516.03064 4.4649986 2.9817367 6.5556166 3.8576425 -516.03064 0 857900 -516.03064 -516.03064 -0.26364294 0.078690808 -0.23029433 -0.6393253 -516.03064 0 858000 -516.03064 -516.03064 0.10941493 0.075179592 0.25058895 0.0024762414 -516.03064 0 858100 -516.03064 -516.03064 0.00051180883 -0.0011365096 -0.0042250602 0.0068969963 -516.03064 0 858200 -516.03064 -516.03064 4.041982e-05 -9.8284907e-06 0.00013954619 -8.4582419e-06 -516.03064 0 858281 -516.03064 -516.03064 -1.0636634e-08 -5.4082378e-09 -5.8269835e-09 -2.0674682e-08 -516.03064 0 Loop time of 1.32155 on 1 procs for 506 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.030506124 -516.030637739 -516.030637739 Force two-norm initial, final = 0.591946 5.21729e-11 Force max component initial, final = 0.41988 1.63239e-11 Final line search alpha, max atom move = 1 1.63239e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2108 | 1.2108 | 1.2108 | 0.0 | 91.62 Neigh | 0.0045514 | 0.0045514 | 0.0045514 | 0.0 | 0.34 Comm | 0.03078 | 0.03078 | 0.03078 | 0.0 | 2.33 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.05 Other | | 0.07462 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 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 : 858281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858281 -516.0097 -516.0097 17.228859 -587.0943 548.47258 90.308297 -516.0097 0 858300 -516.00986 -516.00986 -10.00444 -10.92982 5.0588897 -24.142391 -516.00986 0 858400 -516.00986 -516.00986 0.70757151 3.009699 -0.023314471 -0.86367002 -516.00986 0 858500 -516.00986 -516.00986 -0.34372196 -0.059099248 0.14704317 -1.1191098 -516.00986 0 858600 -516.00986 -516.00986 0.022517383 -0.25416465 0.8703777 -0.5486609 -516.00986 0 858700 -516.00986 -516.00986 -0.0034310509 0.035056189 0.060418794 -0.10576814 -516.00986 0 858715 -516.00986 -516.00986 0.012751243 0.01212632 0.0079967101 0.018130698 -516.00986 0 Loop time of 1.17466 on 1 procs for 434 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.009701979 -516.00986334 -516.00986334 Force two-norm initial, final = 0.638999 1.93459e-05 Force max component initial, final = 0.463535 1.43146e-05 Final line search alpha, max atom move = 1 1.43146e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0102 | 1.0102 | 1.0102 | 0.0 | 86.00 Neigh | 0.0073602 | 0.0073602 | 0.0073602 | 0.0 | 0.63 Comm | 0.045014 | 0.045014 | 0.045014 | 0.0 | 3.83 Output | 0.016334 | 0.016334 | 0.016334 | 0.0 | 1.39 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.05 Other | | 0.09516 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24901 ave 24901 max 24901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24901 Ave neighs/atom = 214.664 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 : 858715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858715 -515.96218 -515.96218 51.708586 -596.56845 538.44518 213.24903 -515.96218 0 858800 -515.96247 -515.96247 -0.60899401 -3.5975772 2.580841 -0.81024582 -515.96247 0 858900 -515.96247 -515.96247 0.22004591 1.2981441 1.1073625 -1.7453689 -515.96247 0 859000 -515.96247 -515.96247 -0.57014243 -0.12274412 -0.54782838 -1.0398548 -515.96247 0 859100 -515.96247 -515.96247 0.20189384 0.11460815 0.38071871 0.11035465 -515.96247 0 859106 -515.96247 -515.96247 0.0018537902 0.0046046775 0.0078804224 -0.0069237293 -515.96247 0 Loop time of 0.902815 on 1 procs for 391 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.962179597 -515.962468114 -515.962468114 Force two-norm initial, final = 0.659428 2.50201e-05 Force max component initial, final = 0.47102 6.22059e-06 Final line search alpha, max atom move = 1 6.22059e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71324 | 0.71324 | 0.71324 | 0.0 | 79.00 Neigh | 0.052114 | 0.052114 | 0.052114 | 0.0 | 5.77 Comm | 0.015373 | 0.015373 | 0.015373 | 0.0 | 1.70 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.06 Other | | 0.1214 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24909 ave 24909 max 24909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24909 Ave neighs/atom = 214.733 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 : 859106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859106 -515.89757 -515.89757 86.994727 -549.55452 503.22029 307.31841 -515.89757 0 859200 -515.898 -515.898 0.11610286 0.91280188 -1.4001995 0.83570619 -515.898 0 859300 -515.898 -515.898 -0.88139889 -1.7491431 -0.71524376 -0.17980979 -515.898 0 859400 -515.898 -515.898 0.057952775 0.12541937 0.070545262 -0.022106306 -515.898 0 859500 -515.898 -515.898 0.023727647 -0.03192406 0.045774075 0.057332924 -515.898 0 859600 -515.898 -515.898 -7.9283437e-06 -4.4640938e-06 -5.0353659e-05 3.1032722e-05 -515.898 0 859699 -515.898 -515.898 4.7928239e-08 5.972294e-08 4.3233628e-08 4.0828148e-08 -515.898 0 Loop time of 1.03879 on 1 procs for 593 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.89757107 -515.897999492 -515.897999492 Force two-norm initial, final = 0.642233 8.09678e-11 Force max component initial, final = 0.433913 4.71709e-11 Final line search alpha, max atom move = 1 4.71709e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91685 | 0.91685 | 0.91685 | 0.0 | 88.26 Neigh | 0.036504 | 0.036504 | 0.036504 | 0.0 | 3.51 Comm | 0.02024 | 0.02024 | 0.02024 | 0.0 | 1.95 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.0046303 | 0.0046303 | 0.0046303 | 0.0 | 0.45 Other | | 0.06045 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24910 ave 24910 max 24910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24910 Ave neighs/atom = 214.741 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859699 -515.82559 -515.82559 123.99215 -450.34986 445.77416 376.55216 -515.82559 0 859700 -515.82569 -515.82569 -171.73335 -206.70344 -105.22691 -203.2697 -515.82569 0 859800 -515.82612 -515.82612 6.0210075 9.3420939 9.3339411 -0.61301268 -515.82612 0 859900 -515.82612 -515.82612 0.1415191 -1.6577244 1.5226607 0.559621 -515.82612 0 860000 -515.82612 -515.82612 0.25117632 -0.041740724 0.15458715 0.64068254 -515.82612 0 860100 -515.82612 -515.82612 -0.0029098378 -0.049783169 0.042834934 -0.001781279 -515.82612 0 860200 -515.82612 -515.82612 -0.0006273492 -0.00071055212 -0.00067454 -0.00049695548 -515.82612 0 860241 -515.82612 -515.82612 5.4776532e-05 2.6227857e-05 2.7497819e-05 0.00011060392 -515.82612 0 Loop time of 0.855167 on 1 procs for 542 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.825593482 -515.826123266 -515.826123266 Force two-norm initial, final = 0.590419 1.04451e-07 Force max component initial, final = 0.355603 8.73303e-08 Final line search alpha, max atom move = 1 8.73303e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71255 | 0.71255 | 0.71255 | 0.0 | 83.32 Neigh | 0.072899 | 0.072899 | 0.072899 | 0.0 | 8.52 Comm | 0.018015 | 0.018015 | 0.018015 | 0.0 | 2.11 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.03 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.07 Other | | 0.05092 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24912 ave 24912 max 24912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24912 Ave neighs/atom = 214.759 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 : 860241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860241 -515.75515 -515.75515 157.33033 -314.941 370.17906 416.75292 -515.75515 0 860300 -515.75569 -515.75569 -5.2491418 1.4821481 -2.7990836 -14.43049 -515.75569 0 860400 -515.75571 -515.75571 -2.0039011 -1.2992816 -4.7250839 0.012662102 -515.75571 0 860500 -515.75571 -515.75571 -0.97683543 -1.6567672 0.30520251 -1.5789416 -515.75571 0 860600 -515.75571 -515.75571 -0.22180818 -0.23397753 -0.4690273 0.037580275 -515.75571 0 860700 -515.75571 -515.75571 -1.0231521e-05 9.3978666e-05 -1.9972643e-06 -0.00012267596 -515.75571 0 860800 -515.75571 -515.75571 -5.9885923e-07 -7.6290028e-07 -4.9512562e-07 -5.385518e-07 -515.75571 0 860894 -515.75571 -515.75571 -8.0163089e-09 -2.0015238e-09 -1.0875407e-08 -1.1171996e-08 -515.75571 0 Loop time of 1.14711 on 1 procs for 653 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.755150124 -515.755709121 -515.755709121 Force two-norm initial, final = 0.515616 1.84314e-11 Force max component initial, final = 0.3291 8.82194e-12 Final line search alpha, max atom move = 1 8.82194e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95919 | 0.95919 | 0.95919 | 0.0 | 83.62 Neigh | 0.076613 | 0.076613 | 0.076613 | 0.0 | 6.68 Comm | 0.028656 | 0.028656 | 0.028656 | 0.0 | 2.50 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.07 Other | | 0.08167 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24916 ave 24916 max 24916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24916 Ave neighs/atom = 214.793 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 : 860894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860894 -515.69353 -515.69353 174.43605 -176.47793 280.57569 419.21037 -515.69353 0 860900 -515.69384 -515.69384 31.125473 -37.168178 125.96292 4.5816793 -515.69384 0 861000 -515.69403 -515.69403 6.5168418 4.9168767 10.379115 4.2545336 -515.69403 0 861100 -515.69403 -515.69403 1.0526739 1.7176775 1.0401408 0.40020348 -515.69403 0 861200 -515.69403 -515.69403 1.0533998 1.4865737 0.98288773 0.69073792 -515.69403 0 861300 -515.69403 -515.69403 -0.0046966874 0.0014541784 -0.035173355 0.019629115 -515.69403 0 861400 -515.69403 -515.69403 -0.045812254 -0.027174315 -0.062973212 -0.047289236 -515.69403 0 861411 -515.69403 -515.69403 -0.0090148357 -0.0046857518 -0.010940765 -0.01141799 -515.69403 0 Loop time of 1.28067 on 1 procs for 517 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.693531258 -515.694027883 -515.694027883 Force two-norm initial, final = 0.432007 1.44093e-05 Force max component initial, final = 0.331075 9.01724e-06 Final line search alpha, max atom move = 1 9.01724e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0754 | 1.0754 | 1.0754 | 0.0 | 83.97 Neigh | 0.065346 | 0.065346 | 0.065346 | 0.0 | 5.10 Comm | 0.030501 | 0.030501 | 0.030501 | 0.0 | 2.38 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.05 Other | | 0.1087 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24920 ave 24920 max 24920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24920 Ave neighs/atom = 214.828 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 : 861411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861411 -515.64611 -515.64611 160.81895 -77.959518 180.02523 380.39113 -515.64611 0 861500 -515.64646 -515.64646 -8.264518 13.168787 -19.582655 -18.379686 -515.64646 0 861600 -515.64647 -515.64647 0.040042134 -0.093737583 -0.28992943 0.50379342 -515.64647 0 861700 -515.64647 -515.64647 0.0030365891 -0.021532688 0.021602721 0.0090397348 -515.64647 0 861800 -515.64647 -515.64647 -0.00015679154 0.00010003159 -0.00042977704 -0.00014062916 -515.64647 0 861900 -515.64647 -515.64647 7.1419482e-08 7.3626238e-08 1.8849298e-08 1.2178291e-07 -515.64647 0 861912 -515.64647 -515.64647 3.7120058e-09 5.0481392e-10 6.7478657e-09 3.8833377e-09 -515.64647 0 Loop time of 1.1833 on 1 procs for 501 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.646114056 -515.646465797 -515.646465797 Force two-norm initial, final = 0.345685 1.39397e-11 Force max component initial, final = 0.300453 5.33031e-12 Final line search alpha, max atom move = 1 5.33031e-12 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0095 | 1.0095 | 1.0095 | 0.0 | 85.31 Neigh | 0.047092 | 0.047092 | 0.047092 | 0.0 | 3.98 Comm | 0.033807 | 0.033807 | 0.033807 | 0.0 | 2.86 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.05 Other | | 0.09215 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24887 ave 24887 max 24887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24887 Ave neighs/atom = 214.543 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 : 861912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861912 -515.61638 -515.61638 117.24031 -27.377588 72.882335 306.2162 -515.61638 0 862000 -515.61656 -515.61656 6.2480662 -1.1860704 11.61707 8.3131991 -515.61656 0 862100 -515.61657 -515.61657 -0.31664248 -0.33167459 -0.40403091 -0.21422195 -515.61657 0 862200 -515.61657 -515.61657 0.11014616 0.07541189 0.082667342 0.17235926 -515.61657 0 862300 -515.61657 -515.61657 -2.8477241e-05 0.00033788921 -0.00037231289 -5.1008044e-05 -515.61657 0 862303 -515.61657 -515.61657 -0.00063666565 -0.00042320037 -0.00030948307 -0.0011773135 -515.61657 0 Loop time of 0.926455 on 1 procs for 391 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.616384823 -515.616565777 -515.616565777 Force two-norm initial, final = 0.253539 2.43541e-06 Force max component initial, final = 0.241892 9.29981e-07 Final line search alpha, max atom move = 1 9.29981e-07 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82126 | 0.82126 | 0.82126 | 0.0 | 88.65 Neigh | 0.025284 | 0.025284 | 0.025284 | 0.0 | 2.73 Comm | 0.025697 | 0.025697 | 0.025697 | 0.0 | 2.77 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.05 Other | | 0.05364 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24856 ave 24856 max 24856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24856 Ave neighs/atom = 214.276 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 : 862303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862303 -515.60589 -515.60589 55.853844 -3.9052787 -35.561245 207.02806 -515.60589 0 862400 -515.60595 -515.60595 -1.2414205 -3.9326769 6.2595285 -6.0511132 -515.60595 0 862500 -515.60595 -515.60595 -0.060958795 -0.058560189 -0.12199542 -0.002320771 -515.60595 0 862600 -515.60595 -515.60595 -0.067660708 -0.051948865 -0.14718828 -0.0038449788 -515.60595 0 862700 -515.60595 -515.60595 -0.00010021951 0.0035236788 -0.0041038661 0.00027952879 -515.60595 0 862741 -515.60595 -515.60595 2.7250117e-08 -1.854671e-07 6.7376998e-07 -4.0655253e-07 -515.60595 0 Loop time of 1.0885 on 1 procs for 438 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.605893435 -515.605954099 -515.605954099 Force two-norm initial, final = 0.167196 5.52499e-09 Force max component initial, final = 0.163553 1.33284e-09 Final line search alpha, max atom move = 1 1.33284e-09 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93604 | 0.93604 | 0.93604 | 0.0 | 85.99 Neigh | 0.02379 | 0.02379 | 0.02379 | 0.0 | 2.19 Comm | 0.048307 | 0.048307 | 0.048307 | 0.0 | 4.44 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.05 Other | | 0.0797 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24876 ave 24876 max 24876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24876 Ave neighs/atom = 214.448 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 : 862741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862741 -515.61435 -515.61435 -9.9930001 17.81568 -141.08266 93.287979 -515.61435 0 862800 -515.61439 -515.61439 -1.0978882 0.67143538 -3.3973048 -0.56779503 -515.61439 0 862900 -515.61439 -515.61439 -0.7053963 -0.94400369 -1.2833319 0.11114669 -515.61439 0 863000 -515.61439 -515.61439 -0.61799198 -0.28249836 -0.64085803 -0.93061955 -515.61439 0 863100 -515.61439 -515.61439 -3.2455667 -2.8879531 -2.7423295 -4.1064173 -515.61439 0 863200 -515.61439 -515.61439 0.20397042 0.07747522 0.23393687 0.30049918 -515.61439 0 863300 -515.61439 -515.61439 -6.4106767e-05 0.0044055176 -0.00055261106 -0.0040452269 -515.61439 0 863348 -515.61439 -515.61439 5.8144926e-05 0.00010170794 0.00020754237 -0.00013481553 -515.61439 0 Loop time of 0.832317 on 1 procs for 607 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.614348773 -515.614387838 -515.614387838 Force two-norm initial, final = 0.138454 4.02829e-07 Force max component initial, final = 0.111461 1.63975e-07 Final line search alpha, max atom move = 1 1.63975e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72596 | 0.72596 | 0.72596 | 0.0 | 87.22 Neigh | 0.018797 | 0.018797 | 0.018797 | 0.0 | 2.26 Comm | 0.02158 | 0.02158 | 0.02158 | 0.0 | 2.59 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.08 Other | | 0.0651 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24884 ave 24884 max 24884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24884 Ave neighs/atom = 214.517 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 : 863348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863348 -515.63986 -515.63986 -63.897994 67.904531 -239.80131 -19.7972 -515.63986 0 863400 -515.63997 -515.63997 2.6905258 3.9477866 3.1390187 0.98477192 -515.63997 0 863500 -515.63997 -515.63997 -0.43237042 -0.38333805 -0.91561649 0.0018432856 -515.63997 0 863600 -515.63997 -515.63997 0.070521882 0.39895347 -0.086470814 -0.10091701 -515.63997 0 863700 -515.63997 -515.63997 0.048644054 -0.026431624 0.059534567 0.11282922 -515.63997 0 863766 -515.63997 -515.63997 -0.00030992162 8.9967392e-07 -0.0025097539 0.0015790893 -515.63997 0 Loop time of 0.693992 on 1 procs for 418 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.639861011 -515.639974554 -515.639974554 Force two-norm initial, final = 0.206257 7.42288e-06 Force max component initial, final = 0.189451 1.98286e-06 Final line search alpha, max atom move = 1 1.98286e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62271 | 0.62271 | 0.62271 | 0.0 | 89.73 Neigh | 0.0033758 | 0.0033758 | 0.0033758 | 0.0 | 0.49 Comm | 0.016427 | 0.016427 | 0.016427 | 0.0 | 2.37 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.08 Other | | 0.05078 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24904 ave 24904 max 24904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24904 Ave neighs/atom = 214.69 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 : 863766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863766 -515.67916 -515.67916 -92.51172 165.47551 -328.41688 -114.59379 -515.67916 0 863800 -515.67938 -515.67938 8.6190796 6.2093399 0.29604013 19.351859 -515.67938 0 863900 -515.67939 -515.67939 0.054517871 0.17867665 -0.086522315 0.07139928 -515.67939 0 864000 -515.67939 -515.67939 0.06141133 -0.17387206 0.31925294 0.038853107 -515.67939 0 864100 -515.67939 -515.67939 0.057539592 0.24073897 -0.13247866 0.064358467 -515.67939 0 864200 -515.67939 -515.67939 3.7038573e-05 0.0001301714 -0.00020272044 0.00018366476 -515.67939 0 864215 -515.67939 -515.67939 -3.6226176e-05 0.00035332016 -0.0003528213 -0.00010917738 -515.67939 0 Loop time of 0.986238 on 1 procs for 449 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.67915606 -515.679387876 -515.679387876 Force two-norm initial, final = 0.314243 9.56913e-07 Force max component initial, final = 0.259448 2.79078e-07 Final line search alpha, max atom move = 1 2.79078e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8729 | 0.8729 | 0.8729 | 0.0 | 88.51 Neigh | 0.0065401 | 0.0065401 | 0.0065401 | 0.0 | 0.66 Comm | 0.014696 | 0.014696 | 0.014696 | 0.0 | 1.49 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.015624 | 0.015624 | 0.015624 | 0.0 | 1.58 Other | | 0.07634 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24917 ave 24917 max 24917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24917 Ave neighs/atom = 214.802 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 : 864215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864215 -515.72742 -515.72742 -99.263103 287.58996 -405.45013 -179.92913 -515.72742 0 864300 -515.72775 -515.72775 0.36294872 0.0068065066 0.59573575 0.48630391 -515.72775 0 864400 -515.72775 -515.72775 0.46211278 0.066389025 0.65259759 0.66735172 -515.72775 0 864500 -515.72775 -515.72775 0.024056466 -0.031196623 0.062243321 0.0411227 -515.72775 0 864600 -515.72775 -515.72775 -0.094601677 -0.10058378 -0.089385259 -0.093835988 -515.72775 0 864700 -515.72775 -515.72775 -1.0040973e-06 1.2582894e-05 -3.5867898e-06 -1.2008396e-05 -515.72775 0 864724 -515.72775 -515.72775 8.2333875e-06 0.00011587734 -0.0001036396 1.2462424e-05 -515.72775 0 Loop time of 0.776198 on 1 procs for 509 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.727420765 -515.727751765 -515.727751765 Force two-norm initial, final = 0.426653 1.25984e-07 Force max component initial, final = 0.320282 9.15158e-08 Final line search alpha, max atom move = 1 9.15158e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66306 | 0.66306 | 0.66306 | 0.0 | 85.42 Neigh | 0.014831 | 0.014831 | 0.014831 | 0.0 | 1.91 Comm | 0.017502 | 0.017502 | 0.017502 | 0.0 | 2.25 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.08 Other | | 0.08006 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24918 ave 24918 max 24918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24918 Ave neighs/atom = 214.81 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 : 864724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864724 -515.77802 -515.77802 -91.203229 402.85198 -468.39054 -208.07112 -515.77802 0 864800 -515.77838 -515.77838 8.2391553 24.611671 -6.3633467 6.4691419 -515.77838 0 864900 -515.77838 -515.77838 0.26587645 0.85644205 -0.18904514 0.13023243 -515.77838 0 865000 -515.77838 -515.77838 -0.11521229 -0.32042901 0.24597336 -0.27118123 -515.77838 0 865100 -515.77838 -515.77838 0.1220178 0.16534519 0.090155238 0.11055297 -515.77838 0 865200 -515.77838 -515.77838 0.0068273644 0.0075845869 0.0086228442 0.0042746622 -515.77838 0 865300 -515.77838 -515.77838 0.00020216772 0.00025266154 0.00026309059 9.0751046e-05 -515.77838 0 865400 -515.77838 -515.77838 1.015394e-05 1.7456812e-05 1.0104038e-05 2.9009715e-06 -515.77838 0 865427 -515.77838 -515.77838 -1.4864308e-06 -1.2449961e-06 -1.0765481e-06 -2.1377483e-06 -515.77838 0 Loop time of 0.99928 on 1 procs for 703 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.778017234 -515.778380577 -515.778380577 Force two-norm initial, final = 0.521926 2.3542e-09 Force max component initial, final = 0.369973 1.68858e-09 Final line search alpha, max atom move = 1 1.68858e-09 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84413 | 0.84413 | 0.84413 | 0.0 | 84.47 Neigh | 0.027057 | 0.027057 | 0.027057 | 0.0 | 2.71 Comm | 0.024842 | 0.024842 | 0.024842 | 0.0 | 2.49 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.08 Other | | 0.1023 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24906 ave 24906 max 24906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24906 Ave neighs/atom = 214.707 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865427 -515.82271 -515.82271 -70.05511 495.07527 -513.21952 -192.02108 -515.82271 0 865500 -515.82302 -515.82302 -0.79184919 -0.86696697 -5.8387821 4.3302015 -515.82302 0 865600 -515.82302 -515.82302 1.3731064 2.6416927 0.80388434 0.67374212 -515.82302 0 865700 -515.82302 -515.82302 -0.28091139 0.6518543 -1.0989382 -0.39565025 -515.82302 0 865800 -515.82302 -515.82302 -0.026375084 -0.26869827 -0.03336235 0.22293537 -515.82302 0 865900 -515.82302 -515.82302 -0.00028691735 -0.0062936452 -0.0018729859 0.0073058791 -515.82302 0 865971 -515.82302 -515.82302 -5.6768236e-05 -0.0001638862 0.00060934013 -0.00061575864 -515.82302 0 Loop time of 0.838918 on 1 procs for 544 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.822711815 -515.823022731 -515.823022731 Force two-norm initial, final = 0.58757 6.98861e-07 Force max component initial, final = 0.405352 4.8635e-07 Final line search alpha, max atom move = 1 4.8635e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7356 | 0.7356 | 0.7356 | 0.0 | 87.68 Neigh | 0.020961 | 0.020961 | 0.020961 | 0.0 | 2.50 Comm | 0.019009 | 0.019009 | 0.019009 | 0.0 | 2.27 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.08 Other | | 0.06254 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 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 : 865971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865971 -515.85235 -515.85235 -38.475794 550.22753 -536.04389 -129.61102 -515.85235 0 866000 -515.85255 -515.85255 -7.6774509 -2.1575338 -29.994367 9.1195482 -515.85255 0 866100 -515.85255 -515.85255 0.6455712 2.1462724 -0.23611077 0.026551956 -515.85255 0 866200 -515.85255 -515.85255 -0.10794608 -0.64808224 0.35357425 -0.029330251 -515.85255 0 866300 -515.85255 -515.85255 -0.62585942 0.11005644 -1.414887 -0.57274769 -515.85255 0 866400 -515.85255 -515.85255 -0.00012434176 -0.0010636068 -0.0021218636 0.0028124451 -515.85255 0 866500 -515.85255 -515.85255 -2.1486901e-05 -8.2296104e-05 4.3772037e-06 1.3458199e-05 -515.85255 0 866509 -515.85255 -515.85255 1.0488478e-06 8.6285652e-06 -7.5018658e-06 2.019844e-06 -515.85255 0 Loop time of 0.983435 on 1 procs for 538 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.852345849 -515.852550599 -515.852550599 Force two-norm initial, final = 0.616886 1.23347e-08 Force max component initial, final = 0.434556 6.81248e-09 Final line search alpha, max atom move = 1 6.81248e-09 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86712 | 0.86712 | 0.86712 | 0.0 | 88.17 Neigh | 0.010993 | 0.010993 | 0.010993 | 0.0 | 1.12 Comm | 0.02117 | 0.02117 | 0.02117 | 0.0 | 2.15 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.06 Other | | 0.08336 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 866509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866509 -515.85778 -515.85778 -0.077893656 557.6092 -533.96867 -23.874205 -515.85778 0 866600 -515.85791 -515.85791 0.10910196 -0.47054387 1.8152584 -1.0174086 -515.85791 0 866700 -515.85791 -515.85791 -0.037204838 -0.36569313 -0.99814991 1.2522285 -515.85791 0 866800 -515.85791 -515.85791 -0.088215143 0.54588991 -0.24176737 -0.56876797 -515.85791 0 866900 -515.85791 -515.85791 0.036650689 0.09566205 -0.092997 0.10728702 -515.85791 0 867000 -515.85791 -515.85791 0.0045229429 0.0054219992 0.0043851857 0.0037616438 -515.85791 0 867100 -515.85791 -515.85791 1.0816456e-05 7.1509976e-06 7.3072032e-07 2.4567649e-05 -515.85791 0 867200 -515.85791 -515.85791 -3.9806467e-09 -6.1856699e-10 -8.5219927e-09 -2.8013804e-09 -515.85791 0 867207 -515.85791 -515.85791 1.4754456e-08 1.3437876e-08 3.9188051e-08 -8.3625597e-09 -515.85791 0 Loop time of 1.66121 on 1 procs for 698 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.857783744 -515.857908337 -515.857908337 Force two-norm initial, final = 0.610147 3.73668e-11 Force max component initial, final = 0.440371 3.09569e-11 Final line search alpha, max atom move = 1 3.09569e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4274 | 1.4274 | 1.4274 | 0.0 | 85.92 Neigh | 0.0036709 | 0.0036709 | 0.0036709 | 0.0 | 0.22 Comm | 0.070757 | 0.070757 | 0.070757 | 0.0 | 4.26 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.05 Other | | 0.1584 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24919 ave 24919 max 24919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24919 Ave neighs/atom = 214.819 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 : 867207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867207 -515.83102 -515.83102 41.67187 513.00232 -505.78818 117.80147 -515.83102 0 867300 -515.8312 -515.8312 5.0248418 4.7402665 3.2813727 7.0528862 -515.8312 0 867400 -515.8312 -515.8312 -1.9458911 -1.565072 -2.6411342 -1.631467 -515.8312 0 867500 -515.8312 -515.8312 -0.43331938 -0.35687149 -1.7664168 0.82333012 -515.8312 0 867600 -515.8312 -515.8312 -0.21133971 -0.26814586 -0.17134145 -0.19453184 -515.8312 0 867700 -515.8312 -515.8312 0.00016498459 -0.0032398659 0.0078536095 -0.0041187898 -515.8312 0 867800 -515.8312 -515.8312 7.8620729e-05 7.0702051e-05 7.9540174e-05 8.5619962e-05 -515.8312 0 867900 -515.8312 -515.8312 7.473164e-07 7.8379497e-07 9.2916398e-07 5.2899027e-07 -515.8312 0 868000 -515.8312 -515.8312 1.0944944e-09 2.133917e-09 5.2332402e-09 -4.083674e-09 -515.8312 0 868005 -515.8312 -515.8312 -2.0989006e-09 -1.6664821e-09 -1.7885744e-09 -2.8416454e-09 -515.8312 0 Loop time of 1.62855 on 1 procs for 798 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.831018542 -515.83120101 -515.83120101 Force two-norm initial, final = 0.578207 4.5858e-12 Force max component initial, final = 0.405141 2.24414e-12 Final line search alpha, max atom move = 1 2.24414e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4023 | 1.4023 | 1.4023 | 0.0 | 86.11 Neigh | 0.033576 | 0.033576 | 0.033576 | 0.0 | 2.06 Comm | 0.025214 | 0.025214 | 0.025214 | 0.0 | 1.55 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.05 Other | | 0.1664 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24904 ave 24904 max 24904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24904 Ave neighs/atom = 214.69 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 : 868005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868005 -515.76628 -515.76628 84.334535 420.46797 -452.51062 285.04626 -515.76628 0 868100 -515.76677 -515.76677 -1.3907839 -1.0209125 -1.7414934 -1.4099458 -515.76677 0 868200 -515.76677 -515.76677 0.27116372 0.89630446 -0.83743785 0.75462455 -515.76677 0 868300 -515.76677 -515.76677 0.92636932 1.4656484 0.66328433 0.65017517 -515.76677 0 868400 -515.76677 -515.76677 -0.86305226 -1.41309 -0.40075913 -0.77530761 -515.76677 0 868500 -515.76677 -515.76677 -0.049044782 -0.10423626 -0.049629373 0.0067312929 -515.76677 0 868600 -515.76677 -515.76677 0.00085600584 0.0010845656 0.00046548764 0.0010179642 -515.76677 0 868700 -515.76677 -515.76677 -1.8573783e-06 -5.3674495e-06 4.9521117e-06 -5.1567971e-06 -515.76677 0 868800 -515.76677 -515.76677 -1.1315883e-08 -6.2086771e-08 -3.2935819e-09 3.1432706e-08 -515.76677 0 868817 -515.76677 -515.76677 1.6625275e-09 4.9056763e-09 5.4050713e-09 -5.323165e-09 -515.76677 0 Loop time of 1.55863 on 1 procs for 812 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.766275425 -515.766771461 -515.766771461 Force two-norm initial, final = 0.546229 1.30588e-11 Force max component initial, final = 0.35738 4.27003e-12 Final line search alpha, max atom move = 1 4.27003e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3508 | 1.3508 | 1.3508 | 0.0 | 86.67 Neigh | 0.021051 | 0.021051 | 0.021051 | 0.0 | 1.35 Comm | 0.066269 | 0.066269 | 0.066269 | 0.0 | 4.25 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.05 Other | | 0.1194 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24909 ave 24909 max 24909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24909 Ave neighs/atom = 214.733 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868817 -515.66094 -515.66094 127.03132 292.37636 -377.5221 466.2397 -515.66094 0 868900 -515.66209 -515.66209 5.410126 9.9643325 -10.565579 16.831624 -515.66209 0 869000 -515.6621 -515.6621 -3.111114 1.4731672 -5.8520866 -4.9544226 -515.6621 0 869100 -515.6621 -515.6621 -0.043358763 -0.0071767543 -0.046650127 -0.076249406 -515.6621 0 869200 -515.6621 -515.6621 0.11931189 0.085748021 0.15137636 0.12081128 -515.6621 0 869300 -515.6621 -515.6621 0.00059651493 -0.0044982958 -0.0079564434 0.014244284 -515.6621 0 869400 -515.6621 -515.6621 6.7755983e-06 5.9561494e-05 -9.0413146e-05 5.1178447e-05 -515.6621 0 869420 -515.6621 -515.6621 0.00010589618 0.00014249151 4.9383897e-05 0.00012581314 -515.6621 0 Loop time of 1.35486 on 1 procs for 603 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.660939073 -515.662098474 -515.662098474 Force two-norm initial, final = 0.550056 1.55471e-07 Force max component initial, final = 0.368251 1.12548e-07 Final line search alpha, max atom move = 1 1.12548e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1717 | 1.1717 | 1.1717 | 0.0 | 86.48 Neigh | 0.047659 | 0.047659 | 0.047659 | 0.0 | 3.52 Comm | 0.021399 | 0.021399 | 0.021399 | 0.0 | 1.58 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.05 Other | | 0.1132 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24909 ave 24909 max 24909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24909 Ave neighs/atom = 214.733 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869420 -515.51615 -515.51615 170.65457 147.84691 -286.36931 650.48611 -515.51615 0 869500 -515.51835 -515.51835 -1.7788243 22.765915 -10.730608 -17.37178 -515.51835 0 869600 -515.51837 -515.51837 0.74015431 2.8537038 -1.2700974 0.63685645 -515.51837 0 869700 -515.51837 -515.51837 0.44746448 1.1706734 -0.24498131 0.41670137 -515.51837 0 869800 -515.51837 -515.51837 -0.0024006946 0.033201342 -0.030663588 -0.0097398378 -515.51837 0 869900 -515.51837 -515.51837 0.028586839 0.023558105 0.059718071 0.002484341 -515.51837 0 870000 -515.51837 -515.51837 2.2273494e-05 0.00032873949 0.000616477 -0.00087839601 -515.51837 0 870100 -515.51837 -515.51837 -6.7266163e-07 -1.706791e-07 2.7900619e-06 -4.6373677e-06 -515.51837 0 870200 -515.51837 -515.51837 3.1705448e-09 3.9179658e-08 -2.2191606e-08 -7.4764168e-09 -515.51837 0 870219 -515.51837 -515.51837 -4.3334631e-09 5.0213123e-09 -1.7062839e-08 -9.58862e-10 -515.51837 0 Loop time of 1.89019 on 1 procs for 799 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.516154134 -515.518373405 -515.518373405 Force two-norm initial, final = 0.613058 1.46833e-11 Force max component initial, final = 0.513838 1.34821e-11 Final line search alpha, max atom move = 1 1.34821e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5679 | 1.5679 | 1.5679 | 0.0 | 82.95 Neigh | 0.072126 | 0.072126 | 0.072126 | 0.0 | 3.82 Comm | 0.055179 | 0.055179 | 0.055179 | 0.0 | 2.92 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.05 Other | | 0.1939 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870219 -515.33701 -515.33701 217.98073 10.23129 -186.13485 829.84576 -515.33701 0 870300 -515.34062 -515.34062 11.047524 10.572007 9.3870279 13.183538 -515.34062 0 870400 -515.34067 -515.34067 -0.043844006 -0.44849404 -0.042462063 0.35942409 -515.34067 0 870500 -515.34067 -515.34067 -0.05032356 -0.067719573 -0.047442177 -0.035808932 -515.34067 0 870600 -515.34067 -515.34067 2.6420394e-06 -2.1183551e-05 1.9868127e-05 9.241543e-06 -515.34067 0 870700 -515.34067 -515.34067 9.2310626e-08 1.5849096e-07 1.6212611e-08 1.0222831e-07 -515.34067 0 870769 -515.34067 -515.34067 -3.2680135e-09 -2.6723716e-09 1.6281073e-09 -8.7597762e-09 -515.34067 0 Loop time of 1.34185 on 1 procs for 550 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.337005989 -515.340672944 -515.340672944 Force two-norm initial, final = 0.725504 1.0863e-11 Force max component initial, final = 0.655638 6.9201e-12 Final line search alpha, max atom move = 1 6.9201e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1652 | 1.1652 | 1.1652 | 0.0 | 86.84 Neigh | 0.047106 | 0.047106 | 0.047106 | 0.0 | 3.51 Comm | 0.060287 | 0.060287 | 0.060287 | 0.0 | 4.49 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.05 Other | | 0.06848 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24880 ave 24880 max 24880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24880 Ave neighs/atom = 214.483 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870769 -515.13229 -515.13229 273.99581 -95.421176 -84.5735 1001.9821 -515.13229 0 870800 -515.13743 -515.13743 -204.26245 -441.84229 -82.901574 -88.043494 -515.13743 0 870900 -515.13774 -515.13774 17.060995 19.749594 -3.6845054 35.117897 -515.13774 0 871000 -515.13775 -515.13775 -1.6424044 -1.1308959 0.24179055 -4.0381079 -515.13775 0 871100 -515.13775 -515.13775 -0.014220876 -0.72656016 -0.0088827151 0.69278025 -515.13775 0 871200 -515.13775 -515.13775 0.01737446 -0.048885512 -0.0017204107 0.1027293 -515.13775 0 871300 -515.13775 -515.13775 8.6709355e-05 -0.0006664239 0.00024967571 0.00067687626 -515.13775 0 871330 -515.13775 -515.13775 0.00051861253 0.00057695063 0.00032759144 0.00065129554 -515.13775 0 Loop time of 1.36231 on 1 procs for 561 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.132287277 -515.137746207 -515.137746207 Force two-norm initial, final = 0.861389 1.23626e-06 Force max component initial, final = 0.791839 5.14649e-07 Final line search alpha, max atom move = 1 5.14649e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1673 | 1.1673 | 1.1673 | 0.0 | 85.68 Neigh | 0.092601 | 0.092601 | 0.092601 | 0.0 | 6.80 Comm | 0.020617 | 0.020617 | 0.020617 | 0.0 | 1.51 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.012819 | 0.012819 | 0.012819 | 0.0 | 0.94 Other | | 0.06886 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871330 -514.91396 -514.91396 341.96226 -148.17153 8.9498989 1165.1084 -514.91396 0 871400 -514.92129 -514.92129 37.633522 154.3764 -12.602001 -28.87383 -514.92129 0 871500 -514.92146 -514.92146 1.5963471 12.897061 0.97275264 -9.0807727 -514.92146 0 871600 -514.92147 -514.92147 0.35813961 -0.37878109 -1.7471101 3.20031 -514.92147 0 871700 -514.92147 -514.92147 0.11207815 -0.63503515 0.095509941 0.87575965 -514.92147 0 871800 -514.92147 -514.92147 0.0555932 0.14743542 -0.041963686 0.061307867 -514.92147 0 871900 -514.92147 -514.92147 -0.00012407767 0.00032637828 -0.00049315907 -0.00020545222 -514.92147 0 872000 -514.92147 -514.92147 -9.8501401e-05 -7.8890239e-05 -0.00010546659 -0.00011114737 -514.92147 0 872100 -514.92147 -514.92147 -1.3924804e-07 -2.4136631e-07 1.3429881e-06 -1.5193659e-06 -514.92147 0 872155 -514.92147 -514.92147 -4.2834915e-08 -6.2126832e-08 -4.4440114e-08 -2.1937798e-08 -514.92147 0 Loop time of 2.00107 on 1 procs for 825 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.913959617 -514.921466669 -514.921466669 Force two-norm initial, final = 0.997295 6.34737e-11 Force max component initial, final = 0.921074 4.91472e-11 Final line search alpha, max atom move = 1 4.91472e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7347 | 1.7347 | 1.7347 | 0.0 | 86.69 Neigh | 0.10693 | 0.10693 | 0.10693 | 0.0 | 5.34 Comm | 0.029726 | 0.029726 | 0.029726 | 0.0 | 1.49 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.04 Other | | 0.1287 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872155 -514.69611 -514.69611 414.04657 -141.71084 85.056532 1298.794 -514.69611 0 872200 -514.70509 -514.70509 -43.727482 -40.200365 -17.64537 -73.336711 -514.70509 0 872300 -514.7056 -514.7056 4.4404492 -6.8594033 7.8225922 12.358159 -514.7056 0 872400 -514.70563 -514.70563 -2.5102408 -0.46532091 -3.1630314 -3.9023701 -514.70563 0 872500 -514.70563 -514.70563 0.0060264734 0.043662557 0.0028548329 -0.02843797 -514.70563 0 872600 -514.70563 -514.70563 1.3695445e-06 -1.2815731e-05 3.8936037e-05 -2.2011672e-05 -514.70563 0 872700 -514.70563 -514.70563 2.5744775e-08 2.1302502e-08 -3.7658462e-08 9.3590284e-08 -514.70563 0 872778 -514.70563 -514.70563 -2.1486415e-09 6.4804148e-09 -1.3280135e-08 3.5379589e-10 -514.70563 0 Loop time of 0.99984 on 1 procs for 623 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.696106527 -514.705629724 -514.705629724 Force two-norm initial, final = 1.10635 1.24533e-11 Force max component initial, final = 1.02725 1.05083e-11 Final line search alpha, max atom move = 1 1.05083e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81933 | 0.81933 | 0.81933 | 0.0 | 81.95 Neigh | 0.078507 | 0.078507 | 0.078507 | 0.0 | 7.85 Comm | 0.023523 | 0.023523 | 0.023523 | 0.0 | 2.35 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.08 Other | | 0.07756 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24780 ave 24780 max 24780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24780 Ave neighs/atom = 213.621 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872778 -514.73398 -514.73398 -72.613199 -24.473259 36.479919 -229.84626 -514.73398 0 872800 -514.73416 -514.73416 17.331182 30.076088 3.6645331 18.252925 -514.73416 0 872900 -514.73419 -514.73419 0.45464367 -0.29150986 1.2197048 0.43573605 -514.73419 0 873000 -514.73419 -514.73419 1.9494891 2.5385424 0.17427947 3.1356455 -514.73419 0 873100 -514.73419 -514.73419 1.4928716 2.9562014 1.476004 0.046409452 -514.73419 0 873200 -514.73419 -514.73419 -0.00044621271 -0.012806593 0.0048921115 0.0065758434 -514.73419 0 873276 -514.73419 -514.73419 -0.0048775739 0.00054605913 -0.011763448 -0.0034153331 -514.73419 0 Loop time of 1.05064 on 1 procs for 498 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.733976525 -514.734193018 -514.734193018 Force two-norm initial, final = 0.192107 1.03501e-05 Force max component initial, final = 0.181903 9.30877e-06 Final line search alpha, max atom move = 1 9.30877e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86225 | 0.86225 | 0.86225 | 0.0 | 82.07 Neigh | 0.038862 | 0.038862 | 0.038862 | 0.0 | 3.70 Comm | 0.059777 | 0.059777 | 0.059777 | 0.0 | 5.69 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.06 Other | | 0.08894 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24780 ave 24780 max 24780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24780 Ave neighs/atom = 213.621 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 : 873276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873276 -514.52289 -514.52289 451.43863 -107.87489 125.9394 1336.2514 -514.52289 0 873300 -514.53194 -514.53194 56.453988 146.82946 20.134263 2.3982384 -514.53194 0 873400 -514.53321 -514.53321 14.011869 12.759253 16.161539 13.114815 -514.53321 0 873500 -514.53324 -514.53324 -0.35187461 -4.7759312 0.23636637 3.483941 -514.53324 0 873600 -514.53324 -514.53324 0.51642726 0.8743047 0.063411037 0.61156605 -514.53324 0 873700 -514.53324 -514.53324 0.53048792 0.34087861 0.040581832 1.2100033 -514.53324 0 873800 -514.53324 -514.53324 0.012692068 0.081081518 -0.016866431 -0.026138883 -514.53324 0 873900 -514.53324 -514.53324 -0.0087546015 -0.020073031 -0.01070596 0.0045151865 -514.53324 0 874000 -514.53324 -514.53324 0.00022679022 0.0021568182 -0.0017039523 0.0002275047 -514.53324 0 874100 -514.53324 -514.53324 4.4617895e-07 3.6714197e-07 5.3423332e-07 4.3716155e-07 -514.53324 0 874200 -514.53324 -514.53324 -2.0761875e-09 -3.5519244e-09 -2.7589975e-09 8.2359384e-11 -514.53324 0 874211 -514.53324 -514.53324 -6.5393432e-09 -9.6050579e-09 3.6662163e-10 -1.0379593e-08 -514.53324 0 Loop time of 1.92717 on 1 procs for 935 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.522885278 -514.533239317 -514.533239317 Force two-norm initial, final = 1.13372 1.18197e-11 Force max component initial, final = 1.05742 8.21391e-12 Final line search alpha, max atom move = 1 8.21391e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6153 | 1.6153 | 1.6153 | 0.0 | 83.82 Neigh | 0.068726 | 0.068726 | 0.068726 | 0.0 | 3.57 Comm | 0.056937 | 0.056937 | 0.056937 | 0.0 | 2.95 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.02 Modify | 0.0012932 | 0.0012932 | 0.0012932 | 0.0 | 0.07 Other | | 0.1846 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24776 ave 24776 max 24776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24776 Ave neighs/atom = 213.586 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874211 -514.34502 -514.34502 492.26635 -15.936838 154.41588 1338.32 -514.34502 0 874300 -514.35573 -514.35573 -2.5487509 7.4092397 7.1373754 -22.192868 -514.35573 0 874400 -514.35594 -514.35594 -32.031501 -58.05413 -26.189409 -11.850962 -514.35594 0 874500 -514.35595 -514.35595 0.03028306 1.8783029 -0.84720304 -0.94025063 -514.35595 0 874600 -514.35595 -514.35595 0.0092425154 0.010965919 0.01288142 0.0038802066 -514.35595 0 874616 -514.35595 -514.35595 0.016479806 -0.063999005 0.032172405 0.081266017 -514.35595 0 Loop time of 0.59469 on 1 procs for 405 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.345018762 -514.355950438 -514.355950438 Force two-norm initial, final = 1.131 8.61015e-05 Force max component initial, final = 1.05982 6.43604e-05 Final line search alpha, max atom move = 1 6.43604e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47488 | 0.47488 | 0.47488 | 0.0 | 79.85 Neigh | 0.051737 | 0.051737 | 0.051737 | 0.0 | 8.70 Comm | 0.018833 | 0.018833 | 0.018833 | 0.0 | 3.17 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.08 Other | | 0.0486 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24740 ave 24740 max 24740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24740 Ave neighs/atom = 213.276 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874616 -514.19968 -514.19968 509.85978 97.000376 166.09982 1266.4791 -514.19968 0 874700 -514.20997 -514.20997 8.0820037 8.5226793 7.8127512 7.9105806 -514.20997 0 874800 -514.21009 -514.21009 3.2300337 3.8557685 3.9885319 1.8458008 -514.21009 0 874900 -514.2101 -514.2101 -0.50078868 -2.0930018 -1.3881937 1.9788294 -514.2101 0 875000 -514.2101 -514.2101 -0.35445364 0.0899079 -2.674744 1.5214752 -514.2101 0 875100 -514.2101 -514.2101 0.25547874 0.20746153 0.400061 0.1589137 -514.2101 0 875200 -514.2101 -514.2101 0.050520499 0.12742614 -0.0078121553 0.031947513 -514.2101 0 875233 -514.2101 -514.2101 -0.023084943 -0.021354918 -0.016510683 -0.031389227 -514.2101 0 Loop time of 1.13795 on 1 procs for 617 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.199677749 -514.210099477 -514.210099477 Force two-norm initial, final = 1.07205 7.83112e-05 Force max component initial, final = 1.00378 2.48816e-05 Final line search alpha, max atom move = 1 2.48816e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92531 | 0.92531 | 0.92531 | 0.0 | 81.31 Neigh | 0.08878 | 0.08878 | 0.08878 | 0.0 | 7.80 Comm | 0.0266 | 0.0266 | 0.0266 | 0.0 | 2.34 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.07 Other | | 0.09626 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24728 ave 24728 max 24728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24728 Ave neighs/atom = 213.172 Neighbor list builds = 87 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875233 -514.09017 -514.09017 493.08793 198.22971 159.09917 1121.9349 -514.09017 0 875300 -514.0986 -514.0986 44.920193 31.601583 14.221323 88.937672 -514.0986 0 875400 -514.0989 -514.0989 0.87845448 0.99302021 1.0358 0.60654325 -514.0989 0 875500 -514.0989 -514.0989 -2.03379 -3.211912 -3.0997633 0.21030524 -514.0989 0 875600 -514.0989 -514.0989 0.080845225 0.13099684 -0.047750934 0.15928977 -514.0989 0 875700 -514.0989 -514.0989 0.010604391 0.020181851 0.020530789 -0.0088994682 -514.0989 0 875800 -514.0989 -514.0989 0.00049532686 0.0059775359 -0.0039886031 -0.00050295227 -514.0989 0 875900 -514.0989 -514.0989 2.0731771e-05 4.9466163e-06 -9.2435927e-06 6.649229e-05 -514.0989 0 876000 -514.0989 -514.0989 -4.3384208e-08 2.1962294e-07 -2.4014974e-07 -1.0962582e-07 -514.0989 0 876019 -514.0989 -514.0989 -2.5367148e-07 -2.8367731e-07 -2.4507016e-07 -2.3226698e-07 -514.0989 0 Loop time of 1.238 on 1 procs for 786 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.090165769 -514.098901597 -514.098901597 Force two-norm initial, final = 0.959429 3.65609e-10 Force max component initial, final = 0.890036 2.25236e-10 Final line search alpha, max atom move = 1 2.25236e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99846 | 0.99846 | 0.99846 | 0.0 | 80.65 Neigh | 0.057057 | 0.057057 | 0.057057 | 0.0 | 4.61 Comm | 0.032044 | 0.032044 | 0.032044 | 0.0 | 2.59 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.08 Other | | 0.1492 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24728 ave 24728 max 24728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24728 Ave neighs/atom = 213.172 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876019 -514.01493 -514.01493 438.8508 263.4326 136.60419 916.5156 -514.01493 0 876100 -514.02105 -514.02105 24.499521 43.239776 18.555281 11.703505 -514.02105 0 876200 -514.02113 -514.02113 -7.6611756 -2.9509219 -19.199856 -0.8327489 -514.02113 0 876300 -514.02113 -514.02113 -2.1147763 1.2046352 -6.8614957 -0.68746857 -514.02113 0 876400 -514.02113 -514.02113 -0.94063293 -1.1284597 -1.1172448 -0.57619428 -514.02113 0 876500 -514.02113 -514.02113 -0.53873185 -0.34964171 -1.0058657 -0.26068813 -514.02113 0 876600 -514.02113 -514.02113 -0.10368425 0.060198612 -0.36433493 -0.0069164231 -514.02113 0 876700 -514.02113 -514.02113 -0.012071174 0.017912379 -0.0081711874 -0.045954713 -514.02113 0 876800 -514.02113 -514.02113 -0.0021877021 -0.0078516516 0.0055840262 -0.004295481 -514.02113 0 876900 -514.02113 -514.02113 -9.5815708e-06 -7.242855e-06 -1.1932526e-05 -9.5693313e-06 -514.02113 0 877000 -514.02113 -514.02113 -2.6868509e-08 4.1836747e-09 -7.0279188e-08 -1.4510014e-08 -514.02113 0 877094 -514.02113 -514.02113 -3.0857019e-08 -9.3009406e-09 -2.8748079e-08 -5.4522038e-08 -514.02113 0 Loop time of 1.52876 on 1 procs for 1075 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.014926722 -514.021134022 -514.021134022 Force two-norm initial, final = 0.800384 5.01069e-11 Force max component initial, final = 0.727749 4.32995e-11 Final line search alpha, max atom move = 1 4.32995e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2699 | 1.2699 | 1.2699 | 0.0 | 83.07 Neigh | 0.082083 | 0.082083 | 0.082083 | 0.0 | 5.37 Comm | 0.043137 | 0.043137 | 0.043137 | 0.0 | 2.82 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.02 Modify | 0.0012887 | 0.0012887 | 0.0012887 | 0.0 | 0.08 Other | | 0.1321 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24722 ave 24722 max 24722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24722 Ave neighs/atom = 213.121 Neighbor list builds = 134 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877094 -513.96906 -513.96906 341.04936 258.94352 99.997222 664.20734 -513.96906 0 877100 -513.9705 -513.9705 14.232738 45.758335 22.551664 -25.611784 -513.9705 0 877200 -513.97248 -513.97248 -13.958315 -11.280725 -11.873566 -18.720654 -513.97248 0 877300 -513.9725 -513.9725 6.6017853 1.8490695 10.164754 7.7915321 -513.9725 0 877400 -513.9725 -513.9725 0.24941136 0.22687324 0.21809521 0.30326562 -513.9725 0 877500 -513.9725 -513.9725 -0.0026819923 0.001613837 0.007990646 -0.01765046 -513.9725 0 877600 -513.9725 -513.9725 -1.5753505e-05 -0.00074625686 0.00026165547 0.00043734088 -513.9725 0 877700 -513.9725 -513.9725 -0.00011252642 -0.00012067461 -0.00010236642 -0.00011453822 -513.9725 0 877708 -513.9725 -513.9725 9.4247134e-06 0.00055852093 -0.00026935682 -0.00026088997 -513.9725 0 Loop time of 1.26204 on 1 procs for 614 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.969056066 -513.972497967 -513.972497967 Force two-norm initial, final = 0.59591 5.42137e-07 Force max component initial, final = 0.527848 4.44101e-07 Final line search alpha, max atom move = 1 4.44101e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0688 | 1.0688 | 1.0688 | 0.0 | 84.69 Neigh | 0.050853 | 0.050853 | 0.050853 | 0.0 | 4.03 Comm | 0.024858 | 0.024858 | 0.024858 | 0.0 | 1.97 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.06 Other | | 0.1166 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24702 ave 24702 max 24702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24702 Ave neighs/atom = 212.948 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877708 -513.94657 -513.94657 203.65923 178.72922 52.946261 379.30222 -513.94657 0 877800 -513.94773 -513.94773 12.155727 -10.47545 68.766913 -21.824284 -513.94773 0 877900 -513.94776 -513.94776 -2.8189308 6.5972167 -4.5189849 -10.535024 -513.94776 0 878000 -513.94776 -513.94776 0.5641522 -0.29596244 0.4979397 1.4904793 -513.94776 0 878100 -513.94776 -513.94776 0.0014890747 0.033563237 -0.05375043 0.024654417 -513.94776 0 878200 -513.94776 -513.94776 0.0093836214 -0.01735433 0.048509972 -0.0030047776 -513.94776 0 878300 -513.94776 -513.94776 4.2277903e-06 0.00048472243 -0.00031275066 -0.0001592884 -513.94776 0 878400 -513.94776 -513.94776 -1.0267389e-05 -1.219423e-05 -1.0410388e-05 -8.1975504e-06 -513.94776 0 878490 -513.94776 -513.94776 1.3700484e-07 -2.692932e-08 5.9401508e-07 -1.5607124e-07 -513.94776 0 Loop time of 1.35974 on 1 procs for 782 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.946574757 -513.947764836 -513.947764836 Force two-norm initial, final = 0.349114 4.90537e-10 Force max component initial, final = 0.301629 4.72555e-10 Final line search alpha, max atom move = 1 4.72555e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1528 | 1.1528 | 1.1528 | 0.0 | 84.78 Neigh | 0.056725 | 0.056725 | 0.056725 | 0.0 | 4.17 Comm | 0.045848 | 0.045848 | 0.045848 | 0.0 | 3.37 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.07 Other | | 0.1032 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24689 ave 24689 max 24689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24689 Ave neighs/atom = 212.836 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878490 -513.94302 -513.94302 42.411075 49.13155 0.33495032 77.766726 -513.94302 0 878500 -513.94307 -513.94307 5.6051053 -7.841977 40.942541 -16.285248 -513.94307 0 878600 -513.94312 -513.94312 -1.1221556 3.9856158 -3.0582774 -4.2938053 -513.94312 0 878700 -513.94312 -513.94312 -1.281629 -2.248398 1.1978555 -2.7943445 -513.94312 0 878800 -513.94312 -513.94312 -0.018815709 -0.054623883 -0.038712647 0.036889402 -513.94312 0 878900 -513.94312 -513.94312 -0.00091425256 -0.0016810277 0.013352489 -0.014414219 -513.94312 0 879000 -513.94312 -513.94312 -4.118978e-05 -5.9163e-05 -2.3562066e-05 -4.0844274e-05 -513.94312 0 879100 -513.94312 -513.94312 -7.1813737e-08 -2.1308374e-07 -1.2924074e-07 1.2688327e-07 -513.94312 0 879134 -513.94312 -513.94312 -1.0572444e-08 -7.0359061e-08 -5.1455848e-08 9.0097576e-08 -513.94312 0 Loop time of 0.895334 on 1 procs for 644 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.943020928 -513.943122177 -513.943122177 Force two-norm initial, final = 0.0780688 1.21319e-10 Force max component initial, final = 0.0618658 7.16764e-11 Final line search alpha, max atom move = 1 7.16764e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77956 | 0.77956 | 0.77956 | 0.0 | 87.07 Neigh | 0.016329 | 0.016329 | 0.016329 | 0.0 | 1.82 Comm | 0.036732 | 0.036732 | 0.036732 | 0.0 | 4.10 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.07 Other | | 0.0619 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24669 ave 24669 max 24669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24669 Ave neighs/atom = 212.664 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879134 -513.95723 -513.95723 -124.11887 -94.048916 -53.217955 -225.08974 -513.95723 0 879200 -513.95764 -513.95764 32.371045 30.798475 99.002693 -32.688033 -513.95764 0 879300 -513.95769 -513.95769 2.0184902 1.0435 2.9653356 2.0466351 -513.95769 0 879400 -513.9577 -513.9577 0.016037512 0.21536633 -0.094793464 -0.072460332 -513.9577 0 879500 -513.9577 -513.9577 -0.0066530733 -0.0010994076 0.0035803398 -0.022440152 -513.9577 0 879600 -513.9577 -513.9577 -0.00014826726 -0.00091830059 0.00027019626 0.00020330255 -513.9577 0 879700 -513.9577 -513.9577 -1.1261376e-06 -7.3907935e-07 -2.9238604e-06 2.8452695e-07 -513.9577 0 879800 -513.9577 -513.9577 -2.302191e-08 5.3480743e-08 -4.1922994e-08 -8.0623478e-08 -513.9577 0 879860 -513.9577 -513.9577 -2.9327164e-08 -1.3206638e-09 -3.0026533e-08 -5.6634296e-08 -513.9577 0 Loop time of 1.33056 on 1 procs for 726 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.957228245 -513.957697029 -513.957697029 Force two-norm initial, final = 0.206914 5.21875e-11 Force max component initial, final = 0.17908 4.50558e-11 Final line search alpha, max atom move = 1 4.50558e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1199 | 1.1199 | 1.1199 | 0.0 | 84.17 Neigh | 0.055322 | 0.055322 | 0.055322 | 0.0 | 4.16 Comm | 0.043939 | 0.043939 | 0.043939 | 0.0 | 3.30 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.07 Other | | 0.1103 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24681 ave 24681 max 24681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24681 Ave neighs/atom = 212.767 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879860 -513.99168 -513.99168 -278.38676 -213.85333 -104.03725 -517.26971 -513.99168 0 879900 -513.99354 -513.99354 13.50676 -68.328615 85.515092 23.333804 -513.99354 0 880000 -513.99388 -513.99388 -2.8979753 -3.4570977 -0.57875003 -4.6580783 -513.99388 0 880100 -513.99389 -513.99389 -2.0821226 -2.3653888 -3.242991 -0.63798808 -513.99389 0 880200 -513.99389 -513.99389 0.52801288 0.59004704 2.1534427 -1.1594511 -513.99389 0 880300 -513.99389 -513.99389 -2.2446588 -1.0857517 -3.1131323 -2.5350923 -513.99389 0 880400 -513.99389 -513.99389 -0.021308239 -0.0033042479 -0.047859883 -0.012760587 -513.99389 0 880500 -513.99389 -513.99389 -0.0024047066 0.020692934 -0.02374194 -0.0041651142 -513.99389 0 880534 -513.99389 -513.99389 -0.0012511047 -0.00027888335 0.0062132931 -0.0096877238 -513.99389 0 Loop time of 1.14599 on 1 procs for 674 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.991681493 -513.993890841 -513.993890841 Force two-norm initial, final = 0.470267 1.2951e-05 Force max component initial, final = 0.411439 7.70487e-06 Final line search alpha, max atom move = 1 7.70487e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91712 | 0.91712 | 0.91712 | 0.0 | 80.03 Neigh | 0.10518 | 0.10518 | 0.10518 | 0.0 | 9.18 Comm | 0.039163 | 0.039163 | 0.039163 | 0.0 | 3.42 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.06 Other | | 0.08365 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24697 ave 24697 max 24697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24697 Ave neighs/atom = 212.905 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880534 -514.05162 -514.05162 -404.31513 -277.51092 -148.56317 -786.8713 -514.05162 0 880600 -514.05602 -514.05602 -47.537417 -45.819079 -171.66196 74.868785 -514.05602 0 880700 -514.05649 -514.05649 -15.64763 -19.456815 -7.5041105 -19.981963 -514.05649 0 880800 -514.0565 -514.0565 -2.2730236 -8.6056299 4.3537735 -2.5672145 -514.0565 0 880900 -514.0565 -514.0565 -0.27333676 -0.14053692 -0.34220488 -0.33726849 -514.0565 0 881000 -514.0565 -514.0565 -0.016915525 -0.034482239 0.14164062 -0.15790495 -514.0565 0 881100 -514.0565 -514.0565 -0.0014124357 -0.000730548 -0.0018952508 -0.0016115084 -514.0565 0 881141 -514.0565 -514.0565 9.8214446e-05 2.5170853e-05 0.00025308288 1.6389605e-05 -514.0565 0 Loop time of 1.11074 on 1 procs for 607 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.051624428 -514.056503495 -514.056503495 Force two-norm initial, final = 0.701199 3.05907e-07 Force max component initial, final = 0.625551 2.01055e-07 Final line search alpha, max atom move = 1 2.01055e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83767 | 0.83767 | 0.83767 | 0.0 | 75.42 Neigh | 0.13154 | 0.13154 | 0.13154 | 0.0 | 11.84 Comm | 0.037743 | 0.037743 | 0.037743 | 0.0 | 3.40 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.07 Other | | 0.1028 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24719 ave 24719 max 24719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24719 Ave neighs/atom = 213.095 Neighbor list builds = 159 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881141 -514.14306 -514.14306 -496.63483 -275.2643 -181.85552 -1032.7847 -514.14306 0 881200 -514.15015 -514.15015 -33.800421 -57.376237 -74.690853 30.665825 -514.15015 0 881300 -514.15093 -514.15093 -22.084881 -10.666272 -9.4918717 -46.096499 -514.15093 0 881400 -514.15094 -514.15094 0.91134609 3.6967128 -0.26869141 -0.69398313 -514.15094 0 881500 -514.15094 -514.15094 0.095747264 -0.35257839 0.86380512 -0.22398493 -514.15094 0 881600 -514.15094 -514.15094 0.10708436 0.14541031 0.10804503 0.067797733 -514.15094 0 881700 -514.15094 -514.15094 -0.015075055 -0.035240983 -0.0065887316 -0.0033954488 -514.15094 0 881800 -514.15094 -514.15094 -0.00087688417 -0.0011518739 -0.0022513806 0.00077260196 -514.15094 0 881900 -514.15094 -514.15094 -3.6450689e-05 -0.00029859304 0.00014996183 3.9279146e-05 -514.15094 0 881958 -514.15094 -514.15094 -3.4598041e-08 -3.5931118e-08 -3.6190788e-08 -3.1672218e-08 -514.15094 0 Loop time of 1.18726 on 1 procs for 817 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.143060401 -514.150942229 -514.150942229 Force two-norm initial, final = 0.899014 8.79687e-11 Force max component initial, final = 0.820425 2.87255e-11 Final line search alpha, max atom move = 1 2.87255e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97229 | 0.97229 | 0.97229 | 0.0 | 81.89 Neigh | 0.076556 | 0.076556 | 0.076556 | 0.0 | 6.45 Comm | 0.046844 | 0.046844 | 0.046844 | 0.0 | 3.95 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.08 Other | | 0.09036 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24735 ave 24735 max 24735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24735 Ave neighs/atom = 213.233 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881958 -514.27062 -514.27062 -561.7404 -225.40252 -200.3885 -1259.4302 -514.27062 0 882000 -514.28017 -514.28017 -5.5408057 -9.6067476 13.625399 -20.641069 -514.28017 0 882100 -514.28127 -514.28127 0.58667474 0.24817912 -3.9383732 5.4502182 -514.28127 0 882200 -514.28128 -514.28128 0.29912866 -1.3881842 1.1814672 1.1041031 -514.28128 0 882300 -514.28129 -514.28129 1.1693069 2.7444837 2.7714966 -2.0080597 -514.28129 0 882400 -514.28129 -514.28129 -0.072815193 -0.10753473 -0.036738 -0.07417285 -514.28129 0 882500 -514.28129 -514.28129 0.014681532 0.030833521 -0.0078416037 0.02105268 -514.28129 0 882551 -514.28129 -514.28129 -0.0063414327 0.003491656 -0.014014897 -0.0085010571 -514.28129 0 Loop time of 1.11292 on 1 procs for 593 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.270618103 -514.281285991 -514.281285991 Force two-norm initial, final = 1.07505 2.09276e-05 Force max component initial, final = 0.999554 1.11133e-05 Final line search alpha, max atom move = 1 1.11133e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94373 | 0.94373 | 0.94373 | 0.0 | 84.80 Neigh | 0.040521 | 0.040521 | 0.040521 | 0.0 | 3.64 Comm | 0.033452 | 0.033452 | 0.033452 | 0.0 | 3.01 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.06 Other | | 0.09445 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24767 ave 24767 max 24767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24767 Ave neighs/atom = 213.509 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882551 -514.43588 -514.43588 -595.19681 -141.83777 -201.17246 -1442.5802 -514.43588 0 882600 -514.44736 -514.44736 -274.72076 -85.817308 -285.07598 -453.269 -514.44736 0 882700 -514.44834 -514.44834 -14.508526 1.6209281 -18.950251 -26.196256 -514.44834 0 882800 -514.44836 -514.44836 5.6042854 13.105458 -1.8937268 5.6011246 -514.44836 0 882900 -514.44837 -514.44837 -0.0098517934 -0.030498727 0.04229217 -0.041348824 -514.44837 0 883000 -514.44837 -514.44837 0.024915985 0.030583983 0.025913652 0.018250319 -514.44837 0 883100 -514.44837 -514.44837 1.8866897e-05 2.1809057e-05 1.8668496e-05 1.6123136e-05 -514.44837 0 883162 -514.44837 -514.44837 8.709923e-07 5.2805378e-07 9.2573263e-07 1.1591905e-06 -514.44837 0 Loop time of 0.840074 on 1 procs for 611 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.435880813 -514.44836568 -514.44836568 Force two-norm initial, final = 1.21528 1.36186e-09 Force max component initial, final = 1.14378 9.18994e-10 Final line search alpha, max atom move = 1 9.18994e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67882 | 0.67882 | 0.67882 | 0.0 | 80.81 Neigh | 0.060881 | 0.060881 | 0.060881 | 0.0 | 7.25 Comm | 0.03959 | 0.03959 | 0.03959 | 0.0 | 4.71 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.08 Other | | 0.05995 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883162 -514.63519 -514.63519 -590.60284 -40.320481 -181.09745 -1550.3906 -514.63519 0 883200 -514.64657 -514.64657 -96.375076 -276.1548 -66.739406 53.768976 -514.64657 0 883300 -514.64796 -514.64796 -6.7535917 0.39558554 -9.7240555 -10.932305 -514.64796 0 883400 -514.648 -514.648 -1.5512233 -0.73547068 -0.72441023 -3.193789 -514.648 0 883500 -514.648 -514.648 -0.15813306 -0.0074463598 0.0037165418 -0.47066937 -514.648 0 883600 -514.648 -514.648 -0.001991739 -0.018904495 -0.0020018714 0.01493115 -514.648 0 883700 -514.648 -514.648 0.00027225296 -0.0024055485 0.0002302791 0.0029920283 -514.648 0 883800 -514.648 -514.648 -2.2922868e-06 3.8445281e-05 -9.0489124e-05 4.5166982e-05 -514.648 0 883900 -514.648 -514.648 1.7406506e-07 -4.5613285e-06 3.2366192e-06 1.8469045e-06 -514.648 0 883945 -514.648 -514.648 -2.8410449e-08 -2.1318661e-08 -5.3227868e-08 -1.0684818e-08 -514.648 0 Loop time of 1.37049 on 1 procs for 783 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.63518613 -514.648002572 -514.648002572 Force two-norm initial, final = 1.29698 5.0353e-11 Force max component initial, final = 1.22808 4.21319e-11 Final line search alpha, max atom move = 1 4.21319e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1739 | 1.1739 | 1.1739 | 0.0 | 85.66 Neigh | 0.053992 | 0.053992 | 0.053992 | 0.0 | 3.94 Comm | 0.052322 | 0.052322 | 0.052322 | 0.0 | 3.82 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.06 Other | | 0.08924 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24796 ave 24796 max 24796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24796 Ave neighs/atom = 213.759 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883945 -514.85914 -514.85914 -552.33898 50.439427 -140.62761 -1566.8288 -514.85914 0 884000 -514.87051 -514.87051 76.879348 70.558775 19.440542 140.63873 -514.87051 0 884100 -514.87087 -514.87087 0.63217273 -1.023666 11.559782 -8.6395974 -514.87087 0 884200 -514.87088 -514.87088 1.0821854 2.8255102 0.35892923 0.062116707 -514.87088 0 884300 -514.87088 -514.87088 -0.17123099 0.13789308 -0.48861945 -0.16296661 -514.87088 0 884400 -514.87088 -514.87088 -0.090547423 -0.033489154 -0.062101575 -0.17605154 -514.87088 0 884500 -514.87088 -514.87088 -0.00034302697 -0.0005792034 0.00051617035 -0.00096604785 -514.87088 0 884600 -514.87088 -514.87088 -9.6992682e-05 -3.9839795e-05 -0.00020058746 -5.0550793e-05 -514.87088 0 884700 -514.87088 -514.87088 7.871405e-07 3.3236358e-06 -2.8249568e-06 1.8627425e-06 -514.87088 0 884742 -514.87088 -514.87088 -1.8911296e-08 -5.117044e-07 4.3067981e-07 2.4290704e-08 -514.87088 0 Loop time of 1.27663 on 1 procs for 797 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.859135463 -514.870876143 -514.870876143 Force two-norm initial, final = 1.30793 5.30656e-10 Force max component initial, final = 1.24002 4.04614e-10 Final line search alpha, max atom move = 1 4.04614e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0442 | 1.0442 | 1.0442 | 0.0 | 81.80 Neigh | 0.097988 | 0.097988 | 0.097988 | 0.0 | 7.68 Comm | 0.027398 | 0.027398 | 0.027398 | 0.0 | 2.15 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.07 Other | | 0.1059 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24812 ave 24812 max 24812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24812 Ave neighs/atom = 213.897 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884742 -515.09404 -515.09404 -485.46335 110.97779 -76.988842 -1490.379 -515.09404 0 884800 -515.10324 -515.10324 31.805291 33.59399 30.880997 30.940887 -515.10324 0 884900 -515.10373 -515.10373 -6.0658638 1.2411699 -9.5478201 -9.8909413 -515.10373 0 885000 -515.10374 -515.10374 -2.6636471 -2.4565564 -4.9087597 -0.62562533 -515.10374 0 885100 -515.10374 -515.10374 -0.38139508 -1.9057781 1.2939269 -0.53233407 -515.10374 0 885200 -515.10374 -515.10374 0.23078783 0.23259871 0.27286708 0.18689771 -515.10374 0 885300 -515.10374 -515.10374 0.035230614 0.045899174 0.027050683 0.032741986 -515.10374 0 885400 -515.10374 -515.10374 0.016998414 0.02099054 0.013897719 0.016106983 -515.10374 0 885488 -515.10374 -515.10374 -2.0433991e-05 0.00062920662 0.00049370524 -0.0011842138 -515.10374 0 Loop time of 1.87033 on 1 procs for 746 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.094042228 -515.103737271 -515.103737271 Force two-norm initial, final = 1.24472 2.06793e-06 Force max component initial, final = 1.17867 9.36634e-07 Final line search alpha, max atom move = 1 9.36634e-07 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5215 | 1.5215 | 1.5215 | 0.0 | 81.35 Neigh | 0.06445 | 0.06445 | 0.06445 | 0.0 | 3.45 Comm | 0.057512 | 0.057512 | 0.057512 | 0.0 | 3.07 Output | 0.012458 | 0.012458 | 0.012458 | 0.0 | 0.67 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.05 Other | | 0.2134 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24823 ave 24823 max 24823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24823 Ave neighs/atom = 213.991 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885488 -515.32423 -515.32423 -401.2593 124.36497 7.7895035 -1335.9324 -515.32423 0 885500 -515.3301 -515.3301 580.77037 680.42309 394.86232 667.0257 -515.3301 0 885600 -515.33148 -515.33148 4.8113306 14.388164 6.8619551 -6.8161275 -515.33148 0 885700 -515.3315 -515.3315 -6.618882 -5.8784084 -3.9483817 -10.029856 -515.3315 0 885800 -515.3315 -515.3315 0.15793144 -0.01088545 0.52628912 -0.041609345 -515.3315 0 885900 -515.3315 -515.3315 0.018768821 0.019412654 0.016210698 0.02068311 -515.3315 0 885947 -515.3315 -515.3315 -1.9063654e-06 0.0004090961 -0.00038254766 -3.2267534e-05 -515.3315 0 Loop time of 1.21979 on 1 procs for 459 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.324234767 -515.33149852 -515.33149852 Force two-norm initial, final = 1.11766 4.796e-07 Force max component initial, final = 1.05594 3.23161e-07 Final line search alpha, max atom move = 1 3.23161e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98565 | 0.98565 | 0.98565 | 0.0 | 80.80 Neigh | 0.11224 | 0.11224 | 0.11224 | 0.0 | 9.20 Comm | 0.018298 | 0.018298 | 0.018298 | 0.0 | 1.50 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.05 Other | | 0.1029 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24831 ave 24831 max 24831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24831 Ave neighs/atom = 214.06 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885947 -515.53465 -515.53465 -313.97003 82.660241 106.58492 -1131.1552 -515.53465 0 886000 -515.53928 -515.53928 81.801725 65.352935 144.26196 35.790283 -515.53928 0 886100 -515.53959 -515.53959 -3.6124333 1.7397062 -13.894518 1.3175115 -515.53959 0 886200 -515.5396 -515.5396 -2.5029009 4.9152412 4.0104474 -16.434391 -515.5396 0 886300 -515.5396 -515.5396 3.3767088 5.1907243 8.9444404 -4.0050383 -515.5396 0 886400 -515.5396 -515.5396 -0.05737402 -0.098876058 -0.27296436 0.19971836 -515.5396 0 886500 -515.5396 -515.5396 -0.011548509 -0.0095910593 -0.034332852 0.0092783858 -515.5396 0 886600 -515.5396 -515.5396 -0.00072067286 -0.00094492368 -0.00086599099 -0.00035110392 -515.5396 0 886602 -515.5396 -515.5396 0.0023504544 0.00041136193 0.0021404748 0.0044995263 -515.5396 0 Loop time of 1.13125 on 1 procs for 655 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.534651111 -515.53960077 -515.53960077 Force two-norm initial, final = 0.950336 4.08014e-06 Force max component initial, final = 0.893722 3.55564e-06 Final line search alpha, max atom move = 1 3.55564e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91697 | 0.91697 | 0.91697 | 0.0 | 81.06 Neigh | 0.098076 | 0.098076 | 0.098076 | 0.0 | 8.67 Comm | 0.024342 | 0.024342 | 0.024342 | 0.0 | 2.15 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.06 Other | | 0.09102 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24852 ave 24852 max 24852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24852 Ave neighs/atom = 214.241 Neighbor list builds = 126 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886602 -515.71291 -515.71291 -233.55741 -9.6002095 210.02657 -901.09857 -515.71291 0 886700 -515.71593 -515.71593 -14.169676 -0.35124411 -47.342983 5.185198 -515.71593 0 886800 -515.71594 -515.71594 -1.621173 -1.7814813 -1.565917 -1.5161206 -515.71594 0 886900 -515.71595 -515.71595 -0.16343496 -0.29231346 0.099578811 -0.29757023 -515.71595 0 887000 -515.71595 -515.71595 0.093938562 -0.22139583 0.2939143 0.20929721 -515.71595 0 887100 -515.71595 -515.71595 0.0039311437 0.011068512 -0.012472655 0.013197574 -515.71595 0 887200 -515.71595 -515.71595 5.3384549e-06 3.229836e-06 1.4224695e-05 -1.4391664e-06 -515.71595 0 887207 -515.71595 -515.71595 -1.2787988e-06 1.2702341e-05 -1.9453248e-05 2.9145106e-06 -515.71595 0 Loop time of 0.735835 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 = -515.712913146 -515.715945116 -515.715945116 Force two-norm initial, final = 0.771656 5.00695e-08 Force max component initial, final = 0.711758 1.53618e-08 Final line search alpha, max atom move = 1 1.53618e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61663 | 0.61663 | 0.61663 | 0.0 | 83.80 Neigh | 0.038957 | 0.038957 | 0.038957 | 0.0 | 5.29 Comm | 0.021425 | 0.021425 | 0.021425 | 0.0 | 2.91 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.08 Other | | 0.05807 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24869 ave 24869 max 24869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24869 Ave neighs/atom = 214.388 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887207 -515.85044 -515.85044 -163.77572 -137.83407 308.71221 -662.20531 -515.85044 0 887300 -515.85204 -515.85204 -6.2234617 -28.085275 -7.3448686 16.759758 -515.85204 0 887400 -515.85205 -515.85205 2.0297153 3.0122392 1.2349809 1.8419258 -515.85205 0 887500 -515.85205 -515.85205 -0.56722352 -0.75625207 0.16426673 -1.1096852 -515.85205 0 887600 -515.85205 -515.85205 -0.011075202 -0.069457418 0.0015960234 0.034635787 -515.85205 0 887660 -515.85205 -515.85205 0.0097066734 0.026194361 -0.00092478792 0.0038504475 -515.85205 0 Loop time of 0.687205 on 1 procs for 453 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.850435076 -515.852051205 -515.852051205 Force two-norm initial, final = 0.615683 2.22741e-05 Force max component initial, final = 0.522966 2.06845e-05 Final line search alpha, max atom move = 1 2.06845e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57287 | 0.57287 | 0.57287 | 0.0 | 83.36 Neigh | 0.037779 | 0.037779 | 0.037779 | 0.0 | 5.50 Comm | 0.016859 | 0.016859 | 0.016859 | 0.0 | 2.45 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.06 Other | | 0.05918 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24877 ave 24877 max 24877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24877 Ave neighs/atom = 214.457 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887660 -515.9429 -515.9429 -105.31683 -280.85247 394.62341 -429.72145 -515.9429 0 887700 -515.94356 -515.94356 -9.7964459 -20.131192 -31.286594 22.028449 -515.94356 0 887800 -515.9436 -515.9436 -5.375164 -4.2852354 -5.3584913 -6.4817654 -515.9436 0 887900 -515.94361 -515.94361 -2.6360517 -4.909433 -2.2419783 -0.75674375 -515.94361 0 888000 -515.94361 -515.94361 -2.4700971 -3.7692776 -1.1702083 -2.4708053 -515.94361 0 888100 -515.94361 -515.94361 -0.023299382 0.11494463 -0.059838957 -0.12500382 -515.94361 0 888154 -515.94361 -515.94361 0.041690867 -0.030188031 -0.089054207 0.24431484 -515.94361 0 Loop time of 0.85155 on 1 procs for 494 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.942897478 -515.943608485 -515.943608485 Force two-norm initial, final = 0.525744 0.000221232 Force max component initial, final = 0.339327 0.000192938 Final line search alpha, max atom move = 1 0.000192938 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68655 | 0.68655 | 0.68655 | 0.0 | 80.62 Neigh | 0.056343 | 0.056343 | 0.056343 | 0.0 | 6.62 Comm | 0.019492 | 0.019492 | 0.019492 | 0.0 | 2.29 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.03 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.08 Other | | 0.08828 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888154 -515.99027 -515.99027 -57.236142 -415.81233 460.83723 -216.73333 -515.99027 0 888200 -515.99051 -515.99051 -6.9885104 0.66540354 -22.829944 1.1990097 -515.99051 0 888300 -515.99052 -515.99052 0.45555043 -0.59381205 2.448086 -0.48762266 -515.99052 0 888400 -515.99052 -515.99052 -0.15431661 -0.15722786 -0.61724312 0.31152114 -515.99052 0 888500 -515.99052 -515.99052 -0.65893985 -0.78487632 -0.79931406 -0.39262916 -515.99052 0 888600 -515.99052 -515.99052 0.0033351101 0.0047678554 -0.011931164 0.017168639 -515.99052 0 888700 -515.99052 -515.99052 0.00037505976 0.00038117239 0.0017932796 -0.0010492727 -515.99052 0 888768 -515.99052 -515.99052 3.1938746e-06 8.2150073e-06 3.4003249e-06 -2.0337083e-06 -515.99052 0 Loop time of 0.89758 on 1 procs for 614 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.990268848 -515.990517712 -515.990517712 Force two-norm initial, final = 0.522979 2.35056e-08 Force max component initial, final = 0.363874 6.48754e-09 Final line search alpha, max atom move = 1 6.48754e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77859 | 0.77859 | 0.77859 | 0.0 | 86.74 Neigh | 0.017245 | 0.017245 | 0.017245 | 0.0 | 1.92 Comm | 0.02155 | 0.02155 | 0.02155 | 0.0 | 2.40 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.08 Other | | 0.07931 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 888768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888768 -515.99634 -515.99634 -16.679834 -521.55532 503.43272 -31.916905 -515.99634 0 888800 -515.99645 -515.99645 2.0235153 2.609718 3.3579794 0.10284834 -515.99645 0 888900 -515.99645 -515.99645 0.8495221 1.0095822 0.50441005 1.0345741 -515.99645 0 889000 -515.99645 -515.99645 0.91162857 0.17933997 1.1692574 1.3862883 -515.99645 0 889100 -515.99645 -515.99645 0.27460813 0.55031637 0.15693306 0.11657495 -515.99645 0 889200 -515.99645 -515.99645 -0.21829054 -0.52619905 -0.13185 0.0031774207 -515.99645 0 889234 -515.99645 -515.99645 -0.023468177 -0.055202611 -0.013620696 -0.0015812259 -515.99645 0 Loop time of 0.706014 on 1 procs for 466 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.996339651 -515.996453626 -515.996453626 Force two-norm initial, final = 0.573121 8.43673e-05 Force max component initial, final = 0.411802 4.35968e-05 Final line search alpha, max atom move = 1 4.35968e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63031 | 0.63031 | 0.63031 | 0.0 | 89.28 Neigh | 0.0036831 | 0.0036831 | 0.0036831 | 0.0 | 0.52 Comm | 0.017344 | 0.017344 | 0.017344 | 0.0 | 2.46 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.09 Other | | 0.05388 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 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 : 889234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889234 -515.9679 -515.9679 19.893894 -582.42722 520.27663 121.83226 -515.9679 0 889300 -515.96808 -515.96808 3.4458708 2.5850061 1.7969727 5.9556335 -515.96808 0 889400 -515.96808 -515.96808 -0.31903027 0.64155132 -0.31654864 -1.2820935 -515.96808 0 889500 -515.96808 -515.96808 -0.60293185 -0.27462107 -0.23950225 -1.2946722 -515.96808 0 889600 -515.96808 -515.96808 -0.032113525 0.15090589 -0.42189464 0.17464818 -515.96808 0 889700 -515.96808 -515.96808 -7.5303379e-06 -5.5546535e-05 -4.2415394e-05 7.5370916e-05 -515.96808 0 889800 -515.96808 -515.96808 2.0480467e-06 1.9273901e-06 2.1126937e-06 2.1040561e-06 -515.96808 0 889900 -515.96808 -515.96808 1.2346261e-08 -2.8796169e-09 2.2358396e-08 1.7560002e-08 -515.96808 0 889940 -515.96808 -515.96808 -1.0059872e-09 1.1311642e-10 -2.0399881e-09 -1.0910899e-09 -515.96808 0 Loop time of 1.12669 on 1 procs for 706 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.967899752 -515.96807963 -515.96807963 Force two-norm initial, final = 0.625236 5.02877e-12 Force max component initial, final = 0.45986 1.61029e-12 Final line search alpha, max atom move = 1 1.61029e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93423 | 0.93423 | 0.93423 | 0.0 | 82.92 Neigh | 0.029489 | 0.029489 | 0.029489 | 0.0 | 2.62 Comm | 0.024926 | 0.024926 | 0.024926 | 0.0 | 2.21 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.08 Other | | 0.137 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889940 -515.91375 -515.91375 55.263756 -589.22163 511.34086 243.67204 -515.91375 0 890000 -515.91408 -515.91408 -1.0262815 -7.1921858 -8.0734877 12.186829 -515.91408 0 890100 -515.91408 -515.91408 -0.06606062 -0.065119117 -0.21005573 0.07699299 -515.91408 0 890200 -515.91408 -515.91408 -0.0019267807 -0.0056737767 0.014155226 -0.014261791 -515.91408 0 890276 -515.91408 -515.91408 -0.00082735808 0.0012847932 -0.018325467 0.014558599 -515.91408 0 Loop time of 0.678069 on 1 procs for 336 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.913746249 -515.914079349 -515.914079349 Force two-norm initial, final = 0.649246 2.14355e-05 Force max component initial, final = 0.465231 1.44662e-05 Final line search alpha, max atom move = 1 1.44662e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58833 | 0.58833 | 0.58833 | 0.0 | 86.76 Neigh | 0.01601 | 0.01601 | 0.01601 | 0.0 | 2.36 Comm | 0.012438 | 0.012438 | 0.012438 | 0.0 | 1.83 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.05 Other | | 0.06086 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 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 : 890276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890276 -515.84366 -515.84366 91.613626 -539.79535 478.09273 336.5435 -515.84366 0 890300 -515.84411 -515.84411 20.624902 14.420891 26.724992 20.728825 -515.84411 0 890400 -515.84414 -515.84414 0.024647475 -0.92811467 1.4521823 -0.45012516 -515.84414 0 890500 -515.84415 -515.84415 0.013317257 0.48702733 -1.1558717 0.70879619 -515.84415 0 890600 -515.84415 -515.84415 -0.004038757 0.043384176 -0.040701375 -0.014799071 -515.84415 0 890700 -515.84415 -515.84415 -8.6239541e-05 -0.0020181196 0.0024643586 -0.00070495765 -515.84415 0 890800 -515.84415 -515.84415 -5.2526832e-07 -5.606713e-07 -6.8503184e-07 -3.3010183e-07 -515.84415 0 890830 -515.84415 -515.84415 -3.4037031e-10 -2.6402976e-09 -3.8247992e-09 5.4439859e-09 -515.84415 0 Loop time of 1.23439 on 1 procs for 554 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.843655695 -515.844145447 -515.844145447 Force two-norm initial, final = 0.635311 1.29905e-11 Force max component initial, final = 0.42622 4.2983e-12 Final line search alpha, max atom move = 1 4.2983e-12 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0564 | 1.0564 | 1.0564 | 0.0 | 85.58 Neigh | 0.045449 | 0.045449 | 0.045449 | 0.0 | 3.68 Comm | 0.036909 | 0.036909 | 0.036909 | 0.0 | 2.99 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.05 Other | | 0.0948 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24884 ave 24884 max 24884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24884 Ave neighs/atom = 214.517 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 : 890830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890830 -515.76743 -515.76743 129.34202 -439.18825 423.52783 403.68647 -515.76743 0 890900 -515.76802 -515.76802 -5.3367217 -5.2461135 -7.4542541 -3.3097975 -515.76802 0 891000 -515.76803 -515.76803 -2.4329145 -2.3677621 -2.6910219 -2.2399595 -515.76803 0 891100 -515.76803 -515.76803 0.24612997 0.21268882 0.49602398 0.029677112 -515.76803 0 891200 -515.76803 -515.76803 -0.06568662 0.0492653 -0.14149856 -0.1048266 -515.76803 0 891300 -515.76803 -515.76803 -0.0012171509 -0.00148168 -0.0017753881 -0.00039438456 -515.76803 0 891316 -515.76803 -515.76803 0.0013442985 0.0014309754 0.0016153747 0.00098654539 -515.76803 0 Loop time of 0.980995 on 1 procs for 486 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.767431847 -515.768029905 -515.768029905 Force two-norm initial, final = 0.587318 3.92572e-06 Force max component initial, final = 0.346801 1.27547e-06 Final line search alpha, max atom move = 1 1.27547e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8439 | 0.8439 | 0.8439 | 0.0 | 86.02 Neigh | 0.038355 | 0.038355 | 0.038355 | 0.0 | 3.91 Comm | 0.019744 | 0.019744 | 0.019744 | 0.0 | 2.01 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.07 Other | | 0.07822 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891316 -515.69399 -515.69399 162.31304 -304.62348 351.57396 439.98863 -515.69399 0 891400 -515.69461 -515.69461 0.24563659 0.88849506 -1.0253543 0.87376904 -515.69461 0 891500 -515.69462 -515.69462 -0.91441352 -1.4190396 -0.56171905 -0.76248194 -515.69462 0 891600 -515.69462 -515.69462 -0.57787928 -1.625785 -0.44086006 0.33300723 -515.69462 0 891700 -515.69462 -515.69462 -0.072281572 -0.11547523 -0.1428216 0.041452109 -515.69462 0 891800 -515.69462 -515.69462 -0.00762586 -0.018125174 0.0074464153 -0.012198821 -515.69462 0 891900 -515.69462 -515.69462 -3.9433883e-05 3.0347537e-05 -6.5675319e-06 -0.00014208165 -515.69462 0 892000 -515.69462 -515.69462 -2.7817419e-06 2.0898568e-05 -2.2058692e-05 -7.1851018e-06 -515.69462 0 892100 -515.69462 -515.69462 5.3367405e-08 -1.0108402e-08 6.5723957e-08 1.0448666e-07 -515.69462 0 892106 -515.69462 -515.69462 6.158861e-08 8.281872e-08 7.5543946e-08 2.6403165e-08 -515.69462 0 Loop time of 1.57793 on 1 procs for 790 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.69399491 -515.694617511 -515.694617511 Force two-norm initial, final = 0.516762 9.2343e-11 Force max component initial, final = 0.347463 6.54195e-11 Final line search alpha, max atom move = 1 6.54195e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4013 | 1.4013 | 1.4013 | 0.0 | 88.81 Neigh | 0.016407 | 0.016407 | 0.016407 | 0.0 | 1.04 Comm | 0.03125 | 0.03125 | 0.03125 | 0.0 | 1.98 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.06 Other | | 0.1278 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 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 : 892106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892106 -515.6306 -515.6306 177.27941 -170.94885 266.29673 436.49036 -515.6306 0 892200 -515.63114 -515.63114 8.7588022 2.1813688 17.898792 6.1962459 -515.63114 0 892300 -515.63114 -515.63114 0.43172023 -1.0966016 -0.45252405 2.8442863 -515.63114 0 892400 -515.63114 -515.63114 0.32281176 1.6718097 -0.63189107 -0.071483394 -515.63114 0 892500 -515.63114 -515.63114 -0.0036524375 -0.0046165156 -0.030504253 0.024163456 -515.63114 0 892600 -515.63114 -515.63114 -0.00013897723 3.226669e-05 8.4371172e-05 -0.00053356955 -515.63114 0 892700 -515.63114 -515.63114 -0.00021780401 -0.001078655 0.00033415202 9.1091005e-05 -515.63114 0 892767 -515.63114 -515.63114 9.0896271e-06 -9.3446911e-05 7.6379819e-05 4.4335973e-05 -515.63114 0 Loop time of 1.04118 on 1 procs for 661 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.630599937 -515.631143484 -515.631143484 Force two-norm initial, final = 0.436454 1.01785e-07 Force max component initial, final = 0.344739 7.38192e-08 Final line search alpha, max atom move = 1 7.38192e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91073 | 0.91073 | 0.91073 | 0.0 | 87.47 Neigh | 0.022534 | 0.022534 | 0.022534 | 0.0 | 2.16 Comm | 0.025787 | 0.025787 | 0.025787 | 0.0 | 2.48 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.08 Other | | 0.08111 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24881 ave 24881 max 24881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24881 Ave neighs/atom = 214.491 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892767 -515.58253 -515.58253 162.85271 -74.284158 171.15309 391.68919 -515.58253 0 892800 -515.58288 -515.58288 2.7497196 3.3418677 5.5182998 -0.61100855 -515.58288 0 892900 -515.58291 -515.58291 -0.13806331 3.3645794 1.4543118 -5.2330812 -515.58291 0 893000 -515.58291 -515.58291 -0.080398512 -0.21331465 -0.0088529207 -0.019027965 -515.58291 0 893100 -515.58291 -515.58291 -0.077581955 -0.053600284 -0.14518369 -0.033961893 -515.58291 0 893200 -515.58291 -515.58291 7.1611997e-05 7.3538677e-05 0.00015606047 -1.4763156e-05 -515.58291 0 893300 -515.58291 -515.58291 2.3673967e-06 -4.7587138e-06 1.2909238e-05 -1.0483342e-06 -515.58291 0 893369 -515.58291 -515.58291 -8.2188221e-08 -6.0382663e-08 -9.6594029e-08 -8.9587971e-08 -515.58291 0 Loop time of 0.844276 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.582532851 -515.582911038 -515.582911038 Force two-norm initial, final = 0.350675 1.52148e-10 Force max component initial, final = 0.309393 7.63068e-11 Final line search alpha, max atom move = 1 7.63068e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72616 | 0.72616 | 0.72616 | 0.0 | 86.01 Neigh | 0.019221 | 0.019221 | 0.019221 | 0.0 | 2.28 Comm | 0.023865 | 0.023865 | 0.023865 | 0.0 | 2.83 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.09 Other | | 0.07412 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24880 ave 24880 max 24880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24880 Ave neighs/atom = 214.483 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 : 893369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893369 -515.55313 -515.55313 118.69385 -24.597005 69.868607 310.80994 -515.55313 0 893400 -515.5533 -515.5533 1.9389043 -4.6185169 5.7975706 4.6376593 -515.5533 0 893500 -515.55332 -515.55332 0.63993815 -0.33720062 2.018603 0.23841204 -515.55332 0 893600 -515.55332 -515.55332 0.37196125 0.4369875 0.1382395 0.54065676 -515.55332 0 893700 -515.55332 -515.55332 0.0096983847 -0.0057326 0.01002104 0.024806714 -515.55332 0 893800 -515.55332 -515.55332 1.0056459e-06 -0.00014200142 0.00025072756 -0.0001057092 -515.55332 0 893900 -515.55332 -515.55332 4.2615887e-09 1.3066992e-08 1.9482133e-08 -1.9764359e-08 -515.55332 0 893980 -515.55332 -515.55332 2.9875447e-09 -1.4624932e-09 8.2644367e-09 2.1606906e-09 -515.55332 0 Loop time of 1.40317 on 1 procs for 611 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.553130105 -515.553319356 -515.553319356 Force two-norm initial, final = 0.256442 1.80223e-11 Force max component initial, final = 0.245535 6.52945e-12 Final line search alpha, max atom move = 1 6.52945e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2473 | 1.2473 | 1.2473 | 0.0 | 88.90 Neigh | 0.029124 | 0.029124 | 0.029124 | 0.0 | 2.08 Comm | 0.028377 | 0.028377 | 0.028377 | 0.0 | 2.02 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.05 Other | | 0.09748 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24860 ave 24860 max 24860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24860 Ave neighs/atom = 214.31 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 : 893980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893980 -515.54383 -515.54383 56.287694 -2.7599083 -32.605344 204.22833 -515.54383 0 894000 -515.54387 -515.54387 -1.9060378 -3.6007479 0.52522345 -2.642589 -515.54387 0 894100 -515.54389 -515.54389 -0.81814535 -0.92927302 -0.69322274 -0.83194028 -515.54389 0 894200 -515.54389 -515.54389 -0.059784884 -0.056776658 -0.086177577 -0.036400415 -515.54389 0 894300 -515.54389 -515.54389 -0.00068835491 0.00074470424 0.003199661 -0.00600943 -515.54389 0 894400 -515.54389 -515.54389 -2.8013694e-06 4.2786735e-05 4.0114763e-05 -9.1305606e-05 -515.54389 0 894500 -515.54389 -515.54389 4.4127687e-08 1.0876932e-07 -6.8892094e-08 9.2505839e-08 -515.54389 0 894527 -515.54389 -515.54389 -1.1308484e-09 1.0527208e-08 -1.3721771e-08 -1.9798223e-10 -515.54389 0 Loop time of 0.935134 on 1 procs for 547 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.543832375 -515.543891834 -515.543891834 Force two-norm initial, final = 0.164638 1.53827e-11 Force max component initial, final = 0.161351 1.08418e-11 Final line search alpha, max atom move = 1 1.08418e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85494 | 0.85494 | 0.85494 | 0.0 | 91.42 Neigh | 0.0073085 | 0.0073085 | 0.0073085 | 0.0 | 0.78 Comm | 0.01824 | 0.01824 | 0.01824 | 0.0 | 1.95 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.07 Other | | 0.05384 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24880 ave 24880 max 24880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24880 Ave neighs/atom = 214.483 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 : 894527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894527 -515.55431 -515.55431 -9.3747919 18.784643 -131.95633 85.047306 -515.55431 0 894600 -515.55435 -515.55435 -0.14045112 2.9219542 -1.9392989 -1.4040087 -515.55435 0 894700 -515.55435 -515.55435 -0.12956865 -0.54605369 0.07690285 0.080444878 -515.55435 0 894800 -515.55435 -515.55435 0.081616222 0.026608257 0.12798304 0.090257364 -515.55435 0 894900 -515.55435 -515.55435 0.0065864681 0.095942877 -0.022422905 -0.053760568 -515.55435 0 895000 -515.55435 -515.55435 6.0004235e-07 -3.2223817e-06 3.6739781e-06 1.3485307e-06 -515.55435 0 895100 -515.55435 -515.55435 8.5686775e-08 9.2604812e-08 6.9713949e-08 9.4741563e-08 -515.55435 0 895141 -515.55435 -515.55435 3.5233636e-08 4.135412e-08 2.3639713e-08 4.0707073e-08 -515.55435 0 Loop time of 0.976576 on 1 procs for 614 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.554307611 -515.55434864 -515.55434864 Force two-norm initial, final = 0.129802 4.95823e-11 Force max component initial, final = 0.104257 3.26727e-11 Final line search alpha, max atom move = 1 3.26727e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84894 | 0.84894 | 0.84894 | 0.0 | 86.93 Neigh | 0.01683 | 0.01683 | 0.01683 | 0.0 | 1.72 Comm | 0.050846 | 0.050846 | 0.050846 | 0.0 | 5.21 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.06 Other | | 0.05917 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24884 ave 24884 max 24884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24884 Ave neighs/atom = 214.517 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 : 895141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895141 -515.58268 -515.58268 -61.739415 70.348853 -224.54361 -31.023489 -515.58268 0 895200 -515.58281 -515.58281 -0.91562164 -0.67105302 -0.91152591 -1.164286 -515.58281 0 895300 -515.58281 -515.58281 -0.36057381 -0.45132948 -0.38587819 -0.24451377 -515.58281 0 895400 -515.58281 -515.58281 -0.052266625 -0.069257933 -0.051184467 -0.036357474 -515.58281 0 895500 -515.58281 -515.58281 -0.063131238 -0.26666992 -0.19331278 0.27058899 -515.58281 0 895600 -515.58281 -515.58281 -3.1796439e-05 -3.8292779e-05 -2.3722063e-05 -3.3374474e-05 -515.58281 0 895700 -515.58281 -515.58281 1.2423665e-08 6.2744373e-07 -6.1029145e-07 2.0118718e-08 -515.58281 0 895764 -515.58281 -515.58281 1.7364019e-08 1.2951414e-08 -4.5303372e-08 8.4444015e-08 -515.58281 0 Loop time of 1.24487 on 1 procs for 623 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.582681711 -515.58280916 -515.58280916 Force two-norm initial, final = 0.197671 7.81119e-11 Force max component initial, final = 0.177408 6.67151e-11 Final line search alpha, max atom move = 1 6.67151e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1432 | 1.1432 | 1.1432 | 0.0 | 91.83 Neigh | 0.001929 | 0.001929 | 0.001929 | 0.0 | 0.15 Comm | 0.020781 | 0.020781 | 0.020781 | 0.0 | 1.67 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.06 Other | | 0.07811 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 895764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895764 -515.62569 -515.62569 -91.12419 164.4811 -308.12684 -129.72683 -515.62569 0 895800 -515.62594 -515.62594 -2.2427224 4.0228195 -11.31665 0.56566345 -515.62594 0 895900 -515.62595 -515.62595 0.17055962 -0.38583044 0.24243641 0.65507288 -515.62595 0 896000 -515.62595 -515.62595 -0.0300412 -0.13629011 -0.079953105 0.12611961 -515.62595 0 896100 -515.62595 -515.62595 -0.062684811 -0.0033582158 0.060516997 -0.24521321 -515.62595 0 896200 -515.62595 -515.62595 0.0016845371 -0.013834309 -0.0050664354 0.023954356 -515.62595 0 896300 -515.62595 -515.62595 3.8700385e-05 -9.8797799e-05 0.00013132104 8.3577909e-05 -515.62595 0 896400 -515.62595 -515.62595 2.4591384e-08 8.3723196e-09 3.2856047e-10 6.5073272e-08 -515.62595 0 Loop time of 1.07089 on 1 procs for 636 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.625689074 -515.625950943 -515.625950943 Force two-norm initial, final = 0.305812 9.79019e-11 Force max component initial, final = 0.243434 5.14096e-11 Final line search alpha, max atom move = 1 5.14096e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94304 | 0.94304 | 0.94304 | 0.0 | 88.06 Neigh | 0.012757 | 0.012757 | 0.012757 | 0.0 | 1.19 Comm | 0.03413 | 0.03413 | 0.03413 | 0.0 | 3.19 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.08 Other | | 0.07995 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24905 ave 24905 max 24905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24905 Ave neighs/atom = 214.698 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896400 -515.67849 -515.67849 -99.315639 282.70034 -381.19533 -199.45193 -515.67849 0 896500 -515.67886 -515.67886 -0.68641551 -5.3577139 4.3609314 -1.0624641 -515.67886 0 896600 -515.67886 -515.67886 0.79917442 1.9151882 1.0967954 -0.61446036 -515.67886 0 896700 -515.67886 -515.67886 0.53780481 0.61780666 0.60948688 0.38612089 -515.67886 0 896800 -515.67886 -515.67886 0.20100993 0.47003383 0.18366571 -0.050669757 -515.67886 0 896900 -515.67886 -515.67886 0.0029966863 0.0023625033 0.041835643 -0.035208087 -515.67886 0 897000 -515.67886 -515.67886 0.00050434344 -0.0042348318 0.00016428495 0.0055835772 -515.67886 0 897055 -515.67886 -515.67886 -0.0079829303 -0.0097772628 -0.0063653286 -0.0078061994 -515.67886 0 Loop time of 0.808836 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.678489127 -515.678864785 -515.678864785 Force two-norm initial, final = 0.4172 1.11913e-05 Force max component initial, final = 0.30114 7.72219e-06 Final line search alpha, max atom move = 1 7.72219e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69723 | 0.69723 | 0.69723 | 0.0 | 86.20 Neigh | 0.018295 | 0.018295 | 0.018295 | 0.0 | 2.26 Comm | 0.02282 | 0.02282 | 0.02282 | 0.0 | 2.82 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.05 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.08 Other | | 0.0694 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24914 ave 24914 max 24914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24914 Ave neighs/atom = 214.776 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 : 897055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897055 -515.73443 -515.73443 -92.379288 395.75362 -441.05278 -231.8387 -515.73443 0 897100 -515.73483 -515.73483 15.152349 -4.1704266 30.726479 18.900995 -515.73483 0 897200 -515.73484 -515.73484 -2.985899 -2.1806895 -10.244539 3.4675314 -515.73484 0 897300 -515.73484 -515.73484 1.1765417 0.4584231 0.58143691 2.4897651 -515.73484 0 897400 -515.73484 -515.73484 -0.72496577 -0.31481487 0.04741448 -1.9074969 -515.73484 0 897500 -515.73484 -515.73484 0.01605869 0.022603845 -0.00050842552 0.026080651 -515.73484 0 897600 -515.73484 -515.73484 0.0010837199 -0.0059163669 0.0064715694 0.0026959573 -515.73484 0 897669 -515.73484 -515.73484 -0.00030558116 -0.00058676725 -8.6164576e-05 -0.00024381164 -515.73484 0 Loop time of 1.40941 on 1 procs for 614 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.734427352 -515.734842917 -515.734842917 Force two-norm initial, final = 0.510986 6.3392e-07 Force max component initial, final = 0.348398 4.63371e-07 Final line search alpha, max atom move = 1 4.63371e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2695 | 1.2695 | 1.2695 | 0.0 | 90.07 Neigh | 0.030035 | 0.030035 | 0.030035 | 0.0 | 2.13 Comm | 0.023089 | 0.023089 | 0.023089 | 0.0 | 1.64 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.06 Other | | 0.08582 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24906 ave 24906 max 24906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24906 Ave neighs/atom = 214.707 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897669 -515.78523 -515.78523 -72.224622 486.81194 -483.74755 -219.73826 -515.78523 0 897700 -515.78557 -515.78557 -13.761014 -17.888071 -10.356305 -13.038668 -515.78557 0 897800 -515.78559 -515.78559 -0.86636097 -1.8322668 -1.7827113 1.0158952 -515.78559 0 897900 -515.78559 -515.78559 -0.027911597 -0.99261744 0.7890814 0.11980124 -515.78559 0 898000 -515.78559 -515.78559 0.69895371 1.1138054 0.82313342 0.15992237 -515.78559 0 898100 -515.78559 -515.78559 0.033902743 0.27540496 -0.12314861 -0.050548121 -515.78559 0 898114 -515.78559 -515.78559 0.022133563 -0.19903226 0.16197563 0.10345732 -515.78559 0 Loop time of 0.943334 on 1 procs for 445 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.785229066 -515.785588801 -515.785588801 Force two-norm initial, final = 0.574581 0.000228327 Force max component initial, final = 0.384514 0.000157159 Final line search alpha, max atom move = 1 0.000157159 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80631 | 0.80631 | 0.80631 | 0.0 | 85.47 Neigh | 0.056977 | 0.056977 | 0.056977 | 0.0 | 6.04 Comm | 0.030502 | 0.030502 | 0.030502 | 0.0 | 3.23 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.07 Other | | 0.04877 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24890 ave 24890 max 24890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24890 Ave neighs/atom = 214.569 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 : 898114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898114 -515.82165 -515.82165 -41.46856 541.56857 -505.31375 -160.6605 -515.82165 0 898200 -515.82189 -515.82189 -0.40797057 -0.37922042 -0.46848682 -0.37620448 -515.82189 0 898300 -515.82189 -515.82189 0.19692857 -0.29801015 0.42985007 0.45894578 -515.82189 0 898400 -515.82189 -515.82189 0.072028059 0.15368485 0.021305119 0.041094211 -515.82189 0 898500 -515.82189 -515.82189 0.0060163641 0.015448067 0.0024392972 0.00016172828 -515.82189 0 898600 -515.82189 -515.82189 0.00011452518 0.0016236071 -0.0011215478 -0.00015848376 -515.82189 0 898700 -515.82189 -515.82189 1.2937207e-07 1.7587732e-06 -9.3946835e-07 -4.3118867e-07 -515.82189 0 898781 -515.82189 -515.82189 -1.2226023e-08 -1.2112915e-09 -2.2951268e-10 -3.5237263e-08 -515.82189 0 Loop time of 1.28661 on 1 procs for 667 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.82164939 -515.821886202 -515.821886202 Force two-norm initial, final = 0.600959 6.38773e-11 Force max component initial, final = 0.427736 2.78316e-11 Final line search alpha, max atom move = 1 2.78316e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1011 | 1.1011 | 1.1011 | 0.0 | 85.58 Neigh | 0.021536 | 0.021536 | 0.021536 | 0.0 | 1.67 Comm | 0.041061 | 0.041061 | 0.041061 | 0.0 | 3.19 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.07 Other | | 0.1218 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24904 ave 24904 max 24904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24904 Ave neighs/atom = 214.69 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 : 898781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898781 -515.83441 -515.83441 -3.8332105 549.64954 -503.37546 -57.773716 -515.83441 0 898800 -515.83454 -515.83454 4.9481178 0.33561993 7.3653413 7.143392 -515.83454 0 898900 -515.83454 -515.83454 1.0955832 0.21430677 1.3367636 1.7356793 -515.83454 0 899000 -515.83454 -515.83454 0.19864568 1.7206496 -1.1455732 0.020860678 -515.83454 0 899100 -515.83454 -515.83454 -0.028610217 -0.24066253 0.10389113 0.050940749 -515.83454 0 899200 -515.83454 -515.83454 0.014134034 0.014533663 0.010185643 0.017682797 -515.83454 0 899300 -515.83454 -515.83454 0.00028418036 0.00049249914 0.00030597703 5.406493e-05 -515.83454 0 899306 -515.83454 -515.83454 3.1599539e-05 1.9500724e-05 4.2623648e-05 3.2674246e-05 -515.83454 0 Loop time of 0.903572 on 1 procs for 525 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.834412463 -515.834539494 -515.834539494 Force two-norm initial, final = 0.590697 8.17586e-08 Force max component initial, final = 0.434101 3.36715e-08 Final line search alpha, max atom move = 1 3.36715e-08 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79558 | 0.79558 | 0.79558 | 0.0 | 88.05 Neigh | 0.0049682 | 0.0049682 | 0.0049682 | 0.0 | 0.55 Comm | 0.020151 | 0.020151 | 0.020151 | 0.0 | 2.23 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.07 Other | | 0.08207 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24919 ave 24919 max 24919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24919 Ave neighs/atom = 214.819 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 : 899306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899306 -515.81532 -515.81532 37.16957 505.8831 -476.30389 81.929498 -515.81532 0 899400 -515.81546 -515.81546 0.39275598 2.5720944 -3.1341521 1.7403256 -515.81546 0 899500 -515.81546 -515.81546 0.50084839 0.91677508 0.469506 0.11626409 -515.81546 0 899600 -515.81546 -515.81546 0.023858696 -0.13443253 0.070728688 0.13527993 -515.81546 0 899700 -515.81546 -515.81546 0.076153248 -0.018755224 -0.079030265 0.32624523 -515.81546 0 899759 -515.81546 -515.81546 -0.013218426 -0.0074027674 -0.0013113589 -0.030941152 -515.81546 0 Loop time of 0.854253 on 1 procs for 453 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.815320851 -515.815463728 -515.815463728 Force two-norm initial, final = 0.553694 2.52108e-05 Force max component initial, final = 0.399532 2.44364e-05 Final line search alpha, max atom move = 1 2.44364e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74135 | 0.74135 | 0.74135 | 0.0 | 86.78 Neigh | 0.038515 | 0.038515 | 0.038515 | 0.0 | 4.51 Comm | 0.01771 | 0.01771 | 0.01771 | 0.0 | 2.07 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.07 Other | | 0.05595 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24917 ave 24917 max 24917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24917 Ave neighs/atom = 214.802 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899759 -515.75836 -515.75836 78.953545 414.13554 -425.2671 247.99219 -515.75836 0 899800 -515.75875 -515.75875 -2.8649409 12.262234 -1.8133972 -19.043659 -515.75875 0 899900 -515.75877 -515.75877 -3.4925945 -8.2066846 0.1617388 -2.4328377 -515.75877 0 900000 -515.75877 -515.75877 -1.457089 -4.6427941 0.93154696 -0.66001987 -515.75877 0 900100 -515.75877 -515.75877 -0.28080474 0.19355984 -0.2367587 -0.79921535 -515.75877 0 900200 -515.75877 -515.75877 -0.019762569 0.02897836 -0.022937466 -0.065328601 -515.75877 0 900300 -515.75877 -515.75877 -0.0013959759 0.013626205 -0.005895654 -0.011918479 -515.75877 0 900400 -515.75877 -515.75877 -1.0325928e-05 -1.2982245e-05 2.7822256e-05 -4.5817795e-05 -515.75877 0 900500 -515.75877 -515.75877 1.05954e-07 1.2106743e-07 7.9855339e-08 1.1693922e-07 -515.75877 0 900578 -515.75877 -515.75877 -3.8518473e-08 -1.0932393e-08 -3.548097e-08 -6.9142055e-08 -515.75877 0 Loop time of 1.57827 on 1 procs for 819 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.758364779 -515.758768562 -515.758768562 Force two-norm initial, final = 0.515778 6.35184e-11 Force max component initial, final = 0.335873 5.46061e-11 Final line search alpha, max atom move = 1 5.46061e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3534 | 1.3534 | 1.3534 | 0.0 | 85.75 Neigh | 0.04514 | 0.04514 | 0.04514 | 0.0 | 2.86 Comm | 0.035016 | 0.035016 | 0.035016 | 0.0 | 2.22 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.02 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.07 Other | | 0.1433 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24924 ave 24924 max 24924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24924 Ave neighs/atom = 214.862 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900578 -515.66066 -515.66066 120.61723 286.50167 -353.57411 428.92414 -515.66066 0 900600 -515.66159 -515.66159 -57.768307 -98.022963 61.590538 -136.8725 -515.66159 0 900700 -515.66167 -515.66167 3.7139846 1.4732811 4.963511 4.7051617 -515.66167 0 900800 -515.66167 -515.66167 -0.22334618 0.10670859 -0.054384578 -0.72236257 -515.66167 0 900900 -515.66167 -515.66167 0.14031606 0.30971678 -0.085569712 0.19680112 -515.66167 0 901000 -515.66167 -515.66167 -0.053790743 -0.049828799 -0.030800617 -0.080742813 -515.66167 0 901100 -515.66167 -515.66167 -0.01919834 0.011086592 0.037604288 -0.1062859 -515.66167 0 901200 -515.66167 -515.66167 -0.0066357743 -0.0097408718 -0.0060686841 -0.0040977671 -515.66167 0 901300 -515.66167 -515.66167 -0.00024289608 -0.00081394011 0.0004800096 -0.00039475773 -515.66167 0 901305 -515.66167 -515.66167 -0.042243156 -0.04425221 -0.043517003 -0.038960255 -515.66167 0 Loop time of 1.61358 on 1 procs for 727 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.660662108 -515.661667715 -515.661667715 Force two-norm initial, final = 0.515395 5.80098e-05 Force max component initial, final = 0.338785 3.49534e-05 Final line search alpha, max atom move = 1 3.49534e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3764 | 1.3764 | 1.3764 | 0.0 | 85.30 Neigh | 0.024255 | 0.024255 | 0.024255 | 0.0 | 1.50 Comm | 0.043695 | 0.043695 | 0.043695 | 0.0 | 2.71 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.06 Other | | 0.1681 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24897 ave 24897 max 24897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24897 Ave neighs/atom = 214.629 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 : 901305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901305 -515.52307 -515.52307 162.97914 141.85442 -266.64407 613.72708 -515.52307 0 901400 -515.52506 -515.52506 -19.788121 -19.823856 -16.060599 -23.479906 -515.52506 0 901500 -515.52507 -515.52507 -3.1486122 0.2962216 -4.2874527 -5.4546054 -515.52507 0 901600 -515.52507 -515.52507 0.042069186 0.14859826 -0.058730294 0.03633959 -515.52507 0 901673 -515.52507 -515.52507 -0.0010161792 -0.012188457 0.0072140932 0.0019258264 -515.52507 0 Loop time of 0.935871 on 1 procs for 368 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.523073128 -515.525070165 -515.525070165 Force two-norm initial, final = 0.57848 1.30123e-05 Force max component initial, final = 0.484807 9.62984e-06 Final line search alpha, max atom move = 1 9.62984e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69252 | 0.69252 | 0.69252 | 0.0 | 74.00 Neigh | 0.073378 | 0.073378 | 0.073378 | 0.0 | 7.84 Comm | 0.029864 | 0.029864 | 0.029864 | 0.0 | 3.19 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.04 Other | | 0.1396 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901673 -515.3504 -515.3504 208.9995 3.5884968 -171.19887 794.60886 -515.3504 0 901700 -515.35351 -515.35351 189.4509 224.34347 237.63588 106.37337 -515.35351 0 901800 -515.35377 -515.35377 -0.49068051 -0.15348369 -0.52781956 -0.79073828 -515.35377 0 901900 -515.35377 -515.35377 1.1101401 2.2898924 0.41985276 0.62067526 -515.35377 0 902000 -515.35377 -515.35377 -0.0017199908 -0.018277056 0.022990116 -0.0098730328 -515.35377 0 902100 -515.35377 -515.35377 -9.9935518e-06 6.0932884e-05 -5.0764081e-05 -4.0149458e-05 -515.35377 0 902151 -515.35377 -515.35377 -2.9592074e-10 -1.177834e-08 -4.291525e-09 1.5182103e-08 -515.35377 0 Loop time of 1.21973 on 1 procs for 478 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.350398968 -515.35377107 -515.35377107 Force two-norm initial, final = 0.694086 3.22719e-11 Force max component initial, final = 0.627799 1.19937e-11 Final line search alpha, max atom move = 1 1.19937e-11 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0301 | 1.0301 | 1.0301 | 0.0 | 84.46 Neigh | 0.0419 | 0.0419 | 0.0419 | 0.0 | 3.44 Comm | 0.02529 | 0.02529 | 0.02529 | 0.0 | 2.07 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.05 Other | | 0.1217 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24864 ave 24864 max 24864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24864 Ave neighs/atom = 214.345 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902151 -515.15118 -515.15118 262.54176 -104.40047 -76.234054 968.2598 -515.15118 0 902200 -515.15606 -515.15606 -75.633793 -72.00429 -43.844939 -111.05215 -515.15606 0 902300 -515.15626 -515.15626 -0.88175482 -3.3513787 -0.84643585 1.5525501 -515.15626 0 902400 -515.15626 -515.15626 -1.3146311 -3.2428904 2.7887188 -3.4897216 -515.15626 0 902500 -515.15626 -515.15626 -0.47025661 -0.29303798 -1.8452281 0.72749624 -515.15626 0 902600 -515.15626 -515.15626 0.032350676 0.071649725 -0.020902256 0.04630456 -515.15626 0 902700 -515.15626 -515.15626 0.00066022986 0.00091376844 0.00010691591 0.00096000522 -515.15626 0 902800 -515.15626 -515.15626 9.5696713e-06 1.2792866e-05 1.6107578e-06 1.430539e-05 -515.15626 0 902871 -515.15626 -515.15626 4.6324098e-06 -1.6934332e-05 2.6034793e-05 4.7967682e-06 -515.15626 0 Loop time of 1.40864 on 1 procs for 720 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.151178135 -515.156261239 -515.156261239 Force two-norm initial, final = 0.83323 2.54119e-08 Force max component initial, final = 0.76518 2.05799e-08 Final line search alpha, max atom move = 1 2.05799e-08 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0831 | 1.0831 | 1.0831 | 0.0 | 76.89 Neigh | 0.14229 | 0.14229 | 0.14229 | 0.0 | 10.10 Comm | 0.046938 | 0.046938 | 0.046938 | 0.0 | 3.33 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.07 Other | | 0.1351 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902871 -514.93714 -514.93714 325.43965 -162.30184 8.9486225 1129.6722 -514.93714 0 902900 -514.94358 -514.94358 31.389398 23.850353 46.223145 24.094696 -514.94358 0 903000 -514.94415 -514.94415 5.35812 4.6402938 7.4954343 3.938632 -514.94415 0 903100 -514.94416 -514.94416 -1.4228324 0.67977069 -5.4357432 0.48747546 -514.94416 0 903200 -514.94416 -514.94416 -2.2543847 -1.6941467 -0.32203097 -4.7469764 -514.94416 0 903300 -514.94416 -514.94416 0.19531426 0.34541874 0.79176018 -0.55123613 -514.94416 0 903400 -514.94416 -514.94416 0.04590984 0.0069307834 -0.14552761 0.27632635 -514.94416 0 903500 -514.94416 -514.94416 0.0049461714 0.0077087938 -0.00376676 0.01089648 -514.94416 0 903600 -514.94416 -514.94416 -0.00016295607 -0.0030641707 0.00076853966 0.0018067628 -514.94416 0 903700 -514.94416 -514.94416 -2.1274575e-06 8.6661978e-05 -2.7414788e-05 -6.5629563e-05 -514.94416 0 903800 -514.94416 -514.94416 -3.7171464e-08 -2.4321336e-08 -1.1948268e-08 -7.5244788e-08 -514.94416 0 903805 -514.94416 -514.94416 -4.6697411e-10 -5.0477343e-09 -1.0671872e-08 1.4318684e-08 -514.94416 0 Loop time of 1.4034 on 1 procs for 934 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.937141501 -514.944161684 -514.944161684 Force two-norm initial, final = 0.969072 1.68828e-11 Force max component initial, final = 0.893032 1.13184e-11 Final line search alpha, max atom move = 1 1.13184e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1691 | 1.1691 | 1.1691 | 0.0 | 83.30 Neigh | 0.057949 | 0.057949 | 0.057949 | 0.0 | 4.13 Comm | 0.051197 | 0.051197 | 0.051197 | 0.0 | 3.65 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.02 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.08 Other | | 0.1237 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903805 -514.72209 -514.72209 393.00388 -160.77355 77.96781 1261.8174 -514.72209 0 903900 -514.73097 -514.73097 68.930801 80.296104 27.489088 99.007211 -514.73097 0 904000 -514.73102 -514.73102 -3.2019002 -4.2760527 -5.7438839 0.4142359 -514.73102 0 904100 -514.73102 -514.73102 -0.30139944 -0.41956406 -0.32441282 -0.16022144 -514.73102 0 904199 -514.73102 -514.73102 -0.0045409958 -0.020521648 -0.017255985 0.024154645 -514.73102 0 Loop time of 0.517276 on 1 procs for 394 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 = -514.722092403 -514.731021604 -514.731021604 Force two-norm initial, final = 1.07698 2.92712e-05 Force max component initial, final = 0.997943 1.91027e-05 Final line search alpha, max atom move = 1 1.91027e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40554 | 0.40554 | 0.40554 | 0.0 | 78.40 Neigh | 0.053499 | 0.053499 | 0.053499 | 0.0 | 10.34 Comm | 0.017269 | 0.017269 | 0.017269 | 0.0 | 3.34 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.09 Other | | 0.04044 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24780 ave 24780 max 24780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24780 Ave neighs/atom = 213.621 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904199 -514.76851 -514.76851 -95.623692 -33.783892 47.148476 -300.23566 -514.76851 0 904200 -514.76852 -514.76852 62.835226 71.145737 97.766153 19.593789 -514.76852 0 904300 -514.76887 -514.76887 -4.4537222 -5.499127 -5.6779462 -2.1840934 -514.76887 0 904400 -514.76887 -514.76887 -5.4805193 -5.9266564 -6.1712502 -4.3436514 -514.76887 0 904500 -514.76887 -514.76887 -0.72334357 -1.2708834 -1.125612 0.22646463 -514.76887 0 904600 -514.76887 -514.76887 -0.0096831464 -0.0049158391 -0.011503176 -0.012630424 -514.76887 0 904700 -514.76887 -514.76887 -0.0014762999 -0.0021874674 -0.0018865242 -0.00035490809 -514.76887 0 904800 -514.76887 -514.76887 -1.8953183e-05 2.7658642e-05 -5.1874444e-06 -7.9330748e-05 -514.76887 0 904900 -514.76887 -514.76887 -7.5972174e-07 2.7407589e-06 -3.2214201e-06 -1.798504e-06 -514.76887 0 905000 -514.76887 -514.76887 -2.2282532e-08 1.4052036e-08 -1.5374956e-07 7.2849927e-08 -514.76887 0 905063 -514.76887 -514.76887 -1.737735e-08 1.091238e-08 -2.5850123e-08 -3.7194307e-08 -514.76887 0 Loop time of 1.45333 on 1 procs for 864 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.768505196 -514.768871963 -514.768871963 Force two-norm initial, final = 0.251122 3.73218e-11 Force max component initial, final = 0.237589 2.94338e-11 Final line search alpha, max atom move = 1 2.94338e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2195 | 1.2195 | 1.2195 | 0.0 | 83.91 Neigh | 0.062094 | 0.062094 | 0.062094 | 0.0 | 4.27 Comm | 0.066173 | 0.066173 | 0.066173 | 0.0 | 4.55 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.06 Other | | 0.1044 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24784 ave 24784 max 24784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24784 Ave neighs/atom = 213.655 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 : 905063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905063 -514.56008 -514.56008 423.78036 -134.65871 113.48115 1292.5186 -514.56008 0 905100 -514.56905 -514.56905 -188.61242 -281.05897 -79.432972 -205.34532 -514.56905 0 905200 -514.56961 -514.56961 -14.638012 -44.965586 19.624783 -18.573232 -514.56961 0 905300 -514.56965 -514.56965 0.065536724 -0.44961801 -1.2072722 1.8535004 -514.56965 0 905400 -514.56965 -514.56965 -0.55087279 1.1975409 -0.87948323 -1.970676 -514.56965 0 905500 -514.56965 -514.56965 -0.10670624 -0.081416378 -0.13080019 -0.10790216 -514.56965 0 905600 -514.56965 -514.56965 -0.0045053382 -0.006999097 -0.0070806624 0.00056374471 -514.56965 0 905700 -514.56965 -514.56965 -2.76483e-06 5.7352556e-06 -4.5377644e-05 3.1347898e-05 -514.56965 0 905800 -514.56965 -514.56965 8.6519632e-09 -2.1927648e-07 -3.4078752e-07 5.8601989e-07 -514.56965 0 905900 -514.56965 -514.56965 7.1050041e-09 8.8295408e-11 -1.2660346e-08 3.3887062e-08 -514.56965 0 905959 -514.56965 -514.56965 1.5104118e-08 2.3146931e-08 1.4031316e-08 8.1341076e-09 -514.56965 0 Loop time of 2.00491 on 1 procs for 896 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.560084574 -514.569646503 -514.569646503 Force two-norm initial, final = 1.09837 2.24812e-11 Force max component initial, final = 1.02269 1.83298e-11 Final line search alpha, max atom move = 1 1.83298e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6926 | 1.6926 | 1.6926 | 0.0 | 84.42 Neigh | 0.071377 | 0.071377 | 0.071377 | 0.0 | 3.56 Comm | 0.086475 | 0.086475 | 0.086475 | 0.0 | 4.31 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0011756 | 0.0011756 | 0.0011756 | 0.0 | 0.06 Other | | 0.153 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24768 ave 24768 max 24768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24768 Ave neighs/atom = 213.517 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905959 -514.3821 -514.3821 467.46282 -41.386102 140.61107 1303.1635 -514.3821 0 906000 -514.39153 -514.39153 46.385738 -95.011768 88.521024 145.64796 -514.39153 0 906100 -514.39227 -514.39227 -8.7079421 -8.2314817 0.080344371 -17.972689 -514.39227 0 906200 -514.39229 -514.39229 -1.4944222 2.8512726 0.54475889 -7.8792982 -514.39229 0 906300 -514.39229 -514.39229 1.3361634 1.3969372 2.3236655 0.28788765 -514.39229 0 906400 -514.39229 -514.39229 -0.775039 -0.42100261 -1.2812265 -0.62288784 -514.39229 0 906500 -514.39229 -514.39229 -0.0062257268 -0.014473487 0.0010983997 -0.0053020927 -514.39229 0 906600 -514.39229 -514.39229 1.9937374e-05 1.8975731e-05 2.2732894e-05 1.8103497e-05 -514.39229 0 906696 -514.39229 -514.39229 -2.5925207e-08 -1.1837578e-07 -7.9106704e-08 1.1970686e-07 -514.39229 0 Loop time of 1.49334 on 1 procs for 737 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.382097684 -514.392290509 -514.392290509 Force two-norm initial, final = 1.10091 4.2249e-10 Force max component initial, final = 1.03181 1.05959e-10 Final line search alpha, max atom move = 1 1.05959e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1809 | 1.1809 | 1.1809 | 0.0 | 79.08 Neigh | 0.128 | 0.128 | 0.128 | 0.0 | 8.57 Comm | 0.059552 | 0.059552 | 0.059552 | 0.0 | 3.99 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.07 Other | | 0.1237 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24740 ave 24740 max 24740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24740 Ave neighs/atom = 213.276 Neighbor list builds = 101 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906696 -514.23526 -514.23526 487.66623 71.816083 151.28099 1239.9016 -514.23526 0 906700 -514.23831 -514.23831 -1094.8688 -1871.1396 -2141.5032 728.0364 -514.23831 0 906800 -514.245 -514.245 -37.28142 -47.464796 -28.973708 -35.405754 -514.245 0 906900 -514.24503 -514.24503 -2.8930297 -1.4682806 20.029797 -27.240605 -514.24503 0 907000 -514.24505 -514.24505 1.1493011 1.6910279 0.21826027 1.538615 -514.24505 0 907100 -514.24505 -514.24505 -0.0053310747 0.091726692 0.0018157442 -0.10953566 -514.24505 0 907200 -514.24505 -514.24505 -0.012568686 0.13397928 -0.088475109 -0.083210227 -514.24505 0 907300 -514.24505 -514.24505 -0.0060071895 -0.1149828 0.054170032 0.042791204 -514.24505 0 907400 -514.24505 -514.24505 -0.0029996908 -0.016468777 0.017669267 -0.010199563 -514.24505 0 907500 -514.24505 -514.24505 -3.6965334e-05 -4.2693133e-05 -4.8475939e-05 -1.9726929e-05 -514.24505 0 907575 -514.24505 -514.24505 2.3277565e-08 3.0714319e-08 1.4781314e-08 2.433706e-08 -514.24505 0 Loop time of 1.13125 on 1 procs for 879 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.23526082 -514.245046836 -514.245046836 Force two-norm initial, final = 1.04718 4.56934e-11 Force max component initial, final = 0.9825 2.43594e-11 Final line search alpha, max atom move = 1 2.43594e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93433 | 0.93433 | 0.93433 | 0.0 | 82.59 Neigh | 0.054847 | 0.054847 | 0.054847 | 0.0 | 4.85 Comm | 0.030773 | 0.030773 | 0.030773 | 0.0 | 2.72 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.08 Other | | 0.1101 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24728 ave 24728 max 24728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24728 Ave neighs/atom = 213.172 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907575 -514.12339 -514.12339 470.96849 169.98174 142.03066 1100.8931 -514.12339 0 907600 -514.13012 -514.13012 -72.797807 -51.075047 -82.05614 -85.262232 -514.13012 0 907700 -514.13159 -514.13159 6.0989106 -0.31014359 4.7334221 13.873453 -514.13159 0 907800 -514.1316 -514.1316 -5.8930339 -3.1602155 -3.2206066 -11.29828 -514.1316 0 907900 -514.1316 -514.1316 1.025917 1.2416618 1.0529593 0.78312986 -514.1316 0 908000 -514.1316 -514.1316 -0.012960942 -0.52738704 0.19042171 0.2980825 -514.1316 0 908100 -514.1316 -514.1316 -0.0530412 -0.075702688 -0.026041691 -0.057379219 -514.1316 0 908200 -514.1316 -514.1316 0.000723516 0.0022625062 0.0038121448 -0.003904103 -514.1316 0 908300 -514.1316 -514.1316 -1.6533245e-07 1.4237019e-05 -1.3951117e-05 -7.8189982e-07 -514.1316 0 908361 -514.1316 -514.1316 1.8490238e-08 6.3936244e-08 -2.0840065e-07 1.9993512e-07 -514.1316 0 Loop time of 1.67247 on 1 procs for 786 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.123385866 -514.131598585 -514.131598585 Force two-norm initial, final = 0.93688 4.34517e-10 Force max component initial, final = 0.873112 1.65413e-10 Final line search alpha, max atom move = 1 1.65413e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4089 | 1.4089 | 1.4089 | 0.0 | 84.24 Neigh | 0.050493 | 0.050493 | 0.050493 | 0.0 | 3.02 Comm | 0.045684 | 0.045684 | 0.045684 | 0.0 | 2.73 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.05 Other | | 0.1662 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24736 ave 24736 max 24736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24736 Ave neighs/atom = 213.241 Neighbor list builds = 93 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908361 -514.0454 -514.0454 417.48937 234.56965 118.61488 899.28358 -514.0454 0 908400 -514.05063 -514.05063 -60.899479 -79.768643 -34.472412 -68.457383 -514.05063 0 908500 -514.05122 -514.05122 -0.15243006 0.51422072 -0.29699174 -0.67451917 -514.05122 0 908600 -514.05122 -514.05122 1.5618275 1.4987408 -2.8615462 6.048288 -514.05122 0 908700 -514.05122 -514.05122 1.00107 1.4258444 2.1137297 -0.53636422 -514.05122 0 908800 -514.05122 -514.05122 -0.12270671 -0.64542387 -0.52879311 0.80609685 -514.05122 0 908877 -514.05122 -514.05122 -0.029744558 0.040868973 -0.0051662079 -0.12493644 -514.05122 0 Loop time of 0.967377 on 1 procs for 516 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.045398469 -514.051220754 -514.051220754 Force two-norm initial, final = 0.778969 0.000113771 Force max component initial, final = 0.713843 9.91879e-05 Final line search alpha, max atom move = 1 9.91879e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77263 | 0.77263 | 0.77263 | 0.0 | 79.87 Neigh | 0.092699 | 0.092699 | 0.092699 | 0.0 | 9.58 Comm | 0.020865 | 0.020865 | 0.020865 | 0.0 | 2.16 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.06 Other | | 0.08045 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24734 ave 24734 max 24734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24734 Ave neighs/atom = 213.224 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908877 -513.99704 -513.99704 323.62151 236.39204 84.482278 649.99021 -513.99704 0 908900 -513.99952 -513.99952 73.658378 35.251237 34.480811 151.24309 -513.99952 0 909000 -514.00024 -514.00024 2.3602762 -13.573963 21.809472 -1.1546803 -514.00024 0 909100 -514.00026 -514.00026 -0.65826647 -2.5881421 -1.9564254 2.5697681 -514.00026 0 909200 -514.00026 -514.00026 -0.18914941 -0.22111627 -0.685658 0.33932604 -514.00026 0 909300 -514.00026 -514.00026 0.0076691566 0.0042551195 0.060232721 -0.04148037 -514.00026 0 909400 -514.00026 -514.00026 0.038610224 0.032953042 0.053607705 0.029269927 -514.00026 0 909484 -514.00026 -514.00026 -0.0024658409 -0.0037144478 -0.013838115 0.01015504 -514.00026 0 Loop time of 1.37518 on 1 procs for 607 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.99704016 -514.000257678 -514.000257678 Force two-norm initial, final = 0.577411 1.41723e-05 Force max component initial, final = 0.516365 1.09999e-05 Final line search alpha, max atom move = 1 1.09999e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1635 | 1.1635 | 1.1635 | 0.0 | 84.61 Neigh | 0.09148 | 0.09148 | 0.09148 | 0.0 | 6.65 Comm | 0.039647 | 0.039647 | 0.039647 | 0.0 | 2.88 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.06 Other | | 0.0795 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24722 ave 24722 max 24722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24722 Ave neighs/atom = 213.121 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909484 -513.97302 -513.97302 192.43154 164.71727 42.826378 369.75098 -513.97302 0 909500 -513.97369 -513.97369 15.847732 -36.660012 42.532957 41.670251 -513.97369 0 909600 -513.97412 -513.97412 2.9585547 34.315176 3.6851666 -29.124678 -513.97412 0 909700 -513.97413 -513.97413 -2.2609666 7.1536017 -2.6035137 -11.332988 -513.97413 0 909800 -513.97413 -513.97413 -0.17913619 -0.076374098 -0.16493582 -0.29609865 -513.97413 0 909900 -513.97413 -513.97413 0.0017898597 -0.013133077 -0.023890577 0.042393233 -513.97413 0 910000 -513.97413 -513.97413 0.001292529 0.0011097357 0.0012854675 0.0014823837 -513.97413 0 910100 -513.97413 -513.97413 1.0560263e-07 9.5601222e-07 -3.4922038e-07 -2.8998395e-07 -513.97413 0 910200 -513.97413 -513.97413 5.6276209e-08 9.6104363e-08 9.7606454e-08 -2.4882189e-08 -513.97413 0 910268 -513.97413 -513.97413 4.3031288e-08 -2.9744182e-08 -4.5510728e-08 2.0434878e-07 -513.97413 0 Loop time of 1.39272 on 1 procs for 784 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.973022964 -513.974127725 -513.974127725 Force two-norm initial, final = 0.336627 1.69003e-10 Force max component initial, final = 0.293919 1.6245e-10 Final line search alpha, max atom move = 1 1.6245e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2166 | 1.2166 | 1.2166 | 0.0 | 87.36 Neigh | 0.04391 | 0.04391 | 0.04391 | 0.0 | 3.15 Comm | 0.044218 | 0.044218 | 0.044218 | 0.0 | 3.17 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.06 Other | | 0.08683 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24705 ave 24705 max 24705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24705 Ave neighs/atom = 212.974 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910268 -513.96936 -513.96936 38.893996 45.058793 -2.337108 73.960303 -513.96936 0 910300 -513.96944 -513.96944 -42.943485 -55.240861 -37.763214 -35.826381 -513.96944 0 910400 -513.96945 -513.96945 -3.6966313 -4.1813845 -6.7273991 -0.18111023 -513.96945 0 910500 -513.96945 -513.96945 -1.5942379 -2.3213963 -0.63662349 -1.8246939 -513.96945 0 910600 -513.96945 -513.96945 -0.91506421 -0.6835817 -1.62997 -0.4316409 -513.96945 0 910700 -513.96945 -513.96945 -0.41601119 0.032953536 -0.19887571 -1.0821114 -513.96945 0 910800 -513.96945 -513.96945 0.24190302 0.20765022 0.42224775 0.095811104 -513.96945 0 910900 -513.96945 -513.96945 0.014775196 0.0078924317 0.12639043 -0.089957278 -513.96945 0 911000 -513.96945 -513.96945 0.23068926 0.39004758 0.14753346 0.15448673 -513.96945 0 911100 -513.96945 -513.96945 0.0044260411 0.0048289551 0.0051534918 0.0032956766 -513.96945 0 911200 -513.96945 -513.96945 0.00012865014 0.00019161789 5.1532762e-05 0.00014279977 -513.96945 0 911300 -513.96945 -513.96945 6.2126091e-05 5.8344806e-05 5.942858e-05 6.8604889e-05 -513.96945 0 911344 -513.96945 -513.96945 1.6632207e-06 1.5630779e-06 1.5016104e-06 1.9249738e-06 -513.96945 0 Loop time of 2.1116 on 1 procs for 1076 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.969361903 -513.96945355 -513.96945355 Force two-norm initial, final = 0.0737758 2.31399e-09 Force max component initial, final = 0.0588133 1.53076e-09 Final line search alpha, max atom move = 1 1.53076e-09 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7903 | 1.7903 | 1.7903 | 0.0 | 84.79 Neigh | 0.036951 | 0.036951 | 0.036951 | 0.0 | 1.75 Comm | 0.086392 | 0.086392 | 0.086392 | 0.0 | 4.09 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.02 Modify | 0.0016296 | 0.0016296 | 0.0016296 | 0.0 | 0.08 Other | | 0.1959 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24693 ave 24693 max 24693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24693 Ave neighs/atom = 212.871 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911344 -513.98502 -513.98502 -119.91238 -87.88218 -48.137629 -223.71733 -513.98502 0 911400 -513.98543 -513.98543 9.7076547 8.3236861 6.5489011 14.250377 -513.98543 0 911500 -513.98548 -513.98548 -12.530556 -15.957076 -8.5499129 -13.084681 -513.98548 0 911600 -513.98548 -513.98548 -1.1898159 0.084313271 -2.4984517 -1.1553094 -513.98548 0 911700 -513.98548 -513.98548 0.97488162 0.87999148 1.7068501 0.33780332 -513.98548 0 911800 -513.98548 -513.98548 0.75261226 0.78292526 0.6695974 0.80531413 -513.98548 0 911900 -513.98548 -513.98548 0.088423265 -0.018054816 0.17278638 0.11053823 -513.98548 0 912000 -513.98548 -513.98548 -0.023840615 -0.057668643 -0.0054543385 -0.0083988635 -513.98548 0 912100 -513.98548 -513.98548 -0.034962665 -0.086175107 0.011779235 -0.030492122 -513.98548 0 912200 -513.98548 -513.98548 -7.148235e-05 -6.7982924e-05 -7.4517275e-05 -7.1946851e-05 -513.98548 0 912297 -513.98548 -513.98548 3.7151931e-08 -4.6323999e-09 6.7020277e-08 4.9067916e-08 -513.98548 0 Loop time of 1.51214 on 1 procs for 953 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.98502467 -513.985480723 -513.985480723 Force two-norm initial, final = 0.20356 2.53567e-10 Force max component initial, final = 0.177913 5.32869e-11 Final line search alpha, max atom move = 1 5.32869e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3301 | 1.3301 | 1.3301 | 0.0 | 87.96 Neigh | 0.032965 | 0.032965 | 0.032965 | 0.0 | 2.18 Comm | 0.036976 | 0.036976 | 0.036976 | 0.0 | 2.45 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.02 Modify | 0.0012791 | 0.0012791 | 0.0012791 | 0.0 | 0.08 Other | | 0.1106 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24681 ave 24681 max 24681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24681 Ave neighs/atom = 212.767 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912297 -514.02228 -514.02228 -266.71729 -197.71959 -92.108028 -510.32427 -514.02228 0 912300 -514.0225 -514.0225 484.08016 545.1469 -32.113352 939.20694 -514.0225 0 912400 -514.02436 -514.02436 -9.3068037 -15.004946 -14.964757 2.0492914 -514.02436 0 912500 -514.02439 -514.02439 -0.80610596 2.7630002 -2.4733279 -2.7079901 -514.02439 0 912600 -514.02439 -514.02439 -0.14042781 -0.85820336 0.24147895 0.19544099 -514.02439 0 912700 -514.02439 -514.02439 0.00050757479 -0.0066930541 0.0041779527 0.0040378258 -514.02439 0 912800 -514.02439 -514.02439 3.3167186e-05 -0.00043077224 -7.3781097e-05 0.0006040549 -514.02439 0 912900 -514.02439 -514.02439 2.7121609e-08 -5.6925104e-08 1.1001726e-07 2.8272675e-08 -514.02439 0 912933 -514.02439 -514.02439 -7.2418755e-08 -1.9253368e-08 -9.9517569e-08 -9.8485327e-08 -514.02439 0 Loop time of 1.40218 on 1 procs for 636 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.022280971 -514.02438866 -514.02438866 Force two-norm initial, final = 0.459208 3.4579e-10 Force max component initial, final = 0.405747 7.93939e-11 Final line search alpha, max atom move = 1 7.93939e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1762 | 1.1762 | 1.1762 | 0.0 | 83.88 Neigh | 0.064126 | 0.064126 | 0.064126 | 0.0 | 4.57 Comm | 0.026466 | 0.026466 | 0.026466 | 0.0 | 1.89 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.06 Other | | 0.1344 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24689 ave 24689 max 24689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24689 Ave neighs/atom = 212.836 Neighbor list builds = 103 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912933 -514.0858 -514.0858 -385.93006 -252.43807 -131.61668 -773.73544 -514.0858 0 913000 -514.09001 -514.09001 -4.7575067 -83.4082 -43.144267 112.27995 -514.09001 0 913100 -514.09039 -514.09039 4.8940863 5.6666941 5.3425167 3.673048 -514.09039 0 913200 -514.0904 -514.0904 0.95432148 0.19227593 2.0051113 0.66557719 -514.0904 0 913300 -514.0904 -514.0904 -1.7764804 -2.8884121 -0.9370379 -1.5039913 -514.0904 0 913400 -514.0904 -514.0904 0.075680595 0.082094014 0.131214 0.013733773 -514.0904 0 913500 -514.0904 -514.0904 0.019447403 0.03168567 0.011274309 0.01538223 -514.0904 0 913552 -514.0904 -514.0904 0.00026792437 0.0011482655 -7.1692817e-05 -0.00027279953 -514.0904 0 Loop time of 1.38383 on 1 procs for 619 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.085799615 -514.090402688 -514.090402688 Force two-norm initial, final = 0.683188 1.45784e-06 Force max component initial, final = 0.61487 9.11929e-07 Final line search alpha, max atom move = 1 9.11929e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1348 | 1.1348 | 1.1348 | 0.0 | 82.00 Neigh | 0.1212 | 0.1212 | 0.1212 | 0.0 | 8.76 Comm | 0.02598 | 0.02598 | 0.02598 | 0.0 | 1.88 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.05 Other | | 0.101 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24715 ave 24715 max 24715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24715 Ave neighs/atom = 213.06 Neighbor list builds = 130 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913552 -514.18075 -514.18075 -473.5934 -244.3269 -161.74297 -1014.7103 -514.18075 0 913600 -514.18709 -514.18709 30.220688 151.75455 -146.90382 85.811328 -514.18709 0 913700 -514.18813 -514.18813 -8.4732073 -29.712402 -7.7039075 11.996687 -514.18813 0 913800 -514.18815 -514.18815 -2.8394729 4.73059 -3.6665344 -9.5824743 -514.18815 0 913900 -514.18815 -514.18815 -0.09995667 -1.947462 0.937432 0.71015996 -514.18815 0 914000 -514.18815 -514.18815 -0.1037975 -0.10177934 -0.12915265 -0.080460501 -514.18815 0 914100 -514.18815 -514.18815 0.0028668988 0.0035682536 0.004041968 0.00099047474 -514.18815 0 914200 -514.18815 -514.18815 8.7434945e-05 -2.8076507e-05 3.8640414e-05 0.00025174093 -514.18815 0 914300 -514.18815 -514.18815 -6.2596445e-05 -6.1008898e-05 -6.588728e-05 -6.0893157e-05 -514.18815 0 914400 -514.18815 -514.18815 5.0468179e-10 -1.1744779e-08 1.2405835e-08 8.5298849e-10 -514.18815 0 914468 -514.18815 -514.18815 3.324039e-09 5.8967313e-09 1.9576043e-09 2.1177815e-09 -514.18815 0 Loop time of 2.01515 on 1 procs for 916 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.180753474 -514.188150201 -514.188150201 Force two-norm initial, final = 0.876794 6.48514e-12 Force max component initial, final = 0.805788 4.67896e-12 Final line search alpha, max atom move = 1 4.67896e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7854 | 1.7854 | 1.7854 | 0.0 | 88.60 Neigh | 0.064261 | 0.064261 | 0.064261 | 0.0 | 3.19 Comm | 0.034966 | 0.034966 | 0.034966 | 0.0 | 1.74 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.05 Other | | 0.1292 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24734 ave 24734 max 24734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24734 Ave neighs/atom = 213.224 Neighbor list builds = 115 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914468 -514.311 -514.311 -537.99302 -196.88743 -180.84419 -1236.2474 -514.311 0 914500 -514.31949 -514.31949 -15.168119 -26.597589 -21.206578 2.2998112 -514.31949 0 914600 -514.32089 -514.32089 -6.322007 -0.34899899 -43.105723 24.488701 -514.32089 0 914700 -514.32098 -514.32098 -0.17300485 -0.19162844 0.077928141 -0.40531427 -514.32098 0 914800 -514.32098 -514.32098 -2.3717956 0.69143657 -4.6330618 -3.1737615 -514.32098 0 914900 -514.32098 -514.32098 -0.019243228 -0.0033272766 -0.0077296664 -0.046672742 -514.32098 0 915000 -514.32098 -514.32098 -2.0966352e-05 1.9929514e-05 -4.016715e-05 -4.266142e-05 -514.32098 0 915100 -514.32098 -514.32098 -1.7988673e-06 2.0269367e-06 1.1596343e-05 -1.9019882e-05 -514.32098 0 915200 -514.32098 -514.32098 8.5426123e-07 3.323195e-07 3.2512612e-06 -1.020797e-06 -514.32098 0 915254 -514.32098 -514.32098 4.6883472e-08 9.6057702e-08 4.7596752e-08 -3.0040378e-09 -514.32098 0 Loop time of 1.34419 on 1 procs for 786 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.31099788 -514.320982193 -514.320982193 Force two-norm initial, final = 1.05068 9.45204e-11 Force max component initial, final = 0.980868 7.61463e-11 Final line search alpha, max atom move = 1 7.61463e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0458 | 1.0458 | 1.0458 | 0.0 | 77.80 Neigh | 0.17649 | 0.17649 | 0.17649 | 0.0 | 13.13 Comm | 0.033786 | 0.033786 | 0.033786 | 0.0 | 2.51 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.08 Other | | 0.08677 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24755 ave 24755 max 24755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24755 Ave neighs/atom = 213.405 Neighbor list builds = 140 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915254 -514.47743 -514.47743 -569.62597 -115.5004 -183.28508 -1410.0924 -514.47743 0 915300 -514.488 -514.488 -49.534925 4.3722373 -149.82521 -3.1518018 -514.488 0 915400 -514.48903 -514.48903 4.1354538 5.3435516 3.3968736 3.6659361 -514.48903 0 915500 -514.48905 -514.48905 11.354792 10.774454 10.408121 12.881802 -514.48905 0 915600 -514.48905 -514.48905 -0.2216607 -0.23775464 -1.6247259 1.1974984 -514.48905 0 915700 -514.48905 -514.48905 -0.0038091684 0.057238195 -0.043650258 -0.025015442 -514.48905 0 915800 -514.48905 -514.48905 -0.00074715364 0.00013528924 -0.0071816637 0.0048049136 -514.48905 0 915900 -514.48905 -514.48905 -0.00016226298 -0.00028010764 -0.00011208918 -9.459213e-05 -514.48905 0 916000 -514.48905 -514.48905 -2.6664602e-06 -2.054069e-06 -3.4304572e-06 -2.5148544e-06 -514.48905 0 916100 -514.48905 -514.48905 -2.1023608e-09 -2.7291702e-08 2.7428902e-08 -6.4442825e-09 -514.48905 0 916126 -514.48905 -514.48905 1.2046435e-08 6.5869703e-09 2.3656139e-08 5.8961946e-09 -514.48905 0 Loop time of 1.82694 on 1 procs for 872 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.47742753 -514.48904675 -514.48904675 Force two-norm initial, final = 1.18522 2.15477e-11 Force max component initial, final = 1.11777 1.87373e-11 Final line search alpha, max atom move = 1 1.87373e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5811 | 1.5811 | 1.5811 | 0.0 | 86.54 Neigh | 0.066685 | 0.066685 | 0.066685 | 0.0 | 3.65 Comm | 0.055427 | 0.055427 | 0.055427 | 0.0 | 3.03 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0013309 | 0.0013309 | 0.0013309 | 0.0 | 0.07 Other | | 0.1222 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 110 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916126 -514.67571 -514.67571 -561.1457 -12.826472 -164.40411 -1506.2065 -514.67571 0 916200 -514.68707 -514.68707 -19.990159 -38.527676 -21.033928 -0.40887432 -514.68707 0 916300 -514.68754 -514.68754 0.54211526 0.71469103 0.14558278 0.76607196 -514.68754 0 916400 -514.68754 -514.68754 -2.2875524 -4.0466299 -4.5243916 1.7083641 -514.68754 0 916500 -514.68755 -514.68755 1.2455854 2.2770216 0.63827074 0.82146398 -514.68755 0 916600 -514.68755 -514.68755 0.40564628 0.75743674 -0.4127914 0.8722935 -514.68755 0 916700 -514.68755 -514.68755 0.098599275 0.23165527 0.054518553 0.0096239981 -514.68755 0 916800 -514.68755 -514.68755 0.22819947 0.33820577 0.43249793 -0.086105283 -514.68755 0 916838 -514.68755 -514.68755 0.031976207 0.074808993 -0.00042359876 0.021543227 -514.68755 0 Loop time of 1.9772 on 1 procs for 712 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.675706154 -514.687545938 -514.687545938 Force two-norm initial, final = 1.25892 9.71602e-05 Force max component initial, final = 1.19287 5.91921e-05 Final line search alpha, max atom move = 1 5.91921e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6384 | 1.6384 | 1.6384 | 0.0 | 82.86 Neigh | 0.11739 | 0.11739 | 0.11739 | 0.0 | 5.94 Comm | 0.056907 | 0.056907 | 0.056907 | 0.0 | 2.88 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.05 Other | | 0.1633 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24796 ave 24796 max 24796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24796 Ave neighs/atom = 213.759 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916838 -514.896 -514.896 -520.82057 77.492722 -127.05895 -1512.8955 -514.896 0 916900 -514.90596 -514.90596 -62.602659 -61.516024 -93.313726 -32.978227 -514.90596 0 917000 -514.90675 -514.90675 1.5720417 -0.23403392 2.7004014 2.2497576 -514.90675 0 917100 -514.90678 -514.90678 -1.1732102 5.3764668 -6.744931 -2.1511665 -514.90678 0 917200 -514.90678 -514.90678 -0.026051803 0.09501211 0.12662554 -0.29979306 -514.90678 0 917300 -514.90678 -514.90678 -0.36201117 -0.40870528 -0.24995436 -0.42737388 -514.90678 0 917400 -514.90678 -514.90678 -3.9141925e-06 0.0011325999 -0.00078187247 -0.00036246998 -514.90678 0 917500 -514.90678 -514.90678 7.4121254e-05 0.00014212749 0.00031052591 -0.00023028964 -514.90678 0 917600 -514.90678 -514.90678 1.0457797e-06 1.1340502e-06 1.1322806e-06 8.7100818e-07 -514.90678 0 917667 -514.90678 -514.90678 -1.3959852e-10 -6.2363446e-10 5.2074289e-09 -5.00259e-09 -514.90678 0 Loop time of 1.56397 on 1 procs for 829 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.896003078 -514.906782691 -514.906782691 Force two-norm initial, final = 1.26346 1.28469e-11 Force max component initial, final = 1.1972 4.11855e-12 Final line search alpha, max atom move = 1 4.11855e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2254 | 1.2254 | 1.2254 | 0.0 | 78.35 Neigh | 0.12081 | 0.12081 | 0.12081 | 0.0 | 7.72 Comm | 0.068364 | 0.068364 | 0.068364 | 0.0 | 4.37 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.06 Other | | 0.1483 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24816 ave 24816 max 24816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24816 Ave neighs/atom = 213.931 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917667 -515.12467 -515.12467 -455.67099 133.70564 -69.708438 -1431.0102 -515.12467 0 917700 -515.13243 -515.13243 10.843373 67.845976 -186.62667 151.31081 -515.13243 0 917800 -515.1335 -515.1335 -4.1980267 -4.6030194 -9.7993971 1.8083364 -515.1335 0 917900 -515.13352 -515.13352 -1.1512263 -7.116411 1.4147761 2.247956 -515.13352 0 918000 -515.13352 -515.13352 0.099605026 1.0851185 1.3056366 -2.09194 -515.13352 0 918100 -515.13352 -515.13352 -0.020018017 0.073472183 -0.16182997 0.028303733 -515.13352 0 918200 -515.13352 -515.13352 -0.032277102 -0.049627368 -0.013998811 -0.033205127 -515.13352 0 918300 -515.13352 -515.13352 -4.3858766e-05 9.2259833e-05 -0.0001900928 -3.3743332e-05 -515.13352 0 918400 -515.13352 -515.13352 -0.0001087549 -0.00011237263 -0.00010910965 -0.00010478241 -515.13352 0 918500 -515.13352 -515.13352 7.692748e-09 1.0623276e-08 2.8585764e-09 9.5963915e-09 -515.13352 0 918501 -515.13352 -515.13352 -1.2967836e-08 -1.5074024e-08 -1.4259656e-08 -9.5698284e-09 -515.13352 0 Loop time of 1.16369 on 1 procs for 834 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.124669693 -515.133518593 -515.133518593 Force two-norm initial, final = 1.19687 2.25862e-11 Force max component initial, final = 1.13165 1.1912e-11 Final line search alpha, max atom move = 1 1.1912e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98532 | 0.98532 | 0.98532 | 0.0 | 84.67 Neigh | 0.049382 | 0.049382 | 0.049382 | 0.0 | 4.24 Comm | 0.030721 | 0.030721 | 0.030721 | 0.0 | 2.64 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.08 Other | | 0.09705 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918501 -515.3464 -515.3464 -377.19066 140.11238 5.6143995 -1277.2988 -515.3464 0 918600 -515.35297 -515.35297 16.097487 36.142974 3.2972886 8.8521991 -515.35297 0 918700 -515.35299 -515.35299 0.46097161 2.1908327 -1.435424 0.62750609 -515.35299 0 918800 -515.353 -515.353 -0.15774735 -1.3428629 0.17834416 0.6912767 -515.353 0 918900 -515.353 -515.353 -0.032669197 0.052448983 0.0074261375 -0.15788271 -515.353 0 919000 -515.353 -515.353 -0.025120499 -0.01115154 -0.0074223445 -0.056787612 -515.353 0 919083 -515.353 -515.353 0.010585051 0.010424266 0.0080661316 0.013264756 -515.353 0 Loop time of 0.998212 on 1 procs for 582 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.346398649 -515.352997081 -515.352997081 Force two-norm initial, final = 1.07021 1.85802e-05 Force max component initial, final = 1.00957 1.0486e-05 Final line search alpha, max atom move = 1 1.0486e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8361 | 0.8361 | 0.8361 | 0.0 | 83.76 Neigh | 0.052738 | 0.052738 | 0.052738 | 0.0 | 5.28 Comm | 0.023505 | 0.023505 | 0.023505 | 0.0 | 2.35 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.07 Other | | 0.08498 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24839 ave 24839 max 24839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24839 Ave neighs/atom = 214.129 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919083 -515.54671 -515.54671 -298.48888 90.328091 92.781944 -1078.5767 -515.54671 0 919100 -515.5506 -515.5506 -372.02692 -545.12877 -375.93774 -195.01427 -515.5506 0 919200 -515.55118 -515.55118 -4.7673496 -2.6836655 -8.0035345 -3.6148488 -515.55118 0 919300 -515.55118 -515.55118 0.65783279 -0.35519009 3.207368 -0.87867951 -515.55118 0 919400 -515.55118 -515.55118 0.61266143 1.0355339 0.48246558 0.31998485 -515.55118 0 919500 -515.55118 -515.55118 -0.085852746 0.057300802 -0.13731145 -0.17754759 -515.55118 0 919600 -515.55118 -515.55118 -0.0031142496 0.003330562 -0.013631904 0.00095859363 -515.55118 0 919700 -515.55118 -515.55118 -0.00019119853 -5.9141233e-05 -0.00024941961 -0.00026503474 -515.55118 0 919800 -515.55118 -515.55118 -2.5510026e-08 -3.2939548e-08 -6.7079263e-08 2.3488733e-08 -515.55118 0 919825 -515.55118 -515.55118 -1.7672565e-07 -1.8224293e-07 -1.7183391e-07 -1.761001e-07 -515.55118 0 Loop time of 1.44114 on 1 procs for 742 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.546708302 -515.551178971 -515.551178971 Force two-norm initial, final = 0.905881 2.9212e-10 Force max component initial, final = 0.852182 1.4393e-10 Final line search alpha, max atom move = 1 1.4393e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1721 | 1.1721 | 1.1721 | 0.0 | 81.33 Neigh | 0.090263 | 0.090263 | 0.090263 | 0.0 | 6.26 Comm | 0.043304 | 0.043304 | 0.043304 | 0.0 | 3.00 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.06 Other | | 0.1343 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24860 ave 24860 max 24860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24860 Ave neighs/atom = 214.31 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919825 -515.71381 -515.71381 -225.07842 -7.6838327 186.50687 -854.05829 -515.71381 0 919900 -515.71644 -515.71644 45.705451 29.74883 122.28135 -14.913825 -515.71644 0 920000 -515.7165 -515.7165 7.4728924 6.4119434 8.7762591 7.2304747 -515.7165 0 920100 -515.71651 -515.71651 0.72185002 0.94474841 1.4627111 -0.24190948 -515.71651 0 920200 -515.71651 -515.71651 1.4473003 0.60719385 1.0733606 2.6613463 -515.71651 0 920300 -515.71651 -515.71651 0.099740415 0.23656971 0.078074402 -0.015422865 -515.71651 0 920400 -515.71651 -515.71651 0.010538677 -0.16232191 0.17101116 0.022926787 -515.71651 0 920500 -515.71651 -515.71651 0.065066115 0.061515029 0.063575332 0.070107986 -515.71651 0 920600 -515.71651 -515.71651 -5.9205106e-07 0.00011741175 -6.8290738e-05 -5.0897162e-05 -515.71651 0 920700 -515.71651 -515.71651 -3.4759913e-09 1.3382186e-08 8.87999e-08 -1.1261006e-07 -515.71651 0 920742 -515.71651 -515.71651 3.1241817e-09 3.1254298e-09 8.5268229e-10 5.3944328e-09 -515.71651 0 Loop time of 1.22079 on 1 procs for 917 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.713807244 -515.716505394 -515.716505394 Force two-norm initial, final = 0.728655 1.06801e-11 Force max component initial, final = 0.674614 4.26164e-12 Final line search alpha, max atom move = 1 4.26164e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0121 | 1.0121 | 1.0121 | 0.0 | 82.90 Neigh | 0.068487 | 0.068487 | 0.068487 | 0.0 | 5.61 Comm | 0.048426 | 0.048426 | 0.048426 | 0.0 | 3.97 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 0.10 Other | | 0.09037 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24877 ave 24877 max 24877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24877 Ave neighs/atom = 214.457 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920742 -515.83962 -515.83962 -159.47263 -138.22081 278.83337 -619.03047 -515.83962 0 920800 -515.84099 -515.84099 3.9478817 3.8898681 5.7928507 2.1609264 -515.84099 0 920900 -515.84102 -515.84102 0.93809778 -2.6901128 5.4081591 0.096247011 -515.84102 0 921000 -515.84102 -515.84102 0.057529156 0.14375263 0.146487 -0.11765216 -515.84102 0 921039 -515.84102 -515.84102 0.00016845946 0.027101461 -0.062876976 0.036280893 -515.84102 0 Loop time of 0.364306 on 1 procs for 297 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 = -515.839624389 -515.841016612 -515.841016612 Force two-norm initial, final = 0.573164 7.94523e-05 Force max component initial, final = 0.488882 4.96455e-05 Final line search alpha, max atom move = 1 4.96455e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30106 | 0.30106 | 0.30106 | 0.0 | 82.64 Neigh | 0.023489 | 0.023489 | 0.023489 | 0.0 | 6.45 Comm | 0.010729 | 0.010729 | 0.010729 | 0.0 | 2.95 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.09 Other | | 0.02862 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921039 -515.92031 -515.92031 -103.15482 -281.4065 360.51991 -388.57787 -515.92031 0 921100 -515.92088 -515.92088 -2.9931957 -4.5611736 -4.0734367 -0.34497674 -515.92088 0 921200 -515.92089 -515.92089 1.7625903 3.746121 0.48082182 1.0608281 -515.92089 0 921300 -515.92089 -515.92089 -1.3951551 -2.160113 0.1490675 -2.1744197 -515.92089 0 921400 -515.92089 -515.92089 0.026530501 0.18718693 -0.13606949 0.028474067 -515.92089 0 921500 -515.92089 -515.92089 -0.00027495263 0.00077889406 0.00069006658 -0.0022938185 -515.92089 0 921600 -515.92089 -515.92089 -0.00031376373 -0.00052527131 -0.00018310266 -0.00023291724 -515.92089 0 921700 -515.92089 -515.92089 -9.8534802e-08 -2.247277e-07 -2.9412416e-07 2.2324745e-07 -515.92089 0 921800 -515.92089 -515.92089 -1.9729344e-09 -3.531187e-08 -1.5956074e-08 4.5349141e-08 -515.92089 0 921826 -515.92089 -515.92089 7.9659722e-08 1.0286763e-07 6.623899e-08 6.9872543e-08 -515.92089 0 Loop time of 1.07326 on 1 procs for 787 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.920314906 -515.920888167 -515.920888167 Force two-norm initial, final = 0.486128 1.12259e-10 Force max component initial, final = 0.306847 8.12346e-11 Final line search alpha, max atom move = 1 8.12346e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92315 | 0.92315 | 0.92315 | 0.0 | 86.01 Neigh | 0.031193 | 0.031193 | 0.031193 | 0.0 | 2.91 Comm | 0.026503 | 0.026503 | 0.026503 | 0.0 | 2.47 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.09 Other | | 0.09127 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 921826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921826 -515.95627 -515.95627 -55.34531 -414.79871 424.86664 -176.10385 -515.95627 0 921900 -515.95645 -515.95645 -3.2849554 2.6388789 -4.8647216 -7.6290236 -515.95645 0 922000 -515.95645 -515.95645 -0.32548886 0.99148234 -4.1822897 2.2143408 -515.95645 0 922100 -515.95645 -515.95645 1.338647 0.19077884 2.2837796 1.5413826 -515.95645 0 922200 -515.95645 -515.95645 0.0063422729 -0.072176897 -0.016456962 0.10766068 -515.95645 0 922300 -515.95645 -515.95645 -0.026820703 0.0035426009 -0.004664686 -0.079340023 -515.95645 0 922309 -515.95645 -515.95645 0.00095710029 -0.0014164527 0.0063030932 -0.0020153397 -515.95645 0 Loop time of 0.681681 on 1 procs for 483 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.956267775 -515.956448784 -515.956448784 Force two-norm initial, final = 0.49161 5.89888e-06 Force max component initial, final = 0.335481 4.97576e-06 Final line search alpha, max atom move = 1 4.97576e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60638 | 0.60638 | 0.60638 | 0.0 | 88.95 Neigh | 0.0098884 | 0.0098884 | 0.0098884 | 0.0 | 1.45 Comm | 0.017153 | 0.017153 | 0.017153 | 0.0 | 2.52 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.07 Other | | 0.04764 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 922309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922309 -515.95164 -515.95164 -14.104491 -517.96132 466.80461 8.8432369 -515.95164 0 922400 -515.95175 -515.95175 0.14854121 -0.077179153 0.7195463 -0.19674351 -515.95175 0 922500 -515.95175 -515.95175 0.0018097996 0.07493974 0.046030898 -0.11554124 -515.95175 0 922600 -515.95175 -515.95175 -0.04059948 -0.031168282 -0.03448676 -0.0561434 -515.95175 0 922700 -515.95175 -515.95175 -0.0081291158 0.056441193 0.049291359 -0.1301199 -515.95175 0 922800 -515.95175 -515.95175 0.00012066935 0.00024385881 0.00030003914 -0.00018188989 -515.95175 0 922900 -515.95175 -515.95175 7.0112352e-08 1.4737442e-07 3.6330252e-08 2.6632387e-08 -515.95175 0 922967 -515.95175 -515.95175 1.9913644e-08 2.3943701e-08 1.9104591e-08 1.6692641e-08 -515.95175 0 Loop time of 0.892007 on 1 procs for 658 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.951641651 -515.951745731 -515.951745731 Force two-norm initial, final = 0.55079 3.2928e-11 Force max component initial, final = 0.408976 1.89103e-11 Final line search alpha, max atom move = 1 1.89103e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79113 | 0.79113 | 0.79113 | 0.0 | 88.69 Neigh | 0.003993 | 0.003993 | 0.003993 | 0.0 | 0.45 Comm | 0.029905 | 0.029905 | 0.029905 | 0.0 | 3.35 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.08 Other | | 0.06605 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24897 ave 24897 max 24897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24897 Ave neighs/atom = 214.629 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 : 922967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922967 -515.91354 -515.91354 23.465327 -575.6178 484.18014 161.83365 -515.91354 0 923000 -515.91375 -515.91375 1.0361171 -6.6882236 0.47815129 9.3184235 -515.91375 0 923100 -515.91376 -515.91376 0.52581955 0.33964784 1.6528465 -0.41503573 -515.91376 0 923200 -515.91376 -515.91376 -0.084434881 -0.022079898 -0.20156078 -0.029663968 -515.91376 0 923300 -515.91376 -515.91376 0.002909392 0.0012603089 0.012249076 -0.0047812088 -515.91376 0 923400 -515.91376 -515.91376 5.6864024e-06 -7.8749354e-06 0.00013078931 -0.00010585516 -515.91376 0 923500 -515.91376 -515.91376 6.5021557e-09 4.3984838e-09 2.405954e-09 1.2702029e-08 -515.91376 0 923530 -515.91376 -515.91376 -8.7430517e-09 -8.1567011e-09 -1.2604398e-08 -5.4680566e-09 -515.91376 0 Loop time of 0.753135 on 1 procs for 563 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.913543189 -515.913759056 -515.913759056 Force two-norm initial, final = 0.609539 1.43464e-11 Force max component initial, final = 0.454498 9.94998e-12 Final line search alpha, max atom move = 1 9.94998e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66988 | 0.66988 | 0.66988 | 0.0 | 88.95 Neigh | 0.011031 | 0.011031 | 0.011031 | 0.0 | 1.46 Comm | 0.018455 | 0.018455 | 0.018455 | 0.0 | 2.45 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.07 Other | | 0.05303 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24869 ave 24869 max 24869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24869 Ave neighs/atom = 214.388 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 : 923530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923530 -515.85102 -515.85102 60.044404 -579.22085 476.89288 282.46118 -515.85102 0 923600 -515.85142 -515.85142 -5.8102863 -7.2389503 -7.4522659 -2.7396429 -515.85142 0 923700 -515.85142 -515.85142 -0.4148577 -0.22114262 -0.49000575 -0.53342473 -515.85142 0 923800 -515.85142 -515.85142 -1.4783974 -1.0654027 -2.1710076 -1.1987821 -515.85142 0 923900 -515.85142 -515.85142 0.026763868 -0.57904325 0.30952309 0.34981177 -515.85142 0 923970 -515.85142 -515.85142 -0.0015714194 -0.0033019079 -0.0058133341 0.0044009838 -515.85142 0 Loop time of 0.632394 on 1 procs for 440 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.85102005 -515.851422621 -515.851422621 Force two-norm initial, final = 0.638342 2.67084e-05 Force max component initial, final = 0.45735 5.32151e-06 Final line search alpha, max atom move = 1 5.32151e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53812 | 0.53812 | 0.53812 | 0.0 | 85.09 Neigh | 0.013901 | 0.013901 | 0.013901 | 0.0 | 2.20 Comm | 0.014699 | 0.014699 | 0.014699 | 0.0 | 2.32 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.07 Other | | 0.06513 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24854 ave 24854 max 24854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24854 Ave neighs/atom = 214.259 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923970 -515.77403 -515.77403 97.817667 -526.85467 446.41558 373.8921 -515.77403 0 924000 -515.77458 -515.77458 -4.2414431 -20.812907 16.693573 -8.6049948 -515.77458 0 924100 -515.77461 -515.77461 -1.5626012 0.34545932 -3.1037396 -1.9295232 -515.77461 0 924200 -515.77461 -515.77461 -0.11253417 -0.089684814 -0.18395308 -0.063964619 -515.77461 0 924300 -515.77461 -515.77461 -0.0076382776 -0.0075154004 -0.0056591391 -0.0097402932 -515.77461 0 924400 -515.77461 -515.77461 -7.4155291e-05 -5.9081744e-05 -7.9817934e-05 -8.3566194e-05 -515.77461 0 924500 -515.77461 -515.77461 -1.8904635e-07 -3.0825172e-07 -5.6304361e-07 3.0415627e-07 -515.77461 0 924549 -515.77461 -515.77461 -4.0406869e-09 -2.7399498e-08 -1.1659928e-08 2.6937366e-08 -515.77461 0 Loop time of 0.844941 on 1 procs for 579 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.774028201 -515.77460855 -515.77460855 Force two-norm initial, final = 0.628746 3.19017e-11 Force max component initial, final = 0.416018 2.16424e-11 Final line search alpha, max atom move = 1 2.16424e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73237 | 0.73237 | 0.73237 | 0.0 | 86.68 Neigh | 0.024241 | 0.024241 | 0.024241 | 0.0 | 2.87 Comm | 0.019667 | 0.019667 | 0.019667 | 0.0 | 2.33 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.03 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.07 Other | | 0.06786 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24858 ave 24858 max 24858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24858 Ave neighs/atom = 214.293 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924549 -515.69248 -515.69248 136.41894 -424.70653 395.63909 438.32427 -515.69248 0 924600 -515.69315 -515.69315 3.3505345 -4.6243334 8.5333299 6.142607 -515.69315 0 924700 -515.69317 -515.69317 1.5635327 1.5160698 -0.46047822 3.6350064 -515.69317 0 924800 -515.69317 -515.69317 -0.90574686 -0.66189799 0.51555048 -2.5708931 -515.69317 0 924900 -515.69317 -515.69317 0.29699674 0.43306892 0.30095018 0.15697111 -515.69317 0 925000 -515.69317 -515.69317 0.0050123969 0.019877202 -0.032981636 0.028141625 -515.69317 0 925077 -515.69317 -515.69317 -0.0087453666 -0.012512219 -0.0079017687 -0.0058221118 -515.69317 0 Loop time of 0.765281 on 1 procs for 528 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.692475746 -515.693172214 -515.693172214 Force two-norm initial, final = 0.58568 1.2589e-05 Force max component initial, final = 0.346136 9.8836e-06 Final line search alpha, max atom move = 1 9.8836e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65998 | 0.65998 | 0.65998 | 0.0 | 86.24 Neigh | 0.01478 | 0.01478 | 0.01478 | 0.0 | 1.93 Comm | 0.035268 | 0.035268 | 0.035268 | 0.0 | 4.61 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.08 Other | | 0.05456 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24873 ave 24873 max 24873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24873 Ave neighs/atom = 214.422 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925077 -515.6153 -515.6153 168.74916 -291.57168 328.41125 469.40791 -515.6153 0 925100 -515.61592 -515.61592 27.968308 7.961613 67.682932 8.2603792 -515.61592 0 925200 -515.61601 -515.61601 -0.83262718 -0.49237266 -0.29911468 -1.7063942 -515.61601 0 925300 -515.61601 -515.61601 -1.1512022 -0.65882284 -0.087625565 -2.7071583 -515.61601 0 925400 -515.61601 -515.61601 -0.17367741 -0.43528308 -0.18798963 0.10224049 -515.61601 0 925473 -515.61601 -515.61601 0.041463419 0.034009041 0.10350387 -0.013122659 -515.61601 0 Loop time of 0.807335 on 1 procs for 396 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.615296617 -515.616008992 -515.616008992 Force two-norm initial, final = 0.520192 0.000138428 Force max component initial, final = 0.370717 8.1745e-05 Final line search alpha, max atom move = 1 8.1745e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68295 | 0.68295 | 0.68295 | 0.0 | 84.59 Neigh | 0.018534 | 0.018534 | 0.018534 | 0.0 | 2.30 Comm | 0.0154 | 0.0154 | 0.0154 | 0.0 | 1.91 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.06 Other | | 0.08988 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24877 ave 24877 max 24877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24877 Ave neighs/atom = 214.457 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 : 925473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925473 -515.54969 -515.54969 181.14204 -163.66645 248.82055 458.27202 -515.54969 0 925500 -515.55023 -515.55023 -42.206888 3.2554694 -73.058564 -56.81757 -515.55023 0 925600 -515.5503 -515.5503 0.33088431 0.5449311 0.61207656 -0.16435474 -515.5503 0 925700 -515.5503 -515.5503 0.10060731 0.56018732 0.22499249 -0.48335789 -515.5503 0 925800 -515.5503 -515.5503 -0.028941586 -0.014693551 -0.034189972 -0.037941236 -515.5503 0 925900 -515.5503 -515.5503 5.5041251e-05 0.00012248361 0.00016683843 -0.00012419828 -515.5503 0 925937 -515.5503 -515.5503 -1.9291337e-05 -1.8546677e-05 -1.7873573e-05 -2.1453761e-05 -515.5503 0 Loop time of 0.813242 on 1 procs for 464 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.549687476 -515.550296625 -515.550296625 Force two-norm initial, final = 0.443256 2.65771e-08 Force max component initial, final = 0.361966 1.69448e-08 Final line search alpha, max atom move = 1 1.69448e-08 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68874 | 0.68874 | 0.68874 | 0.0 | 84.69 Neigh | 0.028498 | 0.028498 | 0.028498 | 0.0 | 3.50 Comm | 0.020902 | 0.020902 | 0.020902 | 0.0 | 2.57 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.10 Other | | 0.07417 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24873 ave 24873 max 24873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24873 Ave neighs/atom = 214.422 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 : 925937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925937 -515.50081 -515.50081 165.3192 -70.001347 160.36891 405.59003 -515.50081 0 926000 -515.50122 -515.50122 5.3326402 6.3512735 9.9093567 -0.26270949 -515.50122 0 926100 -515.50123 -515.50123 0.69798476 1.670288 2.8814043 -2.4577381 -515.50123 0 926200 -515.50123 -515.50123 0.070831543 -0.45512475 -0.57484354 1.2424629 -515.50123 0 926300 -515.50123 -515.50123 0.54314237 -0.13918046 1.0429628 0.72564474 -515.50123 0 926400 -515.50123 -515.50123 -0.0021709884 0.019107995 -0.024829065 -0.00079189519 -515.50123 0 926500 -515.50123 -515.50123 2.0306013e-05 -5.9648801e-05 0.00010244815 1.8118692e-05 -515.50123 0 926569 -515.50123 -515.50123 4.2354738e-05 7.1414691e-05 1.4729479e-05 4.0920043e-05 -515.50123 0 Loop time of 0.892589 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.500812236 -515.501226468 -515.501226468 Force two-norm initial, final = 0.357366 7.17674e-08 Force max component initial, final = 0.320398 5.6423e-08 Final line search alpha, max atom move = 1 5.6423e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76469 | 0.76469 | 0.76469 | 0.0 | 85.67 Neigh | 0.022297 | 0.022297 | 0.022297 | 0.0 | 2.50 Comm | 0.025576 | 0.025576 | 0.025576 | 0.0 | 2.87 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.09 Other | | 0.07902 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24864 ave 24864 max 24864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24864 Ave neighs/atom = 214.345 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 : 926569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926569 -515.47182 -515.47182 120.59047 -21.171288 66.575514 316.36717 -515.47182 0 926600 -515.472 -515.472 5.9046089 6.4842445 6.0604407 5.1691416 -515.472 0 926700 -515.47202 -515.47202 0.34207219 0.54519428 -0.024122431 0.50514472 -515.47202 0 926800 -515.47202 -515.47202 0.11918789 0.27618378 -0.13337778 0.21475766 -515.47202 0 926900 -515.47202 -515.47202 0.022068521 0.030734036 -0.0064324539 0.041903982 -515.47202 0 927000 -515.47202 -515.47202 1.6952719e-05 1.6843036e-05 1.9594519e-05 1.4420602e-05 -515.47202 0 927100 -515.47202 -515.47202 3.6142638e-09 2.9909254e-08 -2.3962535e-08 4.8960725e-09 -515.47202 0 927135 -515.47202 -515.47202 -1.1018488e-08 5.3204164e-08 3.0999056e-08 -1.1725868e-07 -515.47202 0 Loop time of 1.0462 on 1 procs for 566 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.47181594 -515.472016341 -515.472016341 Force two-norm initial, final = 0.260108 1.04942e-10 Force max component initial, final = 0.249946 9.2638e-11 Final line search alpha, max atom move = 1 9.2638e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88664 | 0.88664 | 0.88664 | 0.0 | 84.75 Neigh | 0.035382 | 0.035382 | 0.035382 | 0.0 | 3.38 Comm | 0.05168 | 0.05168 | 0.05168 | 0.0 | 4.94 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.09 Other | | 0.07139 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24856 ave 24856 max 24856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24856 Ave neighs/atom = 214.276 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 : 927135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927135 -515.464 -515.464 57.057179 -1.0993952 -28.334525 200.60546 -515.464 0 927200 -515.46406 -515.46406 1.2902151 1.4764669 -0.41006714 2.8042454 -515.46406 0 927300 -515.46406 -515.46406 -0.1443725 -0.65424445 -0.038257146 0.25938408 -515.46406 0 927400 -515.46406 -515.46406 -0.11540146 -0.0037596823 -0.10056145 -0.24188325 -515.46406 0 927500 -515.46406 -515.46406 -0.07729379 -0.0027814783 -0.15059193 -0.078507963 -515.46406 0 927585 -515.46406 -515.46406 -4.097013e-05 -2.8173131e-05 1.329286e-05 -0.00010803012 -515.46406 0 Loop time of 0.891155 on 1 procs for 450 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.46399829 -515.464056356 -515.464056356 Force two-norm initial, final = 0.161329 5.2213e-07 Force max component initial, final = 0.158503 1.28035e-07 Final line search alpha, max atom move = 1 1.28035e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77888 | 0.77888 | 0.77888 | 0.0 | 87.40 Neigh | 0.022594 | 0.022594 | 0.022594 | 0.0 | 2.54 Comm | 0.017278 | 0.017278 | 0.017278 | 0.0 | 1.94 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.06 Other | | 0.07172 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24868 ave 24868 max 24868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24868 Ave neighs/atom = 214.379 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 : 927585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927585 -515.47699 -515.47699 -8.7039547 20.061192 -119.98727 73.814211 -515.47699 0 927600 -515.47703 -515.47703 0.71167155 13.665526 0.036105307 -11.566616 -515.47703 0 927700 -515.47703 -515.47703 1.3350407 1.1281439 1.4020956 1.4748825 -515.47703 0 927800 -515.47703 -515.47703 0.00050910813 -0.0063212017 0.015898515 -0.0080499885 -515.47703 0 927892 -515.47703 -515.47703 0.00035357697 0.00053454988 0.00020738471 0.00031879633 -515.47703 0 Loop time of 0.425664 on 1 procs for 307 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.476988276 -515.477032778 -515.477032778 Force two-norm initial, final = 0.118575 5.20121e-07 Force max component initial, final = 0.0948087 4.2237e-07 Final line search alpha, max atom move = 1 4.2237e-07 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36577 | 0.36577 | 0.36577 | 0.0 | 85.93 Neigh | 0.010233 | 0.010233 | 0.010233 | 0.0 | 2.40 Comm | 0.011889 | 0.011889 | 0.011889 | 0.0 | 2.79 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.08 Other | | 0.03733 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24876 ave 24876 max 24876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24876 Ave neighs/atom = 214.448 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 : 927892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927892 -515.50895 -515.50895 -60.000058 72.208289 -205.0394 -47.169063 -515.50895 0 927900 -515.50909 -515.50909 83.002946 47.27726 142.12809 59.603488 -515.50909 0 928000 -515.5091 -515.5091 1.4855352 -0.30932896 3.4019295 1.3640049 -515.5091 0 928100 -515.5091 -515.5091 0.40546496 0.10046016 0.64279301 0.4731417 -515.5091 0 928200 -515.5091 -515.5091 0.49946952 0.23265044 0.35098772 0.9147704 -515.5091 0 928300 -515.5091 -515.5091 0.038012101 0.15736725 -0.1718665 0.12853556 -515.5091 0 928400 -515.5091 -515.5091 0.00010141537 -0.0003160964 -0.00095757431 0.0015779168 -515.5091 0 928473 -515.5091 -515.5091 -1.3778118e-05 1.4967611e-05 -1.1124024e-05 -4.5177939e-05 -515.5091 0 Loop time of 0.848578 on 1 procs for 581 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 = -515.508953481 -515.50910202 -515.50910202 Force two-norm initial, final = 0.187978 1.7115e-07 Force max component initial, final = 0.162012 4.10313e-08 Final line search alpha, max atom move = 1 4.10313e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74329 | 0.74329 | 0.74329 | 0.0 | 87.59 Neigh | 0.0048482 | 0.0048482 | 0.0048482 | 0.0 | 0.57 Comm | 0.023551 | 0.023551 | 0.023551 | 0.0 | 2.78 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.10 Other | | 0.07583 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24888 ave 24888 max 24888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24888 Ave neighs/atom = 214.552 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 : 928473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928473 -515.55665 -515.55665 -90.598612 161.47495 -282.40493 -150.86586 -515.55665 0 928500 -515.55694 -515.55694 -13.658938 -13.624553 3.8072817 -31.159542 -515.55694 0 928600 -515.55695 -515.55695 1.3940935 0.71257138 0.50118481 2.9685243 -515.55695 0 928700 -515.55695 -515.55695 -0.19114847 -0.73823995 -0.56407937 0.72887392 -515.55695 0 928800 -515.55695 -515.55695 0.37980024 0.28322061 0.29862645 0.55755368 -515.55695 0 928900 -515.55695 -515.55695 0.00069653701 0.00076066539 0.00088762625 0.0004413194 -515.55695 0 929000 -515.55695 -515.55695 5.4766732e-05 2.0992995e-05 7.6847523e-05 6.6459678e-05 -515.55695 0 929021 -515.55695 -515.55695 -2.4648007e-05 -2.3219376e-05 -2.6927081e-05 -2.3797564e-05 -515.55695 0 Loop time of 1.21152 on 1 procs for 548 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.556646884 -515.556953781 -515.556953781 Force two-norm initial, final = 0.296912 3.38353e-08 Force max component initial, final = 0.223131 2.12758e-08 Final line search alpha, max atom move = 1 2.12758e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.048 | 1.048 | 1.048 | 0.0 | 86.50 Neigh | 0.017123 | 0.017123 | 0.017123 | 0.0 | 1.41 Comm | 0.020605 | 0.020605 | 0.020605 | 0.0 | 1.70 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.0069666 | 0.0069666 | 0.0069666 | 0.0 | 0.58 Other | | 0.1187 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 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 : 929021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929021 -515.61522 -515.61522 -100.53843 275.02777 -350.52229 -226.12077 -515.61522 0 929100 -515.61566 -515.61566 6.0708149 18.961201 -12.044327 11.29557 -515.61566 0 929200 -515.61566 -515.61566 0.24333453 0.57836289 0.042617739 0.10902297 -515.61566 0 929300 -515.61566 -515.61566 -0.15078836 -0.22941786 -0.17984522 -0.043102 -515.61566 0 929350 -515.61566 -515.61566 -0.060741841 -0.03089857 -0.16003099 0.0087040359 -515.61566 0 Loop time of 0.632566 on 1 procs for 329 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.615215376 -515.615657954 -515.615657954 Force two-norm initial, final = 0.407367 0.000132131 Force max component initial, final = 0.27693 0.000126438 Final line search alpha, max atom move = 1 0.000126438 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50112 | 0.50112 | 0.50112 | 0.0 | 79.22 Neigh | 0.022368 | 0.022368 | 0.022368 | 0.0 | 3.54 Comm | 0.013761 | 0.013761 | 0.013761 | 0.0 | 2.18 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.07 Other | | 0.09482 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24914 ave 24914 max 24914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24914 Ave neighs/atom = 214.776 Neighbor list builds = 38 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929350 -515.678 -515.678 -95.092983 385.39296 -406.71669 -263.95522 -515.678 0 929400 -515.67848 -515.67848 6.4511094 10.605004 8.9653985 -0.21707447 -515.67848 0 929500 -515.6785 -515.6785 1.9046706 -0.089234672 2.8236509 2.9795956 -515.6785 0 929600 -515.6785 -515.6785 -0.099845458 -0.29086332 0.18797059 -0.19664365 -515.6785 0 929700 -515.6785 -515.6785 -0.14533068 -0.39044031 -0.23589229 0.19034057 -515.6785 0 929800 -515.6785 -515.6785 0.036665296 0.033884102 0.046759421 0.029352364 -515.6785 0 929900 -515.6785 -515.6785 1.1447722e-05 6.2825762e-05 -1.2724229e-06 -2.7210173e-05 -515.6785 0 930000 -515.6785 -515.6785 4.340963e-07 3.8528502e-06 4.0250564e-06 -6.5756177e-06 -515.6785 0 930100 -515.6785 -515.6785 7.7663173e-08 4.7082827e-07 -1.7163253e-07 -6.6206218e-08 -515.6785 0 930198 -515.6785 -515.6785 3.1568746e-09 4.555167e-09 3.512001e-10 4.5642567e-09 -515.6785 0 Loop time of 2.05055 on 1 procs for 848 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.678001995 -515.678496785 -515.678496785 Force two-norm initial, final = 0.499595 7.40619e-12 Force max component initial, final = 0.321298 3.60576e-12 Final line search alpha, max atom move = 1 3.60576e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7506 | 1.7506 | 1.7506 | 0.0 | 85.37 Neigh | 0.019317 | 0.019317 | 0.019317 | 0.0 | 0.94 Comm | 0.070675 | 0.070675 | 0.070675 | 0.0 | 3.45 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.05 Other | | 0.2087 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24898 ave 24898 max 24898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24898 Ave neighs/atom = 214.638 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 : 930198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930198 -515.73669 -515.73669 -76.158992 475.19694 -446.65104 -257.02288 -515.73669 0 930200 -515.73679 -515.73679 -46.309056 -66.162691 -48.788251 -23.976228 -515.73679 0 930300 -515.73713 -515.73713 2.1676072 6.930274 1.7566684 -2.1841208 -515.73713 0 930400 -515.73713 -515.73713 0.062242469 1.3965159 -0.69073241 -0.51905606 -515.73713 0 930500 -515.73713 -515.73713 0.010860045 -0.078065932 0.055518067 0.055127999 -515.73713 0 930600 -515.73713 -515.73713 -9.3761041e-05 0.0032245051 -0.0015963695 -0.0019094188 -515.73713 0 930700 -515.73713 -515.73713 7.7235097e-07 1.0678077e-06 3.0017019e-08 1.2192281e-06 -515.73713 0 930763 -515.73713 -515.73713 3.5132964e-07 3.1943806e-07 3.4841447e-07 3.8613639e-07 -515.73713 0 Loop time of 0.911409 on 1 procs for 565 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.736692808 -515.737129611 -515.737129611 Force two-norm initial, final = 0.560783 5.00622e-10 Force max component initial, final = 0.375364 3.05026e-10 Final line search alpha, max atom move = 1 3.05026e-10 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77297 | 0.77297 | 0.77297 | 0.0 | 84.81 Neigh | 0.026384 | 0.026384 | 0.026384 | 0.0 | 2.89 Comm | 0.019495 | 0.019495 | 0.019495 | 0.0 | 2.14 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.06 Other | | 0.09184 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24890 ave 24890 max 24890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24890 Ave neighs/atom = 214.569 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 : 930763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930763 -515.78194 -515.78194 -46.457879 530.2028 -467.04798 -202.52845 -515.78194 0 930800 -515.78222 -515.78222 -5.4349712 -9.9429359 -3.5158411 -2.8461366 -515.78222 0 930900 -515.78223 -515.78223 0.55310846 -4.7450475 0.45513699 5.9492359 -515.78223 0 931000 -515.78223 -515.78223 0.67702577 -1.3852995 3.3864283 0.02994844 -515.78223 0 931100 -515.78223 -515.78223 0.48106997 0.084959678 1.328317 0.029933221 -515.78223 0 931200 -515.78223 -515.78223 -0.0006073633 -0.00072171108 -0.008318574 0.0072181952 -515.78223 0 931300 -515.78223 -515.78223 0.00040719719 0.0024825245 0.00035322145 -0.0016141544 -515.78223 0 931391 -515.78223 -515.78223 -1.570402e-05 -1.4794847e-05 -2.9231496e-05 -3.0857164e-06 -515.78223 0 Loop time of 1.00508 on 1 procs for 628 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.781939771 -515.782233515 -515.782233515 Force two-norm initial, final = 0.584101 5.69763e-08 Force max component initial, final = 0.418784 2.30928e-08 Final line search alpha, max atom move = 1 2.30928e-08 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88119 | 0.88119 | 0.88119 | 0.0 | 87.67 Neigh | 0.01684 | 0.01684 | 0.01684 | 0.0 | 1.68 Comm | 0.022154 | 0.022154 | 0.022154 | 0.0 | 2.20 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.07 Other | | 0.08407 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24905 ave 24905 max 24905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24905 Ave neighs/atom = 214.698 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931391 -515.80429 -515.80429 -9.6639233 539.08946 -464.97034 -103.11089 -515.80429 0 931400 -515.80442 -515.80442 14.572841 -45.958894 47.129149 42.548268 -515.80442 0 931500 -515.80443 -515.80443 -4.8712261 -4.8330982 -6.2537903 -3.5267897 -515.80443 0 931600 -515.80443 -515.80443 2.0232108 0.95987247 2.8058663 2.3038936 -515.80443 0 931700 -515.80443 -515.80443 -0.61075713 -0.40989103 -0.92376594 -0.49861441 -515.80443 0 931800 -515.80443 -515.80443 0.040110582 0.024431795 0.014231358 0.081668592 -515.80443 0 931900 -515.80443 -515.80443 7.0039144e-06 0.00036799769 0.00017427846 -0.00052126441 -515.80443 0 932000 -515.80443 -515.80443 -1.9383607e-07 1.850838e-06 -2.2493289e-06 -1.8301728e-07 -515.80443 0 932089 -515.80443 -515.80443 -5.2348053e-11 -1.9414275e-09 4.2585654e-10 1.3585268e-09 -515.80443 0 Loop time of 1.22106 on 1 procs for 698 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.804287675 -515.804432882 -515.804432882 Force two-norm initial, final = 0.568891 3.72203e-12 Force max component initial, final = 0.425782 1.53294e-12 Final line search alpha, max atom move = 1 1.53294e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0297 | 1.0297 | 1.0297 | 0.0 | 84.33 Neigh | 0.015304 | 0.015304 | 0.015304 | 0.0 | 1.25 Comm | 0.064231 | 0.064231 | 0.064231 | 0.0 | 5.26 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.07 Other | | 0.1107 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 932089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932089 -515.79528 -515.79528 30.499133 496.73796 -439.30608 34.065516 -515.79528 0 932100 -515.79539 -515.79539 -1.9013949 -2.0000086 -3.3889463 -0.31522985 -515.79539 0 932200 -515.79539 -515.79539 -3.2717681 -3.75017 -2.2791474 -3.785987 -515.79539 0 932300 -515.79539 -515.79539 0.13988802 1.1523387 0.546808 -1.2794827 -515.79539 0 932400 -515.79539 -515.79539 0.35716154 0.92975109 0.78644385 -0.64471032 -515.79539 0 932500 -515.79539 -515.79539 -0.10959224 -0.12187551 -0.08047569 -0.12642551 -515.79539 0 932600 -515.79539 -515.79539 -1.5722004e-05 0.00016874827 -1.3802111e-05 -0.00020211217 -515.79539 0 932700 -515.79539 -515.79539 6.8786086e-07 3.6076055e-06 2.5856687e-06 -4.1296915e-06 -515.79539 0 932800 -515.79539 -515.79539 2.5127268e-07 1.8336779e-07 2.6940934e-07 3.0104093e-07 -515.79539 0 932889 -515.79539 -515.79539 3.2836188e-09 -2.2026762e-09 3.8349474e-10 1.1670038e-08 -515.79539 0 Loop time of 1.27142 on 1 procs for 800 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.795284986 -515.795390918 -515.795390918 Force two-norm initial, final = 0.524992 1.74372e-11 Force max component initial, final = 0.392326 9.21715e-12 Final line search alpha, max atom move = 1 9.21715e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1139 | 1.1139 | 1.1139 | 0.0 | 87.61 Neigh | 0.0018561 | 0.0018561 | 0.0018561 | 0.0 | 0.15 Comm | 0.038085 | 0.038085 | 0.038085 | 0.0 | 3.00 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.08 Other | | 0.1164 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24925 ave 24925 max 24925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24925 Ave neighs/atom = 214.871 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 : 932889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932889 -515.74861 -515.74861 71.325527 406.29767 -391.0646 198.74351 -515.74861 0 932900 -515.74886 -515.74886 -13.391426 -6.023165 -0.23209014 -33.919023 -515.74886 0 933000 -515.7489 -515.7489 -2.9017329 -2.4630581 -5.36418 -0.87796076 -515.7489 0 933100 -515.7489 -515.7489 -0.85437466 -1.3000105 -0.46164113 -0.80147231 -515.7489 0 933200 -515.7489 -515.7489 -0.059204412 0.16683189 -0.81734308 0.47289796 -515.7489 0 933300 -515.7489 -515.7489 -0.003473286 -0.0052241353 -0.001542213 -0.0036535097 -515.7489 0 933400 -515.7489 -515.7489 1.9381806e-05 -9.9886855e-05 -0.00013038959 0.00028842186 -515.7489 0 933498 -515.7489 -515.7489 6.884152e-06 1.1331671e-05 2.7469201e-06 6.5738645e-06 -515.7489 0 Loop time of 1.27672 on 1 procs for 609 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.748606567 -515.74890415 -515.74890415 Force two-norm initial, final = 0.478287 1.10202e-08 Force max component initial, final = 0.320902 8.94897e-09 Final line search alpha, max atom move = 1 8.94897e-09 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0498 | 1.0498 | 1.0498 | 0.0 | 82.22 Neigh | 0.059699 | 0.059699 | 0.059699 | 0.0 | 4.68 Comm | 0.035192 | 0.035192 | 0.035192 | 0.0 | 2.76 Output | 0.010753 | 0.010753 | 0.010753 | 0.0 | 0.84 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.06 Other | | 0.1205 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24932 ave 24932 max 24932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24932 Ave neighs/atom = 214.931 Neighbor list builds = 30 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933498 -515.66101 -515.66101 111.77524 279.41222 -323.46275 379.37624 -515.66101 0 933500 -515.66108 -515.66108 50.224249 43.90534 124.11674 -17.349329 -515.66108 0 933600 -515.66183 -515.66183 -16.581546 -11.037738 -19.892795 -18.814106 -515.66183 0 933700 -515.66183 -515.66183 2.2740161 3.977978 2.8018619 0.042208479 -515.66183 0 933800 -515.66183 -515.66183 0.34098588 1.7790293 0.66475696 -1.4208286 -515.66183 0 933900 -515.66183 -515.66183 -0.060651774 -0.31149631 0.0018107026 0.12773028 -515.66183 0 934000 -515.66183 -515.66183 -0.001400173 -0.00070960002 -0.0045544211 0.001063502 -515.66183 0 934100 -515.66183 -515.66183 -0.00010002518 -0.00020035437 0.00021314288 -0.00031286406 -515.66183 0 934200 -515.66183 -515.66183 -1.2934979e-06 -6.2208025e-07 -2.693573e-06 -5.648403e-07 -515.66183 0 934264 -515.66183 -515.66183 2.453174e-07 6.6355777e-07 5.7556993e-07 -5.031755e-07 -515.66183 0 Loop time of 1.66502 on 1 procs for 766 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.661009955 -515.661828554 -515.661828554 Force two-norm initial, final = 0.470815 8.28191e-10 Force max component initial, final = 0.299657 5.24131e-10 Final line search alpha, max atom move = 1 5.24131e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4175 | 1.4175 | 1.4175 | 0.0 | 85.13 Neigh | 0.071875 | 0.071875 | 0.071875 | 0.0 | 4.32 Comm | 0.028702 | 0.028702 | 0.028702 | 0.0 | 1.72 Output | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.04 Modify | 0.0021043 | 0.0021043 | 0.0021043 | 0.0 | 0.13 Other | | 0.1441 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24901 ave 24901 max 24901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24901 Ave neighs/atom = 214.664 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 : 934264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934264 -515.53297 -515.53297 152.74329 134.7671 -241.6606 565.12337 -515.53297 0 934300 -515.53458 -515.53458 -151.08649 -113.74534 -233.35614 -106.15797 -515.53458 0 934400 -515.53469 -515.53469 0.17323481 1.1181539 -3.6329152 3.0344657 -515.53469 0 934500 -515.53469 -515.53469 -0.3458122 1.178885 -1.0152723 -1.2010493 -515.53469 0 934600 -515.53469 -515.53469 0.038537055 0.06155802 0.52209555 -0.46804241 -515.53469 0 934700 -515.53469 -515.53469 -0.0024633647 -0.0018567758 -0.00029538271 -0.0052379355 -515.53469 0 934800 -515.53469 -515.53469 -9.7609568e-05 -6.2403232e-05 -8.0815392e-05 -0.00014961008 -515.53469 0 934900 -515.53469 -515.53469 -2.8142811e-06 -5.5558512e-06 -8.0444713e-07 -2.0825449e-06 -515.53469 0 934958 -515.53469 -515.53469 -9.7884477e-08 2.2927294e-07 1.5362597e-07 -6.7655234e-07 -515.53469 0 Loop time of 1.21661 on 1 procs for 694 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.532971308 -515.534692114 -515.534692114 Force two-norm initial, final = 0.533206 5.78705e-10 Force max component initial, final = 0.446419 5.34397e-10 Final line search alpha, max atom move = 1 5.34397e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99534 | 0.99534 | 0.99534 | 0.0 | 81.81 Neigh | 0.037344 | 0.037344 | 0.037344 | 0.0 | 3.07 Comm | 0.039481 | 0.039481 | 0.039481 | 0.0 | 3.25 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.06 Other | | 0.1435 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24864 ave 24864 max 24864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24864 Ave neighs/atom = 214.345 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934958 -515.36892 -515.36892 196.37045 -5.2742363 -153.26018 747.64578 -515.36892 0 935000 -515.37181 -515.37181 82.774099 39.746498 186.12 22.455804 -515.37181 0 935100 -515.37191 -515.37191 -0.18547509 -6.6872231 2.1554218 3.975376 -515.37191 0 935200 -515.37191 -515.37191 1.4612729 1.041132 1.0776986 2.2649879 -515.37191 0 935300 -515.37191 -515.37191 -0.021718633 0.39290405 0.35370595 -0.81176591 -515.37191 0 935400 -515.37191 -515.37191 -0.0013386895 -0.0013771356 -0.00071234995 -0.001926583 -515.37191 0 935500 -515.37191 -515.37191 -9.1373258e-08 9.6659062e-07 4.4859815e-07 -1.6893085e-06 -515.37191 0 935600 -515.37191 -515.37191 3.5031677e-07 3.7724812e-07 3.4276408e-07 3.3093811e-07 -515.37191 0 935696 -515.37191 -515.37191 -6.1797082e-08 -4.954255e-08 -1.1056893e-07 -2.527977e-08 -515.37191 0 Loop time of 1.19294 on 1 procs for 738 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.368915316 -515.371914712 -515.371914712 Force two-norm initial, final = 0.652612 9.91418e-11 Force max component initial, final = 0.590695 8.73778e-11 Final line search alpha, max atom move = 1 8.73778e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98754 | 0.98754 | 0.98754 | 0.0 | 82.78 Neigh | 0.045846 | 0.045846 | 0.045846 | 0.0 | 3.84 Comm | 0.053398 | 0.053398 | 0.053398 | 0.0 | 4.48 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.08 Other | | 0.1051 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24864 ave 24864 max 24864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24864 Ave neighs/atom = 214.345 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935696 -515.17706 -515.17706 245.73332 -117.56134 -67.793047 922.55435 -515.17706 0 935700 -515.17986 -515.17986 -965.11228 -1056.6961 -1177.7939 -660.84689 -515.17986 0 935800 -515.18165 -515.18165 -4.3569528 -13.712268 -6.4158517 7.0572609 -515.18165 0 935900 -515.18166 -515.18166 2.6346934 4.3224683 2.0059532 1.5756587 -515.18166 0 936000 -515.18166 -515.18166 0.54062101 0.02414839 2.2530678 -0.65535318 -515.18166 0 936100 -515.18166 -515.18166 0.02898887 -0.099310021 0.18310115 0.0031754763 -515.18166 0 936200 -515.18166 -515.18166 -0.0028811789 -0.0028003226 -0.0053338186 -0.0005093956 -515.18166 0 936203 -515.18166 -515.18166 -9.5919602e-05 0.0010157205 7.6267625e-05 -0.001379747 -515.18166 0 Loop time of 1.27198 on 1 procs for 507 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.1770569 -515.181657388 -515.181657388 Force two-norm initial, final = 0.795558 3.39645e-06 Force max component initial, final = 0.729047 1.09023e-06 Final line search alpha, max atom move = 1 1.09023e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0216 | 1.0216 | 1.0216 | 0.0 | 80.32 Neigh | 0.059071 | 0.059071 | 0.059071 | 0.0 | 4.64 Comm | 0.035191 | 0.035191 | 0.035191 | 0.0 | 2.77 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.04 Other | | 0.1553 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24815 ave 24815 max 24815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24815 Ave neighs/atom = 213.922 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936203 -514.96881 -514.96881 303.15867 -181.28595 8.2911551 1082.4708 -514.96881 0 936300 -514.9752 -514.9752 -3.6368392 5.5263328 -13.292715 -3.1441355 -514.9752 0 936400 -514.97521 -514.97521 0.12565463 -0.19214654 -0.10323946 0.6723499 -514.97521 0 936500 -514.97521 -514.97521 0.0053381432 0.011358894 0.0090467802 -0.0043912447 -514.97521 0 936600 -514.97521 -514.97521 -3.3887237e-05 -0.0043604277 0.0031045712 0.0011541948 -514.97521 0 936689 -514.97521 -514.97521 -5.0546544e-08 -4.8282413e-08 -4.8331564e-08 -5.5025654e-08 -514.97521 0 Loop time of 0.768789 on 1 procs for 486 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.96880718 -514.975209752 -514.975209752 Force two-norm initial, final = 0.931865 1.01344e-10 Force max component initial, final = 0.855682 4.34934e-11 Final line search alpha, max atom move = 1 4.34934e-11 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6412 | 0.6412 | 0.6412 | 0.0 | 83.40 Neigh | 0.051005 | 0.051005 | 0.051005 | 0.0 | 6.63 Comm | 0.019792 | 0.019792 | 0.019792 | 0.0 | 2.57 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.08 Other | | 0.05607 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24787 ave 24787 max 24787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24787 Ave neighs/atom = 213.681 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936689 -514.75761 -514.75761 366.05354 -185.31541 69.961455 1213.5146 -514.75761 0 936700 -514.76358 -514.76358 92.707213 87.960325 88.236621 101.92469 -514.76358 0 936800 -514.76578 -514.76578 4.3915278 11.498882 4.6620325 -2.9863309 -514.76578 0 936900 -514.76579 -514.76579 -0.54238478 -0.60813037 -0.35962199 -0.65940199 -514.76579 0 937000 -514.7658 -514.7658 0.059181547 -0.15135725 0.30120912 0.027692765 -514.7658 0 937100 -514.7658 -514.7658 -0.011897758 -0.033163169 -0.019349152 0.016819046 -514.7658 0 937200 -514.7658 -514.7658 -0.010197217 -0.015535725 -0.01065459 -0.0044013362 -514.7658 0 937300 -514.7658 -514.7658 -0.011956884 -0.032085655 -0.014634528 0.01084953 -514.7658 0 937400 -514.7658 -514.7658 -0.0008820828 -0.0008900578 -0.00091686083 -0.00083932979 -514.7658 0 937429 -514.7658 -514.7658 -0.0039564133 -0.0037045304 -0.0040783783 -0.0040863312 -514.7658 0 Loop time of 1.22099 on 1 procs for 740 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.75761088 -514.765795663 -514.765795663 Force two-norm initial, final = 1.03912 5.43524e-06 Force max component initial, final = 0.959667 3.23138e-06 Final line search alpha, max atom move = 1 3.23138e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97 | 0.97 | 0.97 | 0.0 | 79.44 Neigh | 0.12558 | 0.12558 | 0.12558 | 0.0 | 10.29 Comm | 0.039214 | 0.039214 | 0.039214 | 0.0 | 3.21 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.07 Other | | 0.08523 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24784 ave 24784 max 24784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24784 Ave neighs/atom = 213.655 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937429 -514.81217 -514.81217 -116.16928 -42.683182 58.929538 -364.75418 -514.81217 0 937500 -514.81268 -514.81268 5.3641311 10.387688 13.033593 -7.328887 -514.81268 0 937600 -514.8127 -514.8127 0.014313444 -0.74760925 0.029567756 0.76098183 -514.8127 0 937700 -514.8127 -514.8127 0.064215388 0.061521556 0.01156336 0.11956125 -514.8127 0 937800 -514.8127 -514.8127 0.00010371167 0.00091811107 -0.00131988 0.00071290391 -514.8127 0 937887 -514.8127 -514.8127 -1.3230032e-05 -6.9945912e-06 -7.824817e-06 -2.4870688e-05 -514.8127 0 Loop time of 0.972223 on 1 procs for 458 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.812168357 -514.812704166 -514.812704166 Force two-norm initial, final = 0.305561 4.33566e-08 Force max component initial, final = 0.28861 1.96792e-08 Final line search alpha, max atom move = 1 1.96792e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76371 | 0.76371 | 0.76371 | 0.0 | 78.55 Neigh | 0.061631 | 0.061631 | 0.061631 | 0.0 | 6.34 Comm | 0.040471 | 0.040471 | 0.040471 | 0.0 | 4.16 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.11 Other | | 0.1052 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24776 ave 24776 max 24776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24776 Ave neighs/atom = 213.586 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937887 -514.60732 -514.60732 391.72893 -166.16713 101.84271 1239.5112 -514.60732 0 937900 -514.61384 -514.61384 234.22875 487.30726 -310.2623 525.64131 -514.61384 0 938000 -514.61596 -514.61596 -5.4901545 4.7671708 -5.8691768 -15.368458 -514.61596 0 938100 -514.61597 -514.61597 -1.7508886 -5.6754152 0.80696588 -0.38421637 -514.61597 0 938200 -514.61597 -514.61597 0.12657329 -0.03327089 0.068558716 0.34443205 -514.61597 0 938300 -514.61597 -514.61597 0.0068659124 -0.0080284062 -0.019746345 0.048372488 -514.61597 0 938400 -514.61597 -514.61597 1.6641872e-06 -9.908416e-06 -5.0852846e-06 1.9986262e-05 -514.61597 0 938500 -514.61597 -514.61597 1.3117225e-06 2.5373662e-06 -8.7817616e-08 1.4856191e-06 -514.61597 0 938569 -514.61597 -514.61597 -3.1680989e-09 2.3483896e-09 -1.6319325e-09 -1.0220754e-08 -514.61597 0 Loop time of 0.923316 on 1 procs for 682 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.607321281 -514.615973419 -514.615973419 Force two-norm initial, final = 1.05644 1.66752e-11 Force max component initial, final = 0.980606 8.08577e-12 Final line search alpha, max atom move = 1 8.08577e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77569 | 0.77569 | 0.77569 | 0.0 | 84.01 Neigh | 0.043282 | 0.043282 | 0.043282 | 0.0 | 4.69 Comm | 0.023679 | 0.023679 | 0.023679 | 0.0 | 2.56 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.08 Other | | 0.0798 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24772 ave 24772 max 24772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24772 Ave neighs/atom = 213.552 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938569 -514.4296 -514.4296 438.75025 -71.784612 127.67368 1260.3617 -514.4296 0 938600 -514.43769 -514.43769 -187.19627 -323.37016 -150.13692 -88.081732 -514.43769 0 938700 -514.43889 -514.43889 -11.233418 -40.348891 18.115851 -11.467213 -514.43889 0 938800 -514.43892 -514.43892 -0.66615992 1.0181803 -3.2423235 0.22566344 -514.43892 0 938900 -514.43893 -514.43893 -0.013214893 0.078391782 -0.024746501 -0.093289961 -514.43893 0 939000 -514.43893 -514.43893 0.00069181481 0.0019235826 -0.00039265994 0.00054452174 -514.43893 0 939100 -514.43893 -514.43893 0.00012281849 0.00011034377 3.4606734e-05 0.00022350497 -514.43893 0 939200 -514.43893 -514.43893 -1.0099325e-07 -1.1394423e-07 -7.8492975e-08 -1.1054255e-07 -514.43893 0 939300 -514.43893 -514.43893 -2.6366434e-08 -2.8788049e-08 -4.0215042e-08 -1.0096211e-08 -514.43893 0 939323 -514.43893 -514.43893 5.5238748e-09 1.6852748e-08 -8.7899731e-09 8.5088493e-09 -514.43893 0 Loop time of 1.078 on 1 procs for 754 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.429597556 -514.438925811 -514.438925811 Force two-norm initial, final = 1.06515 1.75874e-11 Force max component initial, final = 0.997717 1.33518e-11 Final line search alpha, max atom move = 1 1.33518e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88842 | 0.88842 | 0.88842 | 0.0 | 82.41 Neigh | 0.064905 | 0.064905 | 0.064905 | 0.0 | 6.02 Comm | 0.027044 | 0.027044 | 0.027044 | 0.0 | 2.51 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.07 Other | | 0.09664 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24772 ave 24772 max 24772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24772 Ave neighs/atom = 213.552 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939323 -514.28126 -514.28126 461.41319 40.640806 136.61392 1206.9848 -514.28126 0 939400 -514.29012 -514.29012 42.335982 101.02333 -58.419709 84.404326 -514.29012 0 939500 -514.29028 -514.29028 -1.4657378 -2.9735299 1.9998056 -3.4234892 -514.29028 0 939600 -514.29029 -514.29029 -2.2438944 -6.1321656 -0.96135034 0.36183278 -514.29029 0 939700 -514.29029 -514.29029 0.098581797 0.070572248 0.25902963 -0.033856484 -514.29029 0 939800 -514.29029 -514.29029 0.0085012014 -0.0038827381 -0.00056208069 0.029948423 -514.29029 0 939900 -514.29029 -514.29029 0.030201793 0.038423897 0.017977751 0.034203733 -514.29029 0 940000 -514.29029 -514.29029 -0.0020589786 -0.060810399 -0.013837181 0.068470644 -514.29029 0 940100 -514.29029 -514.29029 -0.00012348792 -0.00013550061 -0.00011589486 -0.0001190683 -514.29029 0 940200 -514.29029 -514.29029 1.8196375e-08 -5.0565854e-07 -9.3689103e-07 1.4971387e-06 -514.29029 0 940264 -514.29029 -514.29029 -6.0958112e-09 -4.7131866e-08 -3.8251953e-08 6.7096385e-08 -514.29029 0 Loop time of 1.12889 on 1 procs for 941 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 = -514.281261716 -514.290286501 -514.290286501 Force two-norm initial, final = 1.01727 7.23025e-11 Force max component initial, final = 0.956167 5.31586e-11 Final line search alpha, max atom move = 1 5.31586e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9401 | 0.9401 | 0.9401 | 0.0 | 83.28 Neigh | 0.057393 | 0.057393 | 0.057393 | 0.0 | 5.08 Comm | 0.031984 | 0.031984 | 0.031984 | 0.0 | 2.83 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.08 Other | | 0.09831 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24756 ave 24756 max 24756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24756 Ave neighs/atom = 213.414 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940264 -514.16672 -514.16672 446.49193 137.35588 125.66233 1076.4576 -514.16672 0 940300 -514.1735 -514.1735 13.090284 -14.890915 -150.19221 204.35397 -514.1735 0 940400 -514.17432 -514.17432 4.1838438 -0.7558806 2.9414566 10.365955 -514.17432 0 940500 -514.17433 -514.17433 1.4229129 4.6226137 -3.6959716 3.3420965 -514.17433 0 940600 -514.17433 -514.17433 0.45149665 0.58383154 -0.17288653 0.94354492 -514.17433 0 940700 -514.17433 -514.17433 -0.049811245 0.10030232 -0.48790331 0.23816725 -514.17433 0 940800 -514.17433 -514.17433 0.2489593 0.33957812 0.53670992 -0.12941015 -514.17433 0 940900 -514.17433 -514.17433 0.018535051 0.025970606 0.016868141 0.012766405 -514.17433 0 941000 -514.17433 -514.17433 -2.5168882e-06 -0.00040147479 0.00039218904 1.7350912e-06 -514.17433 0 941100 -514.17433 -514.17433 1.2811494e-08 -7.8820392e-08 -3.1290683e-08 1.4854556e-07 -514.17433 0 941186 -514.17433 -514.17433 -1.7315102e-08 1.2656438e-07 2.5565743e-08 -2.0407543e-07 -514.17433 0 Loop time of 1.45356 on 1 procs for 922 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.166724231 -514.174332468 -514.174332468 Force two-norm initial, final = 0.911639 1.94143e-10 Force max component initial, final = 0.85346 1.6182e-10 Final line search alpha, max atom move = 1 1.6182e-10 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2384 | 1.2384 | 1.2384 | 0.0 | 85.20 Neigh | 0.05465 | 0.05465 | 0.05465 | 0.0 | 3.76 Comm | 0.034285 | 0.034285 | 0.034285 | 0.0 | 2.36 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.07 Other | | 0.1249 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24740 ave 24740 max 24740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24740 Ave neighs/atom = 213.276 Neighbor list builds = 99 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941186 -514.08561 -514.08561 394.69866 201.04064 101.56548 881.48985 -514.08561 0 941200 -514.08955 -514.08955 141.42537 50.742612 88.794004 284.73948 -514.08955 0 941300 -514.09097 -514.09097 -1.2286981 12.603765 -2.5703522 -13.719507 -514.09097 0 941400 -514.09101 -514.09101 1.1750604 -2.1932058 3.0668614 2.6515257 -514.09101 0 941500 -514.09101 -514.09101 0.40866049 0.60349627 0.41694434 0.20554085 -514.09101 0 941600 -514.09101 -514.09101 0.024968124 0.022844755 0.025003985 0.027055631 -514.09101 0 941622 -514.09101 -514.09101 -0.012389186 -0.031071028 0.018698253 -0.024794782 -514.09101 0 Loop time of 0.556641 on 1 procs for 436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.085610398 -514.091011393 -514.091011393 Force two-norm initial, final = 0.756861 3.75975e-05 Force max component initial, final = 0.699456 2.46706e-05 Final line search alpha, max atom move = 1 2.46706e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44229 | 0.44229 | 0.44229 | 0.0 | 79.46 Neigh | 0.054366 | 0.054366 | 0.054366 | 0.0 | 9.77 Comm | 0.017402 | 0.017402 | 0.017402 | 0.0 | 3.13 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.08 Other | | 0.04204 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24748 ave 24748 max 24748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24748 Ave neighs/atom = 213.345 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941622 -514.03444 -514.03444 305.79382 209.40925 70.079584 637.89263 -514.03444 0 941700 -514.03733 -514.03733 -63.242101 70.86543 -168.54696 -92.044771 -514.03733 0 941800 -514.03742 -514.03742 -1.9708618 -2.4500719 -0.65710219 -2.8054114 -514.03742 0 941900 -514.03743 -514.03743 0.12854988 -1.1698774 1.4909421 0.064584982 -514.03743 0 942000 -514.03743 -514.03743 -1.7843846 -2.3386788 -0.75791589 -2.2565593 -514.03743 0 942100 -514.03743 -514.03743 -0.21918642 -0.29271353 -0.2930233 -0.071822417 -514.03743 0 942200 -514.03743 -514.03743 -0.023716684 -0.043819584 -0.023558069 -0.0037723991 -514.03743 0 942300 -514.03743 -514.03743 -0.040934953 -0.045472581 -0.03054945 -0.046782827 -514.03743 0 942400 -514.03743 -514.03743 -4.0726443e-05 0.0016490353 -0.0020307951 0.0002595805 -514.03743 0 942500 -514.03743 -514.03743 -5.1495356e-07 -1.3237658e-06 3.3339787e-07 -5.5449277e-07 -514.03743 0 942574 -514.03743 -514.03743 2.5062737e-07 4.4759749e-07 1.598006e-07 1.4448403e-07 -514.03743 0 Loop time of 1.28594 on 1 procs for 952 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.034443329 -514.037426217 -514.037426217 Force two-norm initial, final = 0.559847 3.96363e-10 Force max component initial, final = 0.506538 3.55599e-10 Final line search alpha, max atom move = 1 3.55599e-10 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1238 | 1.1238 | 1.1238 | 0.0 | 87.39 Neigh | 0.036744 | 0.036744 | 0.036744 | 0.0 | 2.86 Comm | 0.031983 | 0.031983 | 0.031983 | 0.0 | 2.49 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.08 Other | | 0.0922 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24734 ave 24734 max 24734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24734 Ave neighs/atom = 213.224 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942574 -514.00871 -514.00871 180.80356 148.2047 32.997997 361.20797 -514.00871 0 942600 -514.00951 -514.00951 -59.66393 -16.879397 -92.960503 -69.151889 -514.00951 0 942700 -514.00972 -514.00972 3.7947277 2.690494 13.161333 -4.4676441 -514.00972 0 942800 -514.00972 -514.00972 1.2366742 0.20221309 1.1323632 2.3754464 -514.00972 0 942900 -514.00972 -514.00972 -0.0094034135 0.048233564 -0.0019113106 -0.074532494 -514.00972 0 943000 -514.00972 -514.00972 -0.00058444332 -0.01677155 0.0083263766 0.0066918437 -514.00972 0 943100 -514.00972 -514.00972 -0.00039146056 -0.00060936684 -0.00050019986 -6.4814988e-05 -514.00972 0 943200 -514.00972 -514.00972 -8.6068066e-08 1.5345165e-06 -1.0166254e-06 -7.7609527e-07 -514.00972 0 943226 -514.00972 -514.00972 -3.528671e-07 -1.2686993e-07 -2.6499625e-07 -6.6673513e-07 -514.00972 0 Loop time of 0.811705 on 1 procs for 652 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 = -514.008708355 -514.009724296 -514.009724296 Force two-norm initial, final = 0.324393 5.98633e-10 Force max component initial, final = 0.286994 5.29783e-10 Final line search alpha, max atom move = 1 5.29783e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68171 | 0.68171 | 0.68171 | 0.0 | 83.98 Neigh | 0.046392 | 0.046392 | 0.046392 | 0.0 | 5.72 Comm | 0.022477 | 0.022477 | 0.022477 | 0.0 | 2.77 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.07 Other | | 0.06036 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24729 ave 24729 max 24729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24729 Ave neighs/atom = 213.181 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943226 -514.00493 -514.00493 35.55233 40.735224 -4.9228406 70.844605 -514.00493 0 943300 -514.005 -514.005 0.50449311 3.9628864 -4.6893343 2.2399272 -514.005 0 943400 -514.00501 -514.00501 3.5729139 5.6906573 1.7914148 3.2366694 -514.00501 0 943500 -514.00501 -514.00501 -0.78504372 -0.60193574 0.68306357 -2.436259 -514.00501 0 943600 -514.00501 -514.00501 -4.1185472 -12.812884 -0.45743968 0.91468198 -514.00501 0 943700 -514.00501 -514.00501 -0.96973936 -0.36702407 -0.40477728 -2.1374167 -514.00501 0 943800 -514.00501 -514.00501 -0.17301849 -0.023092359 -0.010691809 -0.48527129 -514.00501 0 943900 -514.00501 -514.00501 -0.050553034 -0.14478994 0.001585444 -0.0084546068 -514.00501 0 944000 -514.00501 -514.00501 -0.008804724 -0.029922263 -0.015297619 0.01880571 -514.00501 0 944100 -514.00501 -514.00501 1.9368518e-05 0.00018861367 -0.00026687595 0.00013636783 -514.00501 0 944102 -514.00501 -514.00501 -0.0010985951 -0.00093321014 -0.0011855068 -0.0011770684 -514.00501 0 Loop time of 1.91739 on 1 procs for 876 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.004927696 -514.005009459 -514.005009459 Force two-norm initial, final = 0.0699091 1.6044e-06 Force max component initial, final = 0.0563081 9.42323e-07 Final line search alpha, max atom move = 1 9.42323e-07 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6533 | 1.6533 | 1.6533 | 0.0 | 86.23 Neigh | 0.011841 | 0.011841 | 0.011841 | 0.0 | 0.62 Comm | 0.030522 | 0.030522 | 0.030522 | 0.0 | 1.59 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.05 Other | | 0.2205 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24709 ave 24709 max 24709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24709 Ave neighs/atom = 213.009 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 : 944102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944102 -514.02221 -514.02221 -113.96192 -79.431079 -42.417622 -220.03705 -514.02221 0 944200 -514.02263 -514.02263 -2.6848725 -11.696685 3.9609606 -0.31889272 -514.02263 0 944300 -514.02264 -514.02264 2.5366674 10.667738 -4.7411499 1.6834142 -514.02264 0 944400 -514.02265 -514.02265 -0.8981485 -0.9217813 0.513367 -2.2860312 -514.02265 0 944500 -514.02265 -514.02265 0.19807704 0.16665366 0.45844548 -0.030868014 -514.02265 0 944600 -514.02265 -514.02265 0.0018293723 0.023512819 -0.007486127 -0.010538575 -514.02265 0 944654 -514.02265 -514.02265 -0.0015808485 0.011513068 -0.016538908 0.00028329444 -514.02265 0 Loop time of 0.676204 on 1 procs for 552 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 = -514.022214482 -514.022647067 -514.022647067 Force two-norm initial, final = 0.19798 1.60641e-05 Force max component initial, final = 0.1749 1.31435e-05 Final line search alpha, max atom move = 1 1.31435e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56511 | 0.56511 | 0.56511 | 0.0 | 83.57 Neigh | 0.036417 | 0.036417 | 0.036417 | 0.0 | 5.39 Comm | 0.021463 | 0.021463 | 0.021463 | 0.0 | 3.17 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.09 Other | | 0.0525 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24689 ave 24689 max 24689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24689 Ave neighs/atom = 212.836 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944654 -514.06254 -514.06254 -252.30816 -177.36333 -79.933976 -499.62719 -514.06254 0 944700 -514.06429 -514.06429 18.759279 121.51744 -99.178339 33.93874 -514.06429 0 944800 -514.0645 -514.0645 -4.6871663 5.8760082 -12.197335 -7.7401716 -514.0645 0 944900 -514.06451 -514.06451 -3.2169807 1.9637017 -1.9395145 -9.6751292 -514.06451 0 945000 -514.06451 -514.06451 -1.1675946 -0.67571529 0.60400175 -3.4310704 -514.06451 0 945100 -514.06451 -514.06451 -0.0030033969 -0.0019253763 -0.0090904654 0.0020056509 -514.06451 0 945200 -514.06451 -514.06451 -9.2026946e-05 0.00017924705 0.00042144299 -0.00087677087 -514.06451 0 945300 -514.06451 -514.06451 -0.00010455091 0.00010037247 -0.00039778309 -1.624211e-05 -514.06451 0 945400 -514.06451 -514.06451 2.3076164e-06 2.6965754e-06 2.880292e-06 1.3459818e-06 -514.06451 0 945500 -514.06451 -514.06451 -7.284354e-10 -3.1580553e-08 7.7786199e-09 2.1616627e-08 -514.06451 0 945513 -514.06451 -514.06451 -3.3599956e-08 -3.7248852e-08 -4.1371648e-08 -2.2179367e-08 -514.06451 0 Loop time of 1.1305 on 1 procs for 859 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 = -514.062541341 -514.064508253 -514.064508253 Force two-norm initial, final = 0.444596 4.84127e-11 Force max component initial, final = 0.39705 3.28628e-11 Final line search alpha, max atom move = 1 3.28628e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96183 | 0.96183 | 0.96183 | 0.0 | 85.08 Neigh | 0.048294 | 0.048294 | 0.048294 | 0.0 | 4.27 Comm | 0.031868 | 0.031868 | 0.031868 | 0.0 | 2.82 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.09 Other | | 0.0873 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24689 ave 24689 max 24689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24689 Ave neighs/atom = 212.836 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945513 -514.12986 -514.12986 -364.01942 -221.98674 -114.05331 -756.01821 -514.12986 0 945600 -514.13408 -514.13408 -4.5106712 -0.55970086 -2.160043 -10.81227 -514.13408 0 945700 -514.13411 -514.13411 1.3762643 2.692911 -2.4864731 3.9223549 -514.13411 0 945800 -514.13412 -514.13412 4.9009754 7.4632619 2.4882926 4.7513717 -514.13412 0 945900 -514.13412 -514.13412 0.068450635 0.11464933 0.14893066 -0.058228086 -514.13412 0 946000 -514.13412 -514.13412 0.013145133 -0.01876591 -0.021747628 0.079948936 -514.13412 0 946030 -514.13412 -514.13412 0.0019961999 -0.015165177 0.020680536 0.00047324119 -514.13412 0 Loop time of 0.642877 on 1 procs for 517 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.129856913 -514.134115627 -514.134115627 Force two-norm initial, final = 0.660952 2.16444e-05 Force max component initial, final = 0.600519 1.64166e-05 Final line search alpha, max atom move = 1 1.64166e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53827 | 0.53827 | 0.53827 | 0.0 | 83.73 Neigh | 0.034044 | 0.034044 | 0.034044 | 0.0 | 5.30 Comm | 0.018847 | 0.018847 | 0.018847 | 0.0 | 2.93 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.09 Other | | 0.05103 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24715 ave 24715 max 24715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24715 Ave neighs/atom = 213.06 Neighbor list builds = 61 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946030 -514.2284 -514.2284 -447.8129 -209.98502 -141.49197 -991.96171 -514.2284 0 946100 -514.23509 -514.23509 -32.644465 26.854611 -94.932411 -29.855595 -514.23509 0 946200 -514.23523 -514.23523 6.6622926 -1.9957434 10.081216 11.901406 -514.23523 0 946300 -514.23523 -514.23523 9.3920488 13.714472 10.799218 3.6624569 -514.23523 0 946400 -514.23523 -514.23523 -1.059317 1.5797655 -1.5140721 -3.2436443 -514.23523 0 946500 -514.23523 -514.23523 0.51980411 0.68437397 0.49102709 0.38401126 -514.23523 0 946600 -514.23523 -514.23523 0.12482449 -0.39502135 0.36101697 0.40847783 -514.23523 0 946700 -514.23523 -514.23523 0.0062665354 -0.032296427 0.0029101637 0.04818587 -514.23523 0 946800 -514.23523 -514.23523 0.0018467574 0.05140218 -0.018146074 -0.027715834 -514.23523 0 946900 -514.23523 -514.23523 0.00038864671 -0.00047497147 0.00099016476 0.00065074683 -514.23523 0 947000 -514.23523 -514.23523 3.6724575e-09 -1.6744214e-05 1.2632659e-05 4.122572e-06 -514.23523 0 947100 -514.23523 -514.23523 9.8479147e-08 6.5242407e-08 9.4835678e-08 1.3535936e-07 -514.23523 0 947188 -514.23523 -514.23523 1.8809226e-08 2.6773134e-08 1.0062749e-08 1.9591794e-08 -514.23523 0 Loop time of 1.39108 on 1 procs for 1158 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 = -514.228403326 -514.235230829 -514.235230829 Force two-norm initial, final = 0.850954 3.04159e-11 Force max component initial, final = 0.787408 2.12368e-11 Final line search alpha, max atom move = 1 2.12368e-11 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2007 | 1.2007 | 1.2007 | 0.0 | 86.31 Neigh | 0.03447 | 0.03447 | 0.03447 | 0.0 | 2.48 Comm | 0.0452 | 0.0452 | 0.0452 | 0.0 | 3.25 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.08 Other | | 0.1093 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24727 ave 24727 max 24727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24727 Ave neighs/atom = 213.164 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947188 -514.36121 -514.36121 -510.44946 -164.14 -161.00155 -1206.2068 -514.36121 0 947200 -514.36695 -514.36695 -193.51801 -503.20355 -253.07181 175.72132 -514.36695 0 947300 -514.37037 -514.37037 5.6182243 10.69768 4.9276165 1.2293763 -514.37037 0 947400 -514.37039 -514.37039 -1.4476264 -4.6699252 1.9495127 -1.6224667 -514.37039 0 947500 -514.37039 -514.37039 -1.1788827 4.0007009 -4.3625085 -3.1748404 -514.37039 0 947600 -514.37039 -514.37039 1.5814008 0.43864123 4.4711555 -0.16559423 -514.37039 0 947700 -514.37039 -514.37039 0.46349889 0.99923674 0.11639784 0.27486207 -514.37039 0 947800 -514.37039 -514.37039 0.72310883 -0.21810184 1.7256677 0.66176062 -514.37039 0 947900 -514.37039 -514.37039 -0.69074326 -0.43339362 -0.97043805 -0.66839809 -514.37039 0 948000 -514.37039 -514.37039 -0.078748724 -0.12771784 -0.084317662 -0.02421067 -514.37039 0 948100 -514.37039 -514.37039 0.0021362715 0.0023487023 0.001649932 0.0024101803 -514.37039 0 948200 -514.37039 -514.37039 -0.00051199576 -0.00046166841 -0.00066141107 -0.00041290779 -514.37039 0 948300 -514.37039 -514.37039 -2.9400405e-07 1.0027149e-07 -1.2e-07 -8.6228364e-07 -514.37039 0 948363 -514.37039 -514.37039 2.6909339e-07 2.2491932e-07 3.411546e-07 2.4120624e-07 -514.37039 0 Loop time of 1.46445 on 1 procs for 1175 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 = -514.361210383 -514.370390467 -514.370390467 Force two-norm initial, final = 1.02077 3.76815e-10 Force max component initial, final = 0.956712 2.70381e-10 Final line search alpha, max atom move = 1 2.70381e-10 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.26 | 1.26 | 1.26 | 0.0 | 86.04 Neigh | 0.042606 | 0.042606 | 0.042606 | 0.0 | 2.91 Comm | 0.041145 | 0.041145 | 0.041145 | 0.0 | 2.81 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.02 Modify | 0.0012953 | 0.0012953 | 0.0012953 | 0.0 | 0.09 Other | | 0.1191 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24751 ave 24751 max 24751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24751 Ave neighs/atom = 213.371 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948363 -514.52831 -514.52831 -539.04389 -83.761012 -164.97154 -1368.3991 -514.52831 0 948400 -514.53802 -514.53802 -14.564851 133.98092 -124.2106 -53.464868 -514.53802 0 948500 -514.53886 -514.53886 -9.1044602 -5.4805344 0.38021481 -22.213061 -514.53886 0 948600 -514.53892 -514.53892 2.9708466 7.2694103 2.1635112 -0.52038168 -514.53892 0 948700 -514.53893 -514.53893 0.13285931 -0.73845372 0.59516967 0.54186197 -514.53893 0 948800 -514.53893 -514.53893 -0.01507756 -0.14819076 0.011595493 0.091362582 -514.53893 0 948900 -514.53893 -514.53893 -0.00050345207 0.0028934608 -0.0010956757 -0.0033081413 -514.53893 0 948978 -514.53893 -514.53893 -7.0590791e-05 -0.00013534101 -3.9884734e-05 -3.6546626e-05 -514.53893 0 Loop time of 0.771118 on 1 procs for 615 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 = -514.528314503 -514.538925725 -514.538925725 Force two-norm initial, final = 1.14772 1.16247e-07 Force max component initial, final = 1.08443 1.07161e-07 Final line search alpha, max atom move = 1 1.07161e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6304 | 0.6304 | 0.6304 | 0.0 | 81.75 Neigh | 0.058133 | 0.058133 | 0.058133 | 0.0 | 7.54 Comm | 0.02257 | 0.02257 | 0.02257 | 0.0 | 2.93 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.08 Other | | 0.0592 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 115 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948978 -514.72465 -514.72465 -526.73466 19.219798 -147.95997 -1451.4638 -514.72465 0 949000 -514.73308 -514.73308 -140.53391 -182.31697 -24.112573 -215.17221 -514.73308 0 949100 -514.73536 -514.73536 -22.368842 -6.7884001 -36.620659 -23.697468 -514.73536 0 949200 -514.73538 -514.73538 0.76478267 -0.46908464 0.34868613 2.4147465 -514.73538 0 949300 -514.73538 -514.73538 1.1214867 1.4933073 1.0704154 0.80073737 -514.73538 0 949400 -514.73538 -514.73538 -0.07085671 -0.1911654 -0.030465115 0.0090603871 -514.73538 0 949488 -514.73538 -514.73538 0.0052090184 0.0091004754 0.0041417538 0.0023848262 -514.73538 0 Loop time of 0.657794 on 1 procs for 510 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 = -514.724649321 -514.735376278 -514.735376278 Force two-norm initial, final = 1.21266 8.56466e-06 Force max component initial, final = 1.14929 7.19973e-06 Final line search alpha, max atom move = 1 7.19973e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54489 | 0.54489 | 0.54489 | 0.0 | 82.84 Neigh | 0.040193 | 0.040193 | 0.040193 | 0.0 | 6.11 Comm | 0.019713 | 0.019713 | 0.019713 | 0.0 | 3.00 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.10 Other | | 0.05222 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24796 ave 24796 max 24796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24796 Ave neighs/atom = 213.759 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949488 -514.93998 -514.93998 -484.04288 108.96577 -113.87038 -1447.224 -514.93998 0 949500 -514.94686 -514.94686 123.15798 142.01242 94.150052 133.31147 -514.94686 0 949600 -514.94946 -514.94946 -45.236664 -24.832372 12.167327 -123.04495 -514.94946 0 949700 -514.94967 -514.94967 -0.82910757 -1.1744384 0.76848818 -2.0813725 -514.94967 0 949800 -514.94967 -514.94967 0.48179829 0.59666913 1.1092545 -0.2605288 -514.94967 0 949900 -514.94967 -514.94967 -0.034146289 -0.40844821 -0.34866632 0.65467567 -514.94967 0 950000 -514.94967 -514.94967 -0.098295513 -0.094291974 -0.091338641 -0.10925592 -514.94967 0 950100 -514.94967 -514.94967 0.0017019048 -0.011981014 -0.012351627 0.029438355 -514.94967 0 950200 -514.94967 -514.94967 -1.4058418e-05 0.066658267 -0.060923888 -0.0057765536 -514.94967 0 950300 -514.94967 -514.94967 6.0985411e-05 0.00012549717 -6.5832317e-05 0.00012329138 -514.94967 0 950400 -514.94967 -514.94967 -2.301749e-09 -1.1631233e-07 1.3505062e-07 -2.5643538e-08 -514.94967 0 950441 -514.94967 -514.94967 -8.3325048e-08 -9.5355862e-08 -7.1956832e-08 -8.2662448e-08 -514.94967 0 Loop time of 2.04802 on 1 procs for 953 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.939984468 -514.949671374 -514.949671374 Force two-norm initial, final = 1.21005 1.16172e-10 Force max component initial, final = 1.14508 7.5389e-11 Final line search alpha, max atom move = 1 7.5389e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6033 | 1.6033 | 1.6033 | 0.0 | 78.28 Neigh | 0.19464 | 0.19464 | 0.19464 | 0.0 | 9.50 Comm | 0.081146 | 0.081146 | 0.081146 | 0.0 | 3.96 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.05 Other | | 0.1677 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24820 ave 24820 max 24820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24820 Ave neighs/atom = 213.966 Neighbor list builds = 145 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950441 -515.16072 -515.16072 -420.71876 160.61036 -63.208444 -1359.5582 -515.16072 0 950500 -515.16839 -515.16839 -116.20338 -167.34152 -68.617981 -112.65066 -515.16839 0 950600 -515.1686 -515.1686 -5.7319282 1.7551429 -11.795217 -7.1557109 -515.1686 0 950700 -515.16861 -515.16861 -0.089122683 0.46437614 0.42978935 -1.1615335 -515.16861 0 950800 -515.16862 -515.16862 0.07222915 0.17161201 -0.028418989 0.073494431 -515.16862 0 950900 -515.16862 -515.16862 -0.056517549 -0.17591369 0.051915258 -0.045554212 -515.16862 0 951000 -515.16862 -515.16862 -0.00034311286 -0.0041833758 0.0031238783 3.0158961e-05 -515.16862 0 951039 -515.16862 -515.16862 5.1975243e-05 3.0212978e-05 0.00040893606 -0.00028322331 -515.16862 0 Loop time of 1.01352 on 1 procs for 598 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.160719873 -515.168617623 -515.168617623 Force two-norm initial, final = 1.13984 4.11884e-07 Force max component initial, final = 1.07506 3.2324e-07 Final line search alpha, max atom move = 1 3.2324e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75521 | 0.75521 | 0.75521 | 0.0 | 74.51 Neigh | 0.16868 | 0.16868 | 0.16868 | 0.0 | 16.64 Comm | 0.024171 | 0.024171 | 0.024171 | 0.0 | 2.38 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.06 Other | | 0.06468 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 111 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951039 -515.37202 -515.37202 -348.83695 159.42541 1.9444452 -1207.8807 -515.37202 0 951100 -515.37769 -515.37769 -48.138032 -92.390376 -26.081513 -25.942207 -515.37769 0 951200 -515.37787 -515.37787 -2.6311145 -1.0864002 1.0280295 -7.8349728 -515.37787 0 951300 -515.37788 -515.37788 -1.8401782 -2.5545602 -0.85443184 -2.1115426 -515.37788 0 951400 -515.37788 -515.37788 0.036658783 0.049513997 0.055704036 0.0047583172 -515.37788 0 951500 -515.37788 -515.37788 -0.0025121914 -0.0038029376 -0.0087589159 0.0050252793 -515.37788 0 951507 -515.37788 -515.37788 0.00062215029 0.003908002 -0.00068033116 -0.00136122 -515.37788 0 Loop time of 0.66602 on 1 procs for 468 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.372023881 -515.377877147 -515.377877147 Force two-norm initial, final = 1.01435 3.33438e-06 Force max component initial, final = 0.954678 3.08711e-06 Final line search alpha, max atom move = 1 3.08711e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53661 | 0.53661 | 0.53661 | 0.0 | 80.57 Neigh | 0.056806 | 0.056806 | 0.056806 | 0.0 | 8.53 Comm | 0.019635 | 0.019635 | 0.019635 | 0.0 | 2.95 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.07 Other | | 0.05238 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951507 -515.56009 -515.56009 -278.86344 101.41623 77.185563 -1015.1921 -515.56009 0 951600 -515.56399 -515.56399 -1.9423826 -4.5044456 -5.5548035 4.2321013 -515.56399 0 951700 -515.56401 -515.56401 -1.2213428 2.477007 -2.5754929 -3.5655425 -515.56401 0 951800 -515.56402 -515.56402 -1.0921933 -1.339249 -3.3888329 1.4515018 -515.56402 0 951900 -515.56402 -515.56402 -0.22375121 0.44719289 -0.76455104 -0.35389549 -515.56402 0 952000 -515.56402 -515.56402 0.045787786 0.23646652 -0.22313666 0.1240335 -515.56402 0 952100 -515.56402 -515.56402 -0.0042877274 -0.12612871 0.066959589 0.046305941 -515.56402 0 952200 -515.56402 -515.56402 0.0032577945 0.0088424891 -0.039179359 0.040110253 -515.56402 0 952300 -515.56402 -515.56402 -4.248286e-06 2.2941032e-05 7.0468712e-06 -4.2732761e-05 -515.56402 0 952400 -515.56402 -515.56402 7.2430185e-10 1.4600432e-09 1.5526162e-09 -8.3975385e-10 -515.56402 0 952459 -515.56402 -515.56402 3.4673417e-09 2.2261457e-09 7.523916e-09 6.5196325e-10 -515.56402 0 Loop time of 1.65685 on 1 procs for 952 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.560090366 -515.564015633 -515.564015633 Force two-norm initial, final = 0.852643 7.50348e-12 Force max component initial, final = 0.802105 5.9432e-12 Final line search alpha, max atom move = 1 5.9432e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3698 | 1.3698 | 1.3698 | 0.0 | 82.67 Neigh | 0.12399 | 0.12399 | 0.12399 | 0.0 | 7.48 Comm | 0.05249 | 0.05249 | 0.05249 | 0.0 | 3.17 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.07 Other | | 0.1092 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 214.207 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952459 -515.71376 -515.71376 -213.48323 -3.6229491 159.34392 -796.17065 -515.71376 0 952500 -515.71592 -515.71592 -109.9612 -31.014714 -175.56217 -123.30672 -515.71592 0 952600 -515.71607 -515.71607 9.7229659 6.531543 9.9655678 12.671787 -515.71607 0 952700 -515.71608 -515.71608 -0.24292669 -0.29128633 0.50945136 -0.94694508 -515.71608 0 952800 -515.71608 -515.71608 0.10770297 0.56454801 0.10827102 -0.34971011 -515.71608 0 952900 -515.71608 -515.71608 0.011995523 0.061886417 0.018910544 -0.044810391 -515.71608 0 953000 -515.71608 -515.71608 0.0070383031 0.016397133 -0.005527043 0.01024482 -515.71608 0 953100 -515.71608 -515.71608 0.0033313621 0.0027209277 0.0051398247 0.0021333338 -515.71608 0 953200 -515.71608 -515.71608 -7.4918269e-06 -1.0273064e-05 -1.2393588e-05 1.9117063e-07 -515.71608 0 953282 -515.71608 -515.71608 8.6751239e-07 7.4129282e-07 1.0293645e-06 8.3187985e-07 -515.71608 0 Loop time of 1.11761 on 1 procs for 823 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.713764696 -515.716081033 -515.716081033 Force two-norm initial, final = 0.676263 1.20485e-09 Force max component initial, final = 0.628902 8.12923e-10 Final line search alpha, max atom move = 1 8.12923e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93083 | 0.93083 | 0.93083 | 0.0 | 83.29 Neigh | 0.052318 | 0.052318 | 0.052318 | 0.0 | 4.68 Comm | 0.054237 | 0.054237 | 0.054237 | 0.0 | 4.85 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.07 Other | | 0.07914 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24881 ave 24881 max 24881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24881 Ave neighs/atom = 214.491 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953282 -515.82555 -515.82555 -153.19151 -137.65616 243.4283 -565.34666 -515.82555 0 953300 -515.82653 -515.82653 -6.7073394 -21.220051 23.349793 -22.251761 -515.82653 0 953400 -515.82668 -515.82668 12.40056 18.853995 32.8746 -14.526915 -515.82668 0 953500 -515.82669 -515.82669 1.8139063 -1.0383305 5.9376112 0.54243822 -515.82669 0 953600 -515.82669 -515.82669 1.1274791 3.5081691 1.4083893 -1.5341211 -515.82669 0 953700 -515.82669 -515.82669 -0.069567543 0.35504315 0.56648211 -1.1302279 -515.82669 0 953800 -515.82669 -515.82669 -0.0092058267 0.11609229 -0.057672703 -0.086037068 -515.82669 0 953900 -515.82669 -515.82669 -0.00033504489 -0.0004878364 0.00015069434 -0.0006679926 -515.82669 0 953904 -515.82669 -515.82669 0.00051562155 0.0024307745 -0.0025634393 0.0016795295 -515.82669 0 Loop time of 0.905208 on 1 procs for 622 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.825552095 -515.826692444 -515.826692444 Force two-norm initial, final = 0.521094 3.27146e-06 Force max component initial, final = 0.446498 2.0241e-06 Final line search alpha, max atom move = 1 2.0241e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75991 | 0.75991 | 0.75991 | 0.0 | 83.95 Neigh | 0.060735 | 0.060735 | 0.060735 | 0.0 | 6.71 Comm | 0.023269 | 0.023269 | 0.023269 | 0.0 | 2.57 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.08 Other | | 0.06042 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953904 -515.89217 -515.89217 -99.72858 -281.12928 320.05703 -338.11348 -515.89217 0 954000 -515.89259 -515.89259 -0.5424198 -4.8432401 2.6502445 0.56573623 -515.89259 0 954100 -515.89259 -515.89259 -0.13864511 -0.36401858 0.45218431 -0.50410107 -515.89259 0 954200 -515.89259 -515.89259 -0.047903868 -0.16375523 -0.22736618 0.2474098 -515.89259 0 954300 -515.89259 -515.89259 -0.00012904645 0.00015688197 -0.00010519981 -0.00043882152 -515.89259 0 954400 -515.89259 -515.89259 2.2787667e-06 7.8559812e-06 -3.4293661e-06 2.4096848e-06 -515.89259 0 954472 -515.89259 -515.89259 3.8283292e-08 3.6442672e-08 3.7299647e-08 4.1107558e-08 -515.89259 0 Loop time of 1.06209 on 1 procs for 568 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.89216774 -515.892593838 -515.892593838 Force two-norm initial, final = 0.439108 6.54691e-11 Force max component initial, final = 0.267006 3.24641e-11 Final line search alpha, max atom move = 1 3.24641e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.888 | 0.888 | 0.888 | 0.0 | 83.61 Neigh | 0.019018 | 0.019018 | 0.019018 | 0.0 | 1.79 Comm | 0.041409 | 0.041409 | 0.041409 | 0.0 | 3.90 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.06 Other | | 0.1129 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 954472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954472 -515.91451 -515.91451 -52.869256 -412.80406 381.55548 -127.35918 -515.91451 0 954500 -515.91463 -515.91463 -1.0198291 1.1710504 3.5281517 -7.7586893 -515.91463 0 954600 -515.91463 -515.91463 0.70374497 1.412363 -0.9495964 1.6484683 -515.91463 0 954700 -515.91463 -515.91463 0.30303407 1.2489868 0.08307148 -0.42295607 -515.91463 0 954800 -515.91463 -515.91463 0.10503864 -0.0095716409 0.15232306 0.1723645 -515.91463 0 954900 -515.91463 -515.91463 0.0011408202 0.0033595872 0.0015257902 -0.0014629169 -515.91463 0 955000 -515.91463 -515.91463 -8.1170611e-07 -5.137696e-06 2.8673528e-05 -2.597095e-05 -515.91463 0 955073 -515.91463 -515.91463 -2.7394043e-08 -1.5686113e-08 -3.856747e-08 -2.7928545e-08 -515.91463 0 Loop time of 0.863176 on 1 procs for 601 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.914514011 -515.914632913 -515.914632913 Force two-norm initial, final = 0.456466 1.07989e-10 Force max component initial, final = 0.325968 3.04475e-11 Final line search alpha, max atom move = 1 3.04475e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73675 | 0.73675 | 0.73675 | 0.0 | 85.35 Neigh | 0.0082285 | 0.0082285 | 0.0082285 | 0.0 | 0.95 Comm | 0.018965 | 0.018965 | 0.018965 | 0.0 | 2.20 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.07 Other | | 0.09849 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 955073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955073 -515.89719 -515.89719 -10.970531 -512.84166 422.91066 57.019404 -515.89719 0 955100 -515.8973 -515.8973 1.4342994 8.2497242 -2.898207 -1.0486192 -515.8973 0 955200 -515.8973 -515.8973 -0.48451622 -0.11048361 -1.1318617 -0.21120339 -515.8973 0 955300 -515.8973 -515.8973 -0.05224999 -0.047181979 -0.080468388 -0.029099604 -515.8973 0 955400 -515.8973 -515.8973 -0.032422838 -0.064967387 0.031204628 -0.063505754 -515.8973 0 955500 -515.8973 -515.8973 0.00055615003 -0.00018214652 0.00010432573 0.0017462709 -515.8973 0 955600 -515.8973 -515.8973 4.2729344e-08 -2.1683683e-07 4.23397e-07 -7.8372138e-08 -515.8973 0 955615 -515.8973 -515.8973 1.863668e-08 3.104136e-07 -3.8534569e-07 1.3084213e-07 -515.8973 0 Loop time of 0.629676 on 1 procs for 542 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.897191973 -515.897303504 -515.897303504 Force two-norm initial, final = 0.527382 4.40287e-10 Force max component initial, final = 0.404949 3.04208e-10 Final line search alpha, max atom move = 1 3.04208e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55684 | 0.55684 | 0.55684 | 0.0 | 88.43 Neigh | 0.0036118 | 0.0036118 | 0.0036118 | 0.0 | 0.57 Comm | 0.016703 | 0.016703 | 0.016703 | 0.0 | 2.65 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.09 Other | | 0.05181 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955615 -515.84768 -515.84768 27.951523 -566.68256 441.27008 209.26706 -515.84768 0 955700 -515.84795 -515.84795 -2.4943073 -2.5398713 -3.2273421 -1.7157086 -515.84795 0 955800 -515.84796 -515.84796 0.06871561 -0.10077994 -0.086360883 0.39328766 -515.84796 0 955900 -515.84796 -515.84796 -0.0093739787 -0.011657551 -0.0039342084 -0.012530177 -515.84796 0 955986 -515.84796 -515.84796 9.4034863e-06 -0.0012434787 -0.00087549185 0.002147181 -515.84796 0 Loop time of 0.474485 on 1 procs for 371 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 = -515.847677554 -515.847955967 -515.847955967 Force two-norm initial, final = 0.5942 2.82988e-06 Force max component initial, final = 0.447461 1.69535e-06 Final line search alpha, max atom move = 1 1.69535e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40921 | 0.40921 | 0.40921 | 0.0 | 86.24 Neigh | 0.016361 | 0.016361 | 0.016361 | 0.0 | 3.45 Comm | 0.012527 | 0.012527 | 0.012527 | 0.0 | 2.64 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.07 Other | | 0.03598 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24869 ave 24869 max 24869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24869 Ave neighs/atom = 214.388 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 : 955986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955986 -515.77531 -515.77531 66.155381 -566.3792 436.23331 328.61204 -515.77531 0 956000 -515.77576 -515.77576 51.435241 21.542622 34.57835 98.184751 -515.77576 0 956100 -515.77581 -515.77581 -1.3631732 -2.1276789 -1.7321343 -0.22970658 -515.77581 0 956200 -515.77581 -515.77581 -0.35388569 -0.43900514 -0.27099649 -0.35165543 -515.77581 0 956300 -515.77581 -515.77581 -0.12283643 -0.14769275 -0.15025945 -0.070557092 -515.77581 0 956400 -515.77581 -515.77581 -0.02439677 -0.0037569559 -0.02319275 -0.046240605 -515.77581 0 956409 -515.77581 -515.77581 0.011460478 0.017210544 0.055749256 -0.038578367 -515.77581 0 Loop time of 0.634524 on 1 procs for 423 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.775309275 -515.775814283 -515.775814283 Force two-norm initial, final = 0.628639 6.1799e-05 Force max component initial, final = 0.447231 4.40145e-05 Final line search alpha, max atom move = 1 4.40145e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55932 | 0.55932 | 0.55932 | 0.0 | 88.15 Neigh | 0.022571 | 0.022571 | 0.022571 | 0.0 | 3.56 Comm | 0.013928 | 0.013928 | 0.013928 | 0.0 | 2.20 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.07 Other | | 0.03816 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24854 ave 24854 max 24854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24854 Ave neighs/atom = 214.259 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 : 956409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956409 -515.69025 -515.69025 105.74078 -510.49225 409.30886 418.40571 -515.69025 0 956500 -515.69095 -515.69095 9.7400782 1.1811273 15.015229 13.023879 -515.69095 0 956600 -515.69096 -515.69096 -2.4675327 -2.5984513 1.1746632 -5.9788102 -515.69096 0 956700 -515.69096 -515.69096 -0.61852648 -1.2202049 -2.0784708 1.4430963 -515.69096 0 956800 -515.69096 -515.69096 0.45209516 0.15020075 0.36528644 0.84079829 -515.69096 0 956900 -515.69096 -515.69096 -0.0090491758 0.015338235 -0.012760317 -0.029725445 -515.69096 0 957000 -515.69096 -515.69096 -0.0019005669 -0.0041798584 -0.013354911 0.011833069 -515.69096 0 957100 -515.69096 -515.69096 -3.1224071e-05 -2.1603657e-05 -0.00013738777 6.5319216e-05 -515.69096 0 957131 -515.69096 -515.69096 5.0828817e-05 6.8036424e-05 3.4355351e-05 5.0094675e-05 -515.69096 0 Loop time of 1.36379 on 1 procs for 722 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.69024861 -515.690956446 -515.690956446 Force two-norm initial, final = 0.624219 1.04666e-07 Force max component initial, final = 0.40312 5.37437e-08 Final line search alpha, max atom move = 1 5.37437e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1093 | 1.1093 | 1.1093 | 0.0 | 81.34 Neigh | 0.077856 | 0.077856 | 0.077856 | 0.0 | 5.71 Comm | 0.037523 | 0.037523 | 0.037523 | 0.0 | 2.75 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.06 Other | | 0.1382 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24862 ave 24862 max 24862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24862 Ave neighs/atom = 214.328 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957131 -515.60252 -515.60252 145.2691 -406.73626 363.10712 479.43644 -515.60252 0 957200 -515.60334 -515.60334 -2.6583009 -0.2984475 1.3717462 -9.0482013 -515.60334 0 957300 -515.60335 -515.60335 -3.6057453 -4.097086 -6.5027612 -0.21738876 -515.60335 0 957400 -515.60335 -515.60335 -1.0434845 -0.18267033 -2.1501197 -0.79766359 -515.60335 0 957500 -515.60335 -515.60335 -0.00037042054 0.0044283235 0.00090931044 -0.0064488955 -515.60335 0 957600 -515.60335 -515.60335 -7.5057665e-07 -1.3503728e-07 -3.2815974e-06 1.1649047e-06 -515.60335 0 957611 -515.60335 -515.60335 1.7147354e-06 5.9100808e-05 3.6739942e-05 -9.0696544e-05 -515.60335 0 Loop time of 0.714449 on 1 procs for 480 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.602517154 -515.603348056 -515.603348056 Force two-norm initial, final = 0.586838 9.78205e-08 Force max component initial, final = 0.378626 7.16214e-08 Final line search alpha, max atom move = 1 7.16214e-08 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56704 | 0.56704 | 0.56704 | 0.0 | 79.37 Neigh | 0.055569 | 0.055569 | 0.055569 | 0.0 | 7.78 Comm | 0.032805 | 0.032805 | 0.032805 | 0.0 | 4.59 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.07 Other | | 0.05843 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24865 ave 24865 max 24865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24865 Ave neighs/atom = 214.353 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957611 -515.52105 -515.52105 176.60576 -275.63079 301.54879 503.89928 -515.52105 0 957700 -515.52187 -515.52187 11.76741 1.4182569 3.1800492 30.703924 -515.52187 0 957800 -515.52188 -515.52188 4.3443831 6.8649548 3.4107267 2.7574678 -515.52188 0 957900 -515.52188 -515.52188 1.510717 -0.22230722 1.2178077 3.5366505 -515.52188 0 958000 -515.52188 -515.52188 0.13467692 0.2553024 0.064418611 0.084309744 -515.52188 0 958100 -515.52188 -515.52188 0.27298006 0.4640584 0.075165942 0.27971585 -515.52188 0 958200 -515.52188 -515.52188 0.040541571 0.025488325 0.034267246 0.061869142 -515.52188 0 958300 -515.52188 -515.52188 0.060053552 0.096720937 0.019951839 0.063487881 -515.52188 0 958400 -515.52188 -515.52188 4.6335169e-08 1.6501411e-07 2.3000551e-08 -4.9009158e-08 -515.52188 0 958474 -515.52188 -515.52188 4.2503133e-08 2.1537766e-07 2.4321234e-07 -3.310806e-07 -515.52188 0 Loop time of 1.54606 on 1 procs for 863 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.521045708 -515.521877891 -515.521877891 Force two-norm initial, final = 0.526623 3.71233e-10 Force max component initial, final = 0.397988 2.61481e-10 Final line search alpha, max atom move = 1 2.61481e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3486 | 1.3486 | 1.3486 | 0.0 | 87.23 Neigh | 0.020294 | 0.020294 | 0.020294 | 0.0 | 1.31 Comm | 0.047932 | 0.047932 | 0.047932 | 0.0 | 3.10 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.02 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.07 Other | | 0.1279 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24857 ave 24857 max 24857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24857 Ave neighs/atom = 214.284 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958474 -515.45294 -515.45294 185.87829 -154.34684 228.4393 483.5424 -515.45294 0 958500 -515.45356 -515.45356 -17.064207 31.225182 -36.713659 -45.704143 -515.45356 0 958600 -515.45363 -515.45363 -6.020081 1.556924 -8.7475731 -10.869594 -515.45363 0 958700 -515.45363 -515.45363 0.4267922 0.33151222 0.47595893 0.47290544 -515.45363 0 958800 -515.45363 -515.45363 -0.0011532712 4.0734858e-05 -0.0019738255 -0.001526723 -515.45363 0 958865 -515.45363 -515.45363 0.00013743574 0.00013962122 0.00016827001 0.00010441599 -515.45363 0 Loop time of 0.520376 on 1 procs for 391 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.452935759 -515.453630129 -515.453630129 Force two-norm initial, final = 0.452363 2.49458e-07 Force max component initial, final = 0.381962 1.32935e-07 Final line search alpha, max atom move = 1 1.32935e-07 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44192 | 0.44192 | 0.44192 | 0.0 | 84.92 Neigh | 0.01912 | 0.01912 | 0.01912 | 0.0 | 3.67 Comm | 0.014949 | 0.014949 | 0.014949 | 0.0 | 2.87 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.10 Other | | 0.04377 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24865 ave 24865 max 24865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24865 Ave neighs/atom = 214.353 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 : 958865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958865 -515.40319 -515.40319 167.9427 -65.141099 147.94509 421.02411 -515.40319 0 958900 -515.40358 -515.40358 8.6937746 0.7421923 -2.4473834 27.786515 -515.40358 0 959000 -515.40364 -515.40364 -2.1410232 3.3349993 -1.2310778 -8.5269912 -515.40364 0 959100 -515.40365 -515.40365 -0.62975419 -1.6976381 -0.90911123 0.71748672 -515.40365 0 959200 -515.40365 -515.40365 -1.0778997 -2.1225879 -1.952829 0.84171782 -515.40365 0 959281 -515.40365 -515.40365 -0.029901166 -0.028102338 -0.020254192 -0.041346969 -515.40365 0 Loop time of 0.643004 on 1 procs for 416 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.403186382 -515.403646096 -515.403646096 Force two-norm initial, final = 0.365258 6.30934e-05 Force max component initial, final = 0.332624 3.26649e-05 Final line search alpha, max atom move = 1 3.26649e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51769 | 0.51769 | 0.51769 | 0.0 | 80.51 Neigh | 0.046504 | 0.046504 | 0.046504 | 0.0 | 7.23 Comm | 0.017329 | 0.017329 | 0.017329 | 0.0 | 2.70 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.07 Other | | 0.06093 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24856 ave 24856 max 24856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24856 Ave neighs/atom = 214.276 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959281 -515.37471 -515.37471 122.51804 -17.285418 62.927987 321.91156 -515.37471 0 959300 -515.37489 -515.37489 -32.428578 0.059881963 -74.202937 -23.142679 -515.37489 0 959400 -515.37493 -515.37493 0.074170819 -0.75140937 0.49812735 0.47579448 -515.37493 0 959500 -515.37493 -515.37493 -0.055349189 0.12736645 -0.019097352 -0.27431666 -515.37493 0 959600 -515.37493 -515.37493 -0.023895634 -0.04651401 0.03145789 -0.056630783 -515.37493 0 959700 -515.37493 -515.37493 0.047765744 0.059763101 0.015771229 0.067762901 -515.37493 0 959800 -515.37493 -515.37493 5.5512339e-06 -0.00010089135 2.4391981e-05 9.3153067e-05 -515.37493 0 959900 -515.37493 -515.37493 4.7720804e-09 2.321271e-08 1.5628291e-08 -2.4524759e-08 -515.37493 0 959909 -515.37493 -515.37493 -6.3722844e-08 -1.4824001e-08 -4.4991518e-08 -1.3135301e-07 -515.37493 0 Loop time of 1.23991 on 1 procs for 628 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.374712879 -515.374926228 -515.374926228 Force two-norm initial, final = 0.263802 1.13973e-10 Force max component initial, final = 0.254355 1.03785e-10 Final line search alpha, max atom move = 1 1.03785e-10 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0358 | 1.0358 | 1.0358 | 0.0 | 83.54 Neigh | 0.078122 | 0.078122 | 0.078122 | 0.0 | 6.30 Comm | 0.051437 | 0.051437 | 0.051437 | 0.0 | 4.15 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.06 Other | | 0.0736 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24844 ave 24844 max 24844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24844 Ave neighs/atom = 214.172 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 : 959909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959909 -515.36864 -515.36864 57.974562 1.2329799 -23.068511 195.75922 -515.36864 0 960000 -515.36869 -515.36869 -1.29352 -2.9133025 -6.9601149 5.9928573 -515.36869 0 960100 -515.36869 -515.36869 -1.1845445 -1.3521313 0.61100421 -2.8125064 -515.36869 0 960200 -515.3687 -515.3687 0.065418184 1.3695163 -0.21991673 -0.95334506 -515.3687 0 960300 -515.3687 -515.3687 -0.057560588 -0.40369872 -0.17704562 0.40806258 -515.3687 0 960400 -515.3687 -515.3687 -0.093040001 -0.099092173 -0.087847274 -0.092180557 -515.3687 0 960500 -515.3687 -515.3687 -0.0020028897 -0.0024612697 0.010546017 -0.014093417 -515.3687 0 960600 -515.3687 -515.3687 -0.00024589554 -0.00096980542 0.0006659081 -0.0004337893 -515.3687 0 960700 -515.3687 -515.3687 1.2774006e-08 5.4394758e-08 -1.4976884e-08 -1.0958555e-09 -515.3687 0 960755 -515.3687 -515.3687 -1.1592084e-08 1.3935645e-08 -3.3150661e-08 -1.5561235e-08 -515.3687 0 Loop time of 1.11281 on 1 procs for 846 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 = -515.368639041 -515.368695334 -515.368695334 Force two-norm initial, final = 0.15705 3.37026e-11 Force max component initial, final = 0.154692 2.61981e-11 Final line search alpha, max atom move = 1 2.61981e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97017 | 0.97017 | 0.97017 | 0.0 | 87.18 Neigh | 0.014653 | 0.014653 | 0.014653 | 0.0 | 1.32 Comm | 0.029523 | 0.029523 | 0.029523 | 0.0 | 2.65 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.08 Other | | 0.09738 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 214.207 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 : 960755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960755 -515.38456 -515.38456 -8.2899086 21.828014 -105.84944 59.151703 -515.38456 0 960800 -515.38461 -515.38461 -8.7563521 -11.862478 -12.313525 -2.0930529 -515.38461 0 960900 -515.38461 -515.38461 0.022327352 1.2894075 -1.3275294 0.105104 -515.38461 0 961000 -515.38461 -515.38461 -0.57860971 -0.96772517 -1.2678994 0.49979545 -515.38461 0 961100 -515.38461 -515.38461 0.010135943 -0.10842994 0.10852783 0.030309942 -515.38461 0 961200 -515.38461 -515.38461 -0.00012786453 0.0035026649 -0.0016327283 -0.0022535302 -515.38461 0 961300 -515.38461 -515.38461 -4.4679777e-06 -1.4003689e-05 1.202467e-05 -1.1424914e-05 -515.38461 0 961355 -515.38461 -515.38461 1.8452291e-07 2.757033e-07 1.8193079e-07 9.5934642e-08 -515.38461 0 Loop time of 0.759301 on 1 procs for 600 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 = -515.38455818 -515.38460856 -515.38460856 Force two-norm initial, final = 0.105491 2.84664e-10 Force max component initial, final = 0.0836475 2.17871e-10 Final line search alpha, max atom move = 1 2.17871e-10 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66695 | 0.66695 | 0.66695 | 0.0 | 87.84 Neigh | 0.0055342 | 0.0055342 | 0.0055342 | 0.0 | 0.73 Comm | 0.020426 | 0.020426 | 0.020426 | 0.0 | 2.69 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.09 Other | | 0.06552 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24868 ave 24868 max 24868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24868 Ave neighs/atom = 214.379 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 : 961355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961355 -515.42071 -515.42071 -59.689239 72.607372 -182.4561 -69.218987 -515.42071 0 961400 -515.42089 -515.42089 0.72329823 0.2882189 0.78411986 1.0975559 -515.42089 0 961500 -515.42089 -515.42089 0.43914467 1.4192046 0.10648161 -0.20825225 -515.42089 0 961600 -515.42089 -515.42089 0.60105108 1.4313648 1.2452227 -0.87343421 -515.42089 0 961700 -515.42089 -515.42089 0.27770717 0.11544418 0.88734195 -0.1696646 -515.42089 0 961773 -515.42089 -515.42089 -0.0023019546 -0.012973933 0.0015734882 0.0044945812 -515.42089 0 Loop time of 0.646006 on 1 procs for 418 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.420708731 -515.420888551 -515.420888551 Force two-norm initial, final = 0.179528 1.90054e-05 Force max component initial, final = 0.144185 1.02517e-05 Final line search alpha, max atom move = 1 1.02517e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54267 | 0.54267 | 0.54267 | 0.0 | 84.00 Neigh | 0.0042748 | 0.0042748 | 0.0042748 | 0.0 | 0.66 Comm | 0.014966 | 0.014966 | 0.014966 | 0.0 | 2.32 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.09 Other | | 0.08343 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24888 ave 24888 max 24888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24888 Ave neighs/atom = 214.552 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 : 961773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961773 -515.47388 -515.47388 -91.988752 155.81143 -252.71589 -179.0618 -515.47388 0 961800 -515.47424 -515.47424 -2.2810985 -39.872889 35.546239 -2.5166459 -515.47424 0 961900 -515.47425 -515.47425 -1.9729593 -0.52682885 -5.7578445 0.36579538 -515.47425 0 962000 -515.47425 -515.47425 -1.0732401 -0.65244608 -2.4977721 -0.069502245 -515.47425 0 962100 -515.47426 -515.47426 0.52809893 0.076796636 0.24384711 1.263653 -515.47426 0 962200 -515.47426 -515.47426 0.0044497696 0.0088307053 0.010351815 -0.0058332118 -515.47426 0 962300 -515.47426 -515.47426 3.1413187e-05 -7.0622838e-05 7.5503507e-05 8.935889e-05 -515.47426 0 962400 -515.47426 -515.47426 1.5548072e-05 2.4982468e-05 5.0152888e-06 1.6646458e-05 -515.47426 0 962437 -515.47426 -515.47426 -4.1919378e-08 4.1335968e-07 -1.6480853e-07 -3.7430928e-07 -515.47426 0 Loop time of 0.944869 on 1 procs for 664 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 = -515.47388342 -515.474255369 -515.474255369 Force two-norm initial, final = 0.290341 4.67957e-10 Force max component initial, final = 0.199696 3.26586e-10 Final line search alpha, max atom move = 1 3.26586e-10 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82614 | 0.82614 | 0.82614 | 0.0 | 87.43 Neigh | 0.0070975 | 0.0070975 | 0.0070975 | 0.0 | 0.75 Comm | 0.022706 | 0.022706 | 0.022706 | 0.0 | 2.40 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.08 Other | | 0.08799 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24882 ave 24882 max 24882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24882 Ave neighs/atom = 214.5 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 : 962437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962437 -515.53924 -515.53924 -103.8219 264.20212 -315.08059 -260.58723 -515.53924 0 962500 -515.53977 -515.53977 0.4730327 -5.9075797 7.6288834 -0.30220559 -515.53977 0 962600 -515.53978 -515.53978 2.6082774 3.4238242 2.970585 1.4304229 -515.53978 0 962700 -515.53978 -515.53978 -0.3616323 -0.4564177 -1.1418227 0.51334351 -515.53978 0 962800 -515.53978 -515.53978 0.13462369 0.03507082 -0.86718717 1.2359874 -515.53978 0 962900 -515.53978 -515.53978 -0.007544198 -0.0090221305 0.0034905458 -0.017101009 -515.53978 0 963000 -515.53978 -515.53978 -3.0238244e-05 -2.097961e-05 -6.8127995e-05 -1.6071268e-06 -515.53978 0 963100 -515.53978 -515.53978 -9.631997e-08 -1.3867353e-07 1.2377424e-07 -2.7406062e-07 -515.53978 0 963194 -515.53978 -515.53978 -1.2040339e-08 -1.985857e-08 -3.359503e-11 -1.6228852e-08 -515.53978 0 Loop time of 1.36339 on 1 procs for 757 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.539243243 -515.539781971 -515.539781971 Force two-norm initial, final = 0.40006 2.42217e-11 Force max component initial, final = 0.248955 1.56874e-11 Final line search alpha, max atom move = 1 1.56874e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2135 | 1.2135 | 1.2135 | 0.0 | 89.01 Neigh | 0.024374 | 0.024374 | 0.024374 | 0.0 | 1.79 Comm | 0.03988 | 0.03988 | 0.03988 | 0.0 | 2.93 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.06 Other | | 0.0846 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24902 ave 24902 max 24902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24902 Ave neighs/atom = 214.672 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963194 -515.61015 -515.61015 -99.96681 371.5764 -366.69576 -304.78107 -515.61015 0 963200 -515.61059 -515.61059 -43.322816 -19.02462 -11.519529 -99.424299 -515.61059 0 963300 -515.61076 -515.61076 11.123641 3.5468087 15.44504 14.379073 -515.61076 0 963400 -515.61076 -515.61076 0.0090604266 0.057393502 0.07307775 -0.10328997 -515.61076 0 963500 -515.61076 -515.61076 0.0022486438 0.0031032463 0.022797411 -0.019154726 -515.61076 0 963600 -515.61076 -515.61076 6.5248753e-05 -0.00070212783 0.00036413012 0.00053374397 -515.61076 0 963686 -515.61076 -515.61076 -1.8006014e-07 -1.7525546e-07 -6.0783758e-08 -3.041412e-07 -515.61076 0 Loop time of 0.64153 on 1 procs for 492 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 = -515.610150107 -515.610760271 -515.610760271 Force two-norm initial, final = 0.490565 3.16273e-10 Force max component initial, final = 0.293566 2.40296e-10 Final line search alpha, max atom move = 1 2.40296e-10 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53955 | 0.53955 | 0.53955 | 0.0 | 84.10 Neigh | 0.02816 | 0.02816 | 0.02816 | 0.0 | 4.39 Comm | 0.018939 | 0.018939 | 0.018939 | 0.0 | 2.95 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.09 Other | | 0.05414 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24914 ave 24914 max 24914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24914 Ave neighs/atom = 214.776 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963686 -515.67826 -515.67826 -82.515076 460.09611 -403.76751 -303.87383 -515.67826 0 963700 -515.67875 -515.67875 93.725707 113.67966 81.697405 85.800054 -515.67875 0 963800 -515.67881 -515.67881 5.4151969 8.9492536 6.59436 0.70197699 -515.67881 0 963900 -515.67881 -515.67881 0.88907552 -1.1813318 2.094308 1.7542504 -515.67881 0 964000 -515.67881 -515.67881 0.16199973 -0.47339856 0.56539174 0.39400602 -515.67881 0 964100 -515.67881 -515.67881 0.20946726 0.1875872 0.051713505 0.38910109 -515.67881 0 964200 -515.67881 -515.67881 -1.1337071e-05 3.1866236e-06 8.7154801e-05 -0.00012435264 -515.67881 0 964300 -515.67881 -515.67881 2.2582091e-06 -1.7149973e-05 3.9255529e-06 1.9999047e-05 -515.67881 0 964390 -515.67881 -515.67881 -5.323024e-09 -9.0341752e-08 9.0777569e-09 6.5294923e-08 -515.67881 0 Loop time of 1.01813 on 1 procs for 704 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.678261463 -515.678813382 -515.678813382 Force two-norm initial, final = 0.549328 8.87199e-11 Force max component initial, final = 0.363466 7.13456e-11 Final line search alpha, max atom move = 1 7.13456e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83009 | 0.83009 | 0.83009 | 0.0 | 81.53 Neigh | 0.070745 | 0.070745 | 0.070745 | 0.0 | 6.95 Comm | 0.025878 | 0.025878 | 0.025878 | 0.0 | 2.54 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.07 Other | | 0.09052 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24922 ave 24922 max 24922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24922 Ave neighs/atom = 214.845 Neighbor list builds = 77 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964390 -515.73412 -515.73412 -53.919329 515.47821 -422.59566 -254.64054 -515.73412 0 964400 -515.73443 -515.73443 43.042225 -57.222709 174.82579 11.523597 -515.73443 0 964500 -515.7345 -515.7345 0.024267349 4.5274948 -1.6689857 -2.7857071 -515.7345 0 964600 -515.7345 -515.7345 0.62175144 0.24097618 1.0030071 0.62127107 -515.7345 0 964700 -515.7345 -515.7345 0.15028698 0.1587845 0.12181566 0.17026079 -515.7345 0 964800 -515.7345 -515.7345 -0.0061261411 -0.027307227 0.0096263574 -0.00069755319 -515.7345 0 964885 -515.7345 -515.7345 2.5106823e-05 -0.00029911264 0.00025228427 0.00012214884 -515.7345 0 Loop time of 0.628988 on 1 procs for 495 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 = -515.734115131 -515.734501004 -515.734501004 Force two-norm initial, final = 0.569013 3.29413e-07 Force max component initial, final = 0.407183 2.36197e-07 Final line search alpha, max atom move = 1 2.36197e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5447 | 0.5447 | 0.5447 | 0.0 | 86.60 Neigh | 0.016031 | 0.016031 | 0.016031 | 0.0 | 2.55 Comm | 0.016904 | 0.016904 | 0.016904 | 0.0 | 2.69 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.08 Other | | 0.05074 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 964885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964885 -515.76804 -515.76804 -17.987641 525.89409 -420.46746 -159.38955 -515.76804 0 964900 -515.76822 -515.76822 16.141233 14.18785 16.380006 17.855843 -515.76822 0 965000 -515.76823 -515.76823 -2.9176655 2.4074407 -11.112631 -0.047805987 -515.76823 0 965100 -515.76823 -515.76823 1.1309912 0.016192743 2.1450883 1.2316925 -515.76823 0 965200 -515.76823 -515.76823 -0.75782905 0.45386103 -1.1043401 -1.6230081 -515.76823 0 965300 -515.76823 -515.76823 0.056557841 0.071613968 0.06562097 0.032438584 -515.76823 0 965338 -515.76823 -515.76823 0.0079534906 0.0081580319 0.0094309396 0.0062715002 -515.76823 0 Loop time of 0.576691 on 1 procs for 453 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 = -515.768043685 -515.768234964 -515.768234964 Force two-norm initial, final = 0.548243 1.1642e-05 Force max component initial, final = 0.415386 7.45059e-06 Final line search alpha, max atom move = 1 7.45059e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49257 | 0.49257 | 0.49257 | 0.0 | 85.41 Neigh | 0.018318 | 0.018318 | 0.018318 | 0.0 | 3.18 Comm | 0.01691 | 0.01691 | 0.01691 | 0.0 | 2.93 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.10 Other | | 0.04822 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 965338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965338 -515.77129 -515.77129 21.37769 485.55724 -396.32184 -25.102324 -515.77129 0 965400 -515.77137 -515.77137 -0.24580212 3.4478108 -1.4852449 -2.6999723 -515.77137 0 965500 -515.77137 -515.77137 0.19919835 0.9002078 -1.5896939 1.2870811 -515.77137 0 965600 -515.77137 -515.77137 -0.13316731 -0.2859131 0.00093436974 -0.1145232 -515.77137 0 965700 -515.77137 -515.77137 -0.12538557 -0.13989352 -0.19239254 -0.043870641 -515.77137 0 965800 -515.77137 -515.77137 0.00070290823 -0.0025552336 0.0038475041 0.00081645425 -515.77137 0 965900 -515.77137 -515.77137 7.5582354e-05 0.00010270186 0.00016065775 -3.6612541e-05 -515.77137 0 965945 -515.77137 -515.77137 -2.476077e-05 -1.7560113e-06 -4.8332083e-05 -2.4194217e-05 -515.77137 0 Loop time of 0.77679 on 1 procs for 607 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 = -515.771287966 -515.771373176 -515.771373176 Force two-norm initial, final = 0.495655 4.60112e-08 Force max component initial, final = 0.383515 3.81831e-08 Final line search alpha, max atom move = 1 3.81831e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67158 | 0.67158 | 0.67158 | 0.0 | 86.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037204 | 0.037204 | 0.037204 | 0.0 | 4.79 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.09 Other | | 0.06721 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965945 -515.73714 -515.73714 61.259365 396.92032 -351.18325 138.04102 -515.73714 0 966000 -515.73733 -515.73733 2.9141462 4.2356296 2.7476583 1.7591508 -515.73733 0 966100 -515.73733 -515.73733 0.66335749 -0.6279733 1.9559948 0.66205098 -515.73733 0 966200 -515.73733 -515.73733 -0.60926585 -1.2254963 -0.47392007 -0.12838119 -515.73733 0 966300 -515.73733 -515.73733 0.22369551 0.16033342 1.3117701 -0.80101698 -515.73733 0 966400 -515.73733 -515.73733 -0.0079705974 -0.01357999 -0.0025116245 -0.0078201776 -515.73733 0 966500 -515.73733 -515.73733 -0.0046014956 -0.0045320313 -0.0058298963 -0.0034425592 -515.73733 0 966600 -515.73733 -515.73733 -9.9094864e-06 -1.4723082e-05 -1.0632271e-05 -4.3731061e-06 -515.73733 0 966700 -515.73733 -515.73733 -1.7530832e-08 2.3368447e-09 -4.2521372e-08 -1.240797e-08 -515.73733 0 966735 -515.73733 -515.73733 -7.1749698e-09 -3.2543699e-09 -8.6019588e-10 -1.7410344e-08 -515.73733 0 Loop time of 0.959291 on 1 procs for 790 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.737135704 -515.737328483 -515.737328483 Force two-norm initial, final = 0.436694 2.23914e-11 Force max component initial, final = 0.313509 1.37515e-11 Final line search alpha, max atom move = 1 1.37515e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8322 | 0.8322 | 0.8322 | 0.0 | 86.75 Neigh | 0.014621 | 0.014621 | 0.014621 | 0.0 | 1.52 Comm | 0.027491 | 0.027491 | 0.027491 | 0.0 | 2.87 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.10 Other | | 0.08383 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24936 ave 24936 max 24936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24936 Ave neighs/atom = 214.966 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 : 966735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966735 -515.6619 -515.6619 100.5046 271.11444 -288.14169 318.54105 -515.6619 0 966800 -515.66251 -515.66251 12.484941 14.819017 21.557529 1.078279 -515.66251 0 966900 -515.66252 -515.66252 1.5002889 0.062038822 3.0101415 1.4286864 -515.66252 0 967000 -515.66252 -515.66252 -0.56966901 -1.6702508 -0.37464647 0.33589023 -515.66252 0 967100 -515.66252 -515.66252 -0.073972132 -0.14588823 -0.25538296 0.17935479 -515.66252 0 967200 -515.66252 -515.66252 0.019278115 0.018679569 0.02059031 0.018564466 -515.66252 0 967300 -515.66252 -515.66252 0.00038827319 0.0005361394 0.0011363287 -0.00050764855 -515.66252 0 967356 -515.66252 -515.66252 6.1370949e-05 -0.00010880074 -0.0011498716 0.0014427851 -515.66252 0 Loop time of 0.801629 on 1 procs for 621 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 = -515.661900994 -515.662517151 -515.662517151 Force two-norm initial, final = 0.417983 1.7137e-06 Force max component initial, final = 0.251613 1.1396e-06 Final line search alpha, max atom move = 1 1.1396e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6832 | 0.6832 | 0.6832 | 0.0 | 85.23 Neigh | 0.024312 | 0.024312 | 0.024312 | 0.0 | 3.03 Comm | 0.023202 | 0.023202 | 0.023202 | 0.0 | 2.89 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.09 Other | | 0.07002 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24910 ave 24910 max 24910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24910 Ave neighs/atom = 214.741 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967356 -515.54559 -515.54559 139.59421 126.05785 -212.65627 505.38106 -515.54559 0 967400 -515.54693 -515.54693 19.32012 -6.3003613 65.27103 -1.0103075 -515.54693 0 967500 -515.547 -515.547 -2.7669459 -3.8136596 -5.5116247 1.0244467 -515.547 0 967600 -515.547 -515.547 -0.2245122 -0.35344711 -0.53271339 0.21262388 -515.547 0 967700 -515.547 -515.547 -0.09892977 -0.33867004 0.18600266 -0.14412193 -515.547 0 967778 -515.547 -515.547 -0.0043316154 -0.0015191587 -0.0036098067 -0.0078658808 -515.547 0 Loop time of 0.559019 on 1 procs for 422 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.54559044 -515.547000837 -515.547000837 Force two-norm initial, final = 0.478078 1.28065e-05 Force max component initial, final = 0.399232 6.21329e-06 Final line search alpha, max atom move = 1 6.21329e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45772 | 0.45772 | 0.45772 | 0.0 | 81.88 Neigh | 0.037224 | 0.037224 | 0.037224 | 0.0 | 6.66 Comm | 0.016952 | 0.016952 | 0.016952 | 0.0 | 3.03 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.09 Other | | 0.04654 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24872 ave 24872 max 24872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24872 Ave neighs/atom = 214.414 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967778 -515.39219 -515.39219 179.34624 -17.484007 -133.91261 689.43533 -515.39219 0 967800 -515.39451 -515.39451 56.932402 31.891424 75.307975 63.597806 -515.39451 0 967900 -515.39475 -515.39475 13.004268 13.121696 25.781082 0.110025 -515.39475 0 968000 -515.39476 -515.39476 -0.79636176 0.11466319 -1.6305655 -0.87318302 -515.39476 0 968100 -515.39476 -515.39476 -0.021837285 -0.1097593 0.068179656 -0.023932212 -515.39476 0 968200 -515.39476 -515.39476 -0.00090423407 -0.00062570013 -0.0015140096 -0.00057299244 -515.39476 0 968203 -515.39476 -515.39476 0.00047836687 -0.0085296926 0.00079950842 0.0091652848 -515.39476 0 Loop time of 0.548284 on 1 procs for 425 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.39218848 -515.394758476 -515.394758476 Force two-norm initial, final = 0.601805 9.96825e-06 Force max component initial, final = 0.544704 7.24052e-06 Final line search alpha, max atom move = 1 7.24052e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45813 | 0.45813 | 0.45813 | 0.0 | 83.56 Neigh | 0.026683 | 0.026683 | 0.026683 | 0.0 | 4.87 Comm | 0.016555 | 0.016555 | 0.016555 | 0.0 | 3.02 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.04 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.08 Other | | 0.04624 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 214.207 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968203 -515.20951 -515.20951 224.19048 -134.55601 -58.660032 865.7875 -515.20951 0 968300 -515.21355 -515.21355 -0.38938266 -1.6708663 6.514876 -6.0121577 -515.21355 0 968400 -515.21355 -515.21355 1.7124738 -1.1695401 3.5448515 2.76211 -515.21355 0 968500 -515.21356 -515.21356 1.1486556 1.7575051 0.3511661 1.3372958 -515.21356 0 968600 -515.21356 -515.21356 -0.086161088 -0.088235313 -0.22305934 0.052811384 -515.21356 0 968700 -515.21356 -515.21356 -0.097091669 -0.18806908 0.079832487 -0.18303842 -515.21356 0 968741 -515.21356 -515.21356 0.030196175 0.019531657 0.039522282 0.031534587 -515.21356 0 Loop time of 0.719855 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.209514924 -515.21355555 -515.21355555 Force two-norm initial, final = 0.74934 4.3659e-05 Force max component initial, final = 0.68417 3.12386e-05 Final line search alpha, max atom move = 1 3.12386e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60314 | 0.60314 | 0.60314 | 0.0 | 83.79 Neigh | 0.033018 | 0.033018 | 0.033018 | 0.0 | 4.59 Comm | 0.02118 | 0.02118 | 0.02118 | 0.0 | 2.94 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.09 Other | | 0.06172 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24831 ave 24831 max 24831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24831 Ave neighs/atom = 214.06 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968741 -515.00858 -515.00858 276.28852 -204.24636 8.3494341 1024.7625 -515.00858 0 968800 -515.0141 -515.0141 -13.07849 -3.6113169 -25.550606 -10.073546 -515.0141 0 968900 -515.01427 -515.01427 3.6985827 5.3145375 3.3080182 2.4731924 -515.01427 0 969000 -515.01427 -515.01427 -1.6793812 -1.5379063 -6.3943011 2.894064 -515.01427 0 969100 -515.01427 -515.01427 -0.41899285 2.4852489 -5.7608548 2.0186273 -515.01427 0 969200 -515.01427 -515.01427 0.067319403 0.038291313 0.22547041 -0.061803511 -515.01427 0 969300 -515.01427 -515.01427 0.0035612479 0.0031431823 -0.001989484 0.0095300453 -515.01427 0 969400 -515.01427 -515.01427 0.0013092908 0.0051357312 -0.0012990475 9.1188712e-05 -515.01427 0 969500 -515.01427 -515.01427 1.3533618e-07 -5.8782206e-06 4.0284382e-06 2.2557909e-06 -515.01427 0 969600 -515.01427 -515.01427 1.7293882e-08 4.7973827e-08 -2.7786221e-08 3.1694039e-08 -515.01427 0 969656 -515.01427 -515.01427 1.201504e-08 2.7071806e-08 3.4879789e-08 -2.5906475e-08 -515.01427 0 Loop time of 1.12836 on 1 procs for 915 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.008576775 -515.014269417 -515.014269417 Force two-norm initial, final = 0.886969 4.23794e-11 Force max component initial, final = 0.81002 2.75781e-11 Final line search alpha, max atom move = 1 2.75781e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94388 | 0.94388 | 0.94388 | 0.0 | 83.65 Neigh | 0.054956 | 0.054956 | 0.054956 | 0.0 | 4.87 Comm | 0.033828 | 0.033828 | 0.033828 | 0.0 | 3.00 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.10 Other | | 0.09436 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24803 ave 24803 max 24803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24803 Ave neighs/atom = 213.819 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969656 -514.8024 -514.8024 334.53622 -214.25885 62.661639 1155.2059 -514.8024 0 969700 -514.80928 -514.80928 82.9522 104.79158 35.656726 108.40829 -514.80928 0 969800 -514.80972 -514.80972 0.5390561 -10.583706 5.5158145 6.6850601 -514.80972 0 969900 -514.80973 -514.80973 1.7430766 -3.9280398 6.2212121 2.9360576 -514.80973 0 970000 -514.80974 -514.80974 -3.3074228 -2.738812 -3.5363669 -3.6470894 -514.80974 0 970100 -514.80974 -514.80974 -0.035917338 -0.028300623 -0.034644365 -0.044807027 -514.80974 0 970200 -514.80974 -514.80974 -0.0026982027 -0.0026273199 0.0012310595 -0.0066983478 -514.80974 0 970300 -514.80974 -514.80974 -0.00048610139 -0.00071346596 -0.00042394598 -0.00032089223 -514.80974 0 970400 -514.80974 -514.80974 -6.6505883e-07 -3.2890325e-06 -6.7424669e-06 8.0363228e-06 -514.80974 0 970497 -514.80974 -514.80974 2.3252474e-08 2.7437585e-08 2.0376869e-08 2.1942967e-08 -514.80974 0 Loop time of 1.08749 on 1 procs for 841 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.802401531 -514.809736096 -514.809736096 Force two-norm initial, final = 0.994205 3.34718e-11 Force max component initial, final = 0.913469 2.17109e-11 Final line search alpha, max atom move = 1 2.17109e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89511 | 0.89511 | 0.89511 | 0.0 | 82.31 Neigh | 0.068153 | 0.068153 | 0.068153 | 0.0 | 6.27 Comm | 0.033311 | 0.033311 | 0.033311 | 0.0 | 3.06 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.03 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.09 Other | | 0.08969 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24776 ave 24776 max 24776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24776 Ave neighs/atom = 213.586 Neighbor list builds = 119 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970497 -514.86463 -514.86463 -133.28097 -50.670203 72.44399 -421.61669 -514.86463 0 970500 -514.86473 -514.86473 130.29793 172.09679 -286.58024 505.37723 -514.86473 0 970600 -514.86533 -514.86533 -4.7558042 -2.5532048 1.133928 -12.848136 -514.86533 0 970700 -514.86534 -514.86534 -2.0065721 -6.4355316 3.7607436 -3.3449281 -514.86534 0 970800 -514.86534 -514.86534 -0.89429381 -2.1434515 0.59232933 -1.1317593 -514.86534 0 970900 -514.86534 -514.86534 -0.15738365 0.2630142 -0.12389746 -0.6112677 -514.86534 0 971000 -514.86534 -514.86534 -0.0092708813 0.042449623 0.040724722 -0.11098699 -514.86534 0 971049 -514.86534 -514.86534 0.0095324882 0.027300127 -0.027399544 0.028696882 -514.86534 0 Loop time of 0.719875 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 = -514.864628867 -514.865336105 -514.865336105 Force two-norm initial, final = 0.354049 4.02605e-05 Force max component initial, final = 0.333553 2.27035e-05 Final line search alpha, max atom move = 1 2.27035e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61017 | 0.61017 | 0.61017 | 0.0 | 84.76 Neigh | 0.026541 | 0.026541 | 0.026541 | 0.0 | 3.69 Comm | 0.020746 | 0.020746 | 0.020746 | 0.0 | 2.88 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.09 Other | | 0.06164 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24784 ave 24784 max 24784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24784 Ave neighs/atom = 213.655 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971049 -514.66441 -514.66441 356.67186 -201.14325 92.860551 1178.2983 -514.66441 0 971100 -514.67169 -514.67169 -55.40567 -124.45859 30.031729 -71.790144 -514.67169 0 971200 -514.67208 -514.67208 -2.3078116 -2.3286891 -2.096516 -2.4982298 -514.67208 0 971300 -514.67208 -514.67208 -0.60745996 -0.53040567 -1.4729533 0.18097914 -514.67208 0 971400 -514.67208 -514.67208 -0.19813628 -0.23668615 -0.17642405 -0.18129865 -514.67208 0 971500 -514.67208 -514.67208 -0.098529051 -0.13248801 -0.12741689 -0.035682248 -514.67208 0 971600 -514.67208 -514.67208 -0.13015792 -0.1903749 -0.15661497 -0.043483887 -514.67208 0 971700 -514.67208 -514.67208 0.0005704198 -0.0064472674 -0.0094064787 0.017565006 -514.67208 0 971800 -514.67208 -514.67208 -0.00016354389 7.0551772e-05 0.00016517131 -0.00072635475 -514.67208 0 971900 -514.67208 -514.67208 -1.8273416e-08 1.3159877e-07 5.1209e-08 -2.3762802e-07 -514.67208 0 971902 -514.67208 -514.67208 -4.0477586e-08 -4.9189655e-08 -4.4306695e-08 -2.7936407e-08 -514.67208 0 Loop time of 1.07328 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 = -514.664409309 -514.672080175 -514.672080175 Force two-norm initial, final = 1.0092 6.86301e-11 Force max component initial, final = 0.932028 3.89365e-11 Final line search alpha, max atom move = 1 3.89365e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90983 | 0.90983 | 0.90983 | 0.0 | 84.77 Neigh | 0.039607 | 0.039607 | 0.039607 | 0.0 | 3.69 Comm | 0.031434 | 0.031434 | 0.031434 | 0.0 | 2.93 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.02 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.09 Other | | 0.0912 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24772 ave 24772 max 24772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24772 Ave neighs/atom = 213.552 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971902 -514.48762 -514.48762 406.83416 -106.59988 117.02347 1210.0789 -514.48762 0 972000 -514.49594 -514.49594 -26.494671 29.325821 8.1350098 -116.94484 -514.49594 0 972100 -514.49599 -514.49599 0.11201054 0.2269398 -0.44773945 0.55683128 -514.49599 0 972200 -514.49599 -514.49599 -0.17752194 -0.35724232 0.063836828 -0.23916034 -514.49599 0 972300 -514.49599 -514.49599 -0.029494207 -0.021577181 -0.027753544 -0.039151898 -514.49599 0 972400 -514.49599 -514.49599 -1.8017361e-05 4.5339261e-05 -0.00010405075 4.6594052e-06 -514.49599 0 972500 -514.49599 -514.49599 -2.618469e-07 -5.0477275e-07 2.973473e-07 -5.7811524e-07 -514.49599 0 972585 -514.49599 -514.49599 2.6553245e-08 -3.2354323e-08 -2.4768597e-11 1.1203883e-07 -514.49599 0 Loop time of 0.938769 on 1 procs for 683 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.487617608 -514.495990654 -514.495990654 Force two-norm initial, final = 1.02429 9.29958e-11 Force max component initial, final = 0.957697 8.86732e-11 Final line search alpha, max atom move = 1 8.86732e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77621 | 0.77621 | 0.77621 | 0.0 | 82.68 Neigh | 0.05327 | 0.05327 | 0.05327 | 0.0 | 5.67 Comm | 0.028364 | 0.028364 | 0.028364 | 0.0 | 3.02 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.09 Other | | 0.07989 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24780 ave 24780 max 24780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24780 Ave neighs/atom = 213.621 Neighbor list builds = 95 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972585 -514.33808 -514.33808 431.85241 4.3549386 123.57616 1167.6261 -514.33808 0 972600 -514.34392 -514.34392 10.137584 39.584553 21.285287 -30.457088 -514.34392 0 972700 -514.34621 -514.34621 16.688439 23.783853 -2.1179533 28.399418 -514.34621 0 972800 -514.34625 -514.34625 0.060568764 1.5829976 -0.35934709 -1.0419442 -514.34625 0 972900 -514.34625 -514.34625 -0.14545306 0.024810174 0.19890835 -0.66007769 -514.34625 0 973000 -514.34625 -514.34625 0.0012572991 0.0013498373 0.0013491621 0.0010728978 -514.34625 0 973068 -514.34625 -514.34625 1.8233141e-05 1.4488013e-05 2.2737321e-05 1.7474088e-05 -514.34625 0 Loop time of 0.648079 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.338082149 -514.346251014 -514.346251014 Force two-norm initial, final = 0.98272 3.96661e-08 Force max component initial, final = 0.924717 1.8019e-08 Final line search alpha, max atom move = 1 1.8019e-08 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5236 | 0.5236 | 0.5236 | 0.0 | 80.79 Neigh | 0.051936 | 0.051936 | 0.051936 | 0.0 | 8.01 Comm | 0.019699 | 0.019699 | 0.019699 | 0.0 | 3.04 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.08 Other | | 0.05222 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24776 ave 24776 max 24776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24776 Ave neighs/atom = 213.586 Neighbor list builds = 87 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973068 -514.22088 -514.22088 420.22781 100.9623 111.35832 1048.3628 -514.22088 0 973100 -514.22703 -514.22703 -27.639156 -12.861607 -18.017806 -52.038054 -514.22703 0 973200 -514.22781 -514.22781 5.3597785 6.2536373 2.9715997 6.8540985 -514.22781 0 973300 -514.22782 -514.22782 -2.083829 -1.7288391 -2.2299548 -2.2926932 -514.22782 0 973400 -514.22782 -514.22782 0.021284908 0.089307606 0.086638157 -0.11209104 -514.22782 0 973500 -514.22782 -514.22782 6.0662873e-05 -0.0018824962 -0.0019487509 0.0040132357 -514.22782 0 973600 -514.22782 -514.22782 6.9627915e-05 0.00044139337 -1.3444907e-05 -0.00021906472 -514.22782 0 973614 -514.22782 -514.22782 -1.6505407e-06 0.00036430546 -0.00061320798 0.0002439509 -514.22782 0 Loop time of 0.752052 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.220882742 -514.227821175 -514.227821175 Force two-norm initial, final = 0.883883 5.99327e-07 Force max component initial, final = 0.830885 4.86341e-07 Final line search alpha, max atom move = 1 4.86341e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60672 | 0.60672 | 0.60672 | 0.0 | 80.68 Neigh | 0.060022 | 0.060022 | 0.060022 | 0.0 | 7.98 Comm | 0.023368 | 0.023368 | 0.023368 | 0.0 | 3.11 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.09 Other | | 0.06109 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24764 ave 24764 max 24764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24764 Ave neighs/atom = 213.483 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973614 -514.13652 -514.13652 371.56617 164.57657 87.027099 863.09483 -514.13652 0 973700 -514.14138 -514.14138 1.3922222 -0.31653824 7.0669053 -2.5737004 -514.14138 0 973800 -514.14147 -514.14147 -1.638169 -1.9314585 -1.3835684 -1.5994802 -514.14147 0 973900 -514.14147 -514.14147 0.1223732 -0.0092347627 -0.31236264 0.68871701 -514.14147 0 974000 -514.14147 -514.14147 -1.0260468 -1.1166014 -1.1610233 -0.8005157 -514.14147 0 974100 -514.14147 -514.14147 -0.011899128 -0.0088713308 0.019558129 -0.046384181 -514.14147 0 974200 -514.14147 -514.14147 -0.085534138 -0.025845868 -0.12710876 -0.10364778 -514.14147 0 974291 -514.14147 -514.14147 0.017752686 0.024940379 0.0092923839 0.019025295 -514.14147 0 Loop time of 0.915327 on 1 procs for 677 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.136517704 -514.141468583 -514.141468583 Force two-norm initial, final = 0.73472 3.44564e-05 Force max component initial, final = 0.684568 1.97935e-05 Final line search alpha, max atom move = 1 1.97935e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75974 | 0.75974 | 0.75974 | 0.0 | 83.00 Neigh | 0.052565 | 0.052565 | 0.052565 | 0.0 | 5.74 Comm | 0.026751 | 0.026751 | 0.026751 | 0.0 | 2.92 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.08 Other | | 0.07537 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24752 ave 24752 max 24752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24752 Ave neighs/atom = 213.379 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974291 -514.0824 -514.0824 288.11786 178.55418 58.01197 627.78743 -514.0824 0 974300 -514.08397 -514.08397 -84.508283 -189.14406 -43.138095 -21.242697 -514.08397 0 974400 -514.08513 -514.08513 -26.892365 -12.151231 -18.782422 -49.743441 -514.08513 0 974500 -514.08514 -514.08514 -3.769505 -2.6105968 -1.8619116 -6.8360066 -514.08514 0 974600 -514.08514 -514.08514 0.9782405 2.4432065 -0.12513076 0.61664569 -514.08514 0 974700 -514.08514 -514.08514 0.033122417 0.36067206 -1.0207777 0.75947291 -514.08514 0 974800 -514.08514 -514.08514 0.0032607795 -0.0022194098 -0.0029211301 0.014922878 -514.08514 0 974900 -514.08514 -514.08514 0.008735638 0.0090090353 0.006792832 0.010405047 -514.08514 0 975000 -514.08514 -514.08514 -1.4451933e-06 0.00017261897 -7.4939283e-05 -0.00010201527 -514.08514 0 975089 -514.08514 -514.08514 1.6344041e-08 6.4080415e-08 -3.6910655e-08 2.1862362e-08 -514.08514 0 Loop time of 1.0666 on 1 procs for 798 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.082398674 -514.085143993 -514.085143993 Force two-norm initial, final = 0.543678 1.54424e-10 Force max component initial, final = 0.498274 5.08832e-11 Final line search alpha, max atom move = 1 5.08832e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89273 | 0.89273 | 0.89273 | 0.0 | 83.70 Neigh | 0.052578 | 0.052578 | 0.052578 | 0.0 | 4.93 Comm | 0.030952 | 0.030952 | 0.030952 | 0.0 | 2.90 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.09 Other | | 0.0892 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24740 ave 24740 max 24740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24740 Ave neighs/atom = 213.276 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975089 -514.05487 -514.05487 171.08146 129.88953 25.913444 357.44142 -514.05487 0 975100 -514.05539 -514.05539 28.980347 24.261087 23.317236 39.36272 -514.05539 0 975200 -514.05579 -514.05579 8.349545 2.1737279 22.739463 0.13544374 -514.05579 0 975300 -514.0558 -514.0558 1.5474806 -0.4956842 1.0354438 4.1026823 -514.0558 0 975400 -514.0558 -514.0558 0.3352929 1.2816829 -0.58183339 0.30602922 -514.0558 0 975500 -514.0558 -514.0558 0.23558817 0.28259481 0.27087261 0.1532971 -514.0558 0 975600 -514.0558 -514.0558 0.11144152 0.083552061 0.11789326 0.13287923 -514.0558 0 975700 -514.0558 -514.0558 0.00043378032 -0.00030471687 0.001362227 0.00024383085 -514.0558 0 975731 -514.0558 -514.0558 -0.001160806 -0.0010139338 -0.0010314635 -0.0014370208 -514.0558 0 Loop time of 0.834893 on 1 procs for 642 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.05486524 -514.055802692 -514.055802692 Force two-norm initial, final = 0.315675 1.74196e-06 Force max component initial, final = 0.283853 1.14124e-06 Final line search alpha, max atom move = 1 1.14124e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69447 | 0.69447 | 0.69447 | 0.0 | 83.18 Neigh | 0.048786 | 0.048786 | 0.048786 | 0.0 | 5.84 Comm | 0.023987 | 0.023987 | 0.023987 | 0.0 | 2.87 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.08 Other | | 0.06686 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24733 ave 24733 max 24733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24733 Ave neighs/atom = 213.216 Neighbor list builds = 88 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975731 -514.05098 -514.05098 33.960627 36.589226 -6.1743543 71.467009 -514.05098 0 975800 -514.05105 -514.05105 -0.68317313 -0.96882692 0.31956457 -1.400257 -514.05105 0 975900 -514.05105 -514.05105 1.0727539 -0.66257316 2.2935542 1.5872807 -514.05105 0 976000 -514.05105 -514.05105 1.073984 2.1963641 0.0018516826 1.0237363 -514.05105 0 976100 -514.05105 -514.05105 -0.55587464 -0.1322091 -6.5884993 5.0530845 -514.05105 0 976200 -514.05105 -514.05105 2.0489892 2.413115 2.4007394 1.3331133 -514.05105 0 976300 -514.05105 -514.05105 0.026152045 -0.034704981 0.16001315 -0.04685203 -514.05105 0 976400 -514.05105 -514.05105 0.17277978 0.12614206 0.30528535 0.086911931 -514.05105 0 976500 -514.05105 -514.05105 -0.044028081 -0.068800938 -0.020165083 -0.043118223 -514.05105 0 976565 -514.05105 -514.05105 0.0026246188 0.0046288971 0.005074915 -0.0018299557 -514.05105 0 Loop time of 1.07763 on 1 procs for 834 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.050976987 -514.051051915 -514.051051915 Force two-norm initial, final = 0.0686518 5.65704e-06 Force max component initial, final = 0.0567718 4.03168e-06 Final line search alpha, max atom move = 1 4.03168e-06 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94029 | 0.94029 | 0.94029 | 0.0 | 87.25 Neigh | 0.013674 | 0.013674 | 0.013674 | 0.0 | 1.27 Comm | 0.029425 | 0.029425 | 0.029425 | 0.0 | 2.73 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.08 Other | | 0.09319 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24709 ave 24709 max 24709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24709 Ave neighs/atom = 213.009 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976565 -514.06994 -514.06994 -106.68731 -69.058487 -37.444434 -213.55902 -514.06994 0 976600 -514.07028 -514.07028 -15.090459 37.979641 -55.389941 -27.861077 -514.07028 0 976700 -514.07034 -514.07034 2.9789957 -3.0924385 4.6473287 7.382097 -514.07034 0 976800 -514.07034 -514.07034 5.9420742 1.7354841 9.3410104 6.7497281 -514.07034 0 976900 -514.07034 -514.07034 -0.47933022 1.537075 -1.2214342 -1.7536315 -514.07034 0 977000 -514.07034 -514.07034 0.39113815 0.34451147 0.6496787 0.17922428 -514.07034 0 977100 -514.07034 -514.07034 -0.10819967 -0.47577008 0.05150486 0.099666215 -514.07034 0 977200 -514.07034 -514.07034 -0.031508189 -0.19092844 0.09412096 0.0022829171 -514.07034 0 977300 -514.07034 -514.07034 -0.015059891 -0.010151154 -0.019712641 -0.015315877 -514.07034 0 977400 -514.07034 -514.07034 -1.0082756e-05 0.00021364999 -0.00011178569 -0.00013211256 -514.07034 0 977500 -514.07034 -514.07034 -2.7526238e-06 -1.003829e-05 5.8719898e-06 -4.0915708e-06 -514.07034 0 977567 -514.07034 -514.07034 -8.0664847e-09 -4.4366517e-07 5.0736638e-07 -8.7900658e-08 -514.07034 0 Loop time of 1.30623 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 = -514.069943184 -514.070342686 -514.070342686 Force two-norm initial, final = 0.190193 1.30581e-09 Force max component initial, final = 0.169657 4.02988e-10 Final line search alpha, max atom move = 1 4.02988e-10 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1318 | 1.1318 | 1.1318 | 0.0 | 86.65 Neigh | 0.024941 | 0.024941 | 0.024941 | 0.0 | 1.91 Comm | 0.036184 | 0.036184 | 0.036184 | 0.0 | 2.77 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.0013068 | 0.0013068 | 0.0013068 | 0.0 | 0.10 Other | | 0.1118 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24715 ave 24715 max 24715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24715 Ave neighs/atom = 213.06 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 : 977567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977567 -514.11336 -514.11336 -235.48572 -153.14317 -68.57801 -484.73597 -514.11336 0 977600 -514.11482 -514.11482 98.637051 106.5113 111.00932 78.390532 -514.11482 0 977700 -514.11512 -514.11512 7.5060353 -29.85189 35.613284 16.756712 -514.11512 0 977800 -514.11516 -514.11516 4.0991956 2.441446 5.6136582 4.2424827 -514.11516 0 977900 -514.11516 -514.11516 0.12257525 0.36180419 -0.2696944 0.27561597 -514.11516 0 978000 -514.11516 -514.11516 0.0001049042 -0.075374168 0.063595469 0.012093412 -514.11516 0 978100 -514.11516 -514.11516 -0.0036499728 0.0074846047 -0.00060148923 -0.017833034 -514.11516 0 978200 -514.11516 -514.11516 0.00012947473 0.00049538395 -0.00015498838 4.8028636e-05 -514.11516 0 978300 -514.11516 -514.11516 -1.2307011e-06 3.2149004e-05 1.8794052e-05 -5.4635159e-05 -514.11516 0 978400 -514.11516 -514.11516 5.3788061e-08 6.331837e-08 3.6782652e-08 6.126316e-08 -514.11516 0 978415 -514.11516 -514.11516 1.6102094e-08 1.8898207e-08 1.7122698e-08 1.2285376e-08 -514.11516 0 Loop time of 1.14686 on 1 procs for 848 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.113364685 -514.115158121 -514.115158121 Force two-norm initial, final = 0.426473 2.66853e-11 Force max component initial, final = 0.38501 1.50048e-11 Final line search alpha, max atom move = 1 1.50048e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94341 | 0.94341 | 0.94341 | 0.0 | 82.26 Neigh | 0.074667 | 0.074667 | 0.074667 | 0.0 | 6.51 Comm | 0.034156 | 0.034156 | 0.034156 | 0.0 | 2.98 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.09 Other | | 0.09334 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24703 ave 24703 max 24703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24703 Ave neighs/atom = 212.957 Neighbor list builds = 130 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978415 -514.18437 -514.18437 -339.5093 -187.45188 -97.364402 -733.71162 -514.18437 0 978500 -514.18817 -514.18817 -45.75643 -88.049746 15.64156 -64.861104 -514.18817 0 978600 -514.18824 -514.18824 -3.3793963 -3.2176217 -4.7826208 -2.1379465 -514.18824 0 978700 -514.18824 -514.18824 -0.30646069 -0.38480407 -0.19304667 -0.34153135 -514.18824 0 978800 -514.18824 -514.18824 0.25627159 0.4161227 -0.8030126 1.1557047 -514.18824 0 978900 -514.18824 -514.18824 -0.0041847684 -0.22942429 0.1437705 0.073099486 -514.18824 0 979000 -514.18824 -514.18824 -0.0009418878 -0.0011730911 -0.0011101119 -0.00054246036 -514.18824 0 979100 -514.18824 -514.18824 -0.00012309327 8.4450047e-05 -0.00046598971 1.2259849e-05 -514.18824 0 979139 -514.18824 -514.18824 2.3061807e-08 5.8701618e-08 1.1428643e-07 -1.0380263e-07 -514.18824 0 Loop time of 0.942741 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 = energy tolerance Energy initial, next-to-last, final = -514.184373817 -514.188239657 -514.188239657 Force two-norm initial, final = 0.635164 5.04006e-09 Force max component initial, final = 0.582513 1.27127e-09 Final line search alpha, max atom move = 1 1.27127e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7996 | 0.7996 | 0.7996 | 0.0 | 84.82 Neigh | 0.035902 | 0.035902 | 0.035902 | 0.0 | 3.81 Comm | 0.02683 | 0.02683 | 0.02683 | 0.0 | 2.85 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.09 Other | | 0.07937 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24723 ave 24723 max 24723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24723 Ave neighs/atom = 213.129 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979139 -514.28626 -514.28626 -420.48298 -173.92805 -122.9631 -964.5578 -514.28626 0 979200 -514.29188 -514.29188 -7.439769 -68.950229 -2.3589288 48.98985 -514.29188 0 979300 -514.29245 -514.29245 -8.8310861 -14.30124 -7.8580773 -4.333941 -514.29245 0 979400 -514.29246 -514.29246 -1.2657515 6.3406831 -9.9382593 -0.19967834 -514.29246 0 979500 -514.29246 -514.29246 0.042281272 -0.10417055 0.13695238 0.094061984 -514.29246 0 979600 -514.29246 -514.29246 0.084105655 -0.27093498 0.17519553 0.34805641 -514.29246 0 979700 -514.29246 -514.29246 0.005664732 -0.0034065978 0.016369968 0.0040308262 -514.29246 0 979800 -514.29246 -514.29246 0.068305153 0.10925472 0.063856508 0.03180423 -514.29246 0 979840 -514.29246 -514.29246 0.01038973 0.020870128 0.012313728 -0.0020146655 -514.29246 0 Loop time of 0.940343 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.286260661 -514.292460237 -514.292460237 Force two-norm initial, final = 0.822077 3.01056e-05 Force max component initial, final = 0.765322 1.65483e-05 Final line search alpha, max atom move = 1 1.65483e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77456 | 0.77456 | 0.77456 | 0.0 | 82.37 Neigh | 0.06044 | 0.06044 | 0.06044 | 0.0 | 6.43 Comm | 0.027679 | 0.027679 | 0.027679 | 0.0 | 2.94 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.09 Other | | 0.07665 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24731 ave 24731 max 24731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24731 Ave neighs/atom = 213.198 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979840 -514.42117 -514.42117 -479.73701 -127.73152 -142.4885 -1168.991 -514.42117 0 979900 -514.42905 -514.42905 28.274072 130.49478 31.201677 -76.874246 -514.42905 0 980000 -514.42945 -514.42945 1.5538802 7.5693935 3.8231769 -6.7309299 -514.42945 0 980100 -514.42946 -514.42946 2.2468335 4.0133925 -6.4511054 9.1782134 -514.42946 0 980147 -514.42946 -514.42946 -0.13859969 -0.16626202 -0.13428802 -0.11524904 -514.42946 0 Loop time of 0.454551 on 1 procs for 307 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 = -514.421170802 -514.429461504 -514.429461504 Force two-norm initial, final = 0.98546 0.00022967 Force max component initial, final = 0.926854 0.000131724 Final line search alpha, max atom move = 1 0.000131724 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34824 | 0.34824 | 0.34824 | 0.0 | 76.61 Neigh | 0.055954 | 0.055954 | 0.055954 | 0.0 | 12.31 Comm | 0.015334 | 0.015334 | 0.015334 | 0.0 | 3.37 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.10 Other | | 0.03448 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24739 ave 24739 max 24739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24739 Ave neighs/atom = 213.267 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980147 -514.58815 -514.58815 -504.40606 -47.442366 -148.07418 -1317.7016 -514.58815 0 980200 -514.59702 -514.59702 -72.010654 76.878681 -228.75525 -64.155396 -514.59702 0 980300 -514.59765 -514.59765 -3.844099 -11.956323 1.990219 -1.5661928 -514.59765 0 980400 -514.59767 -514.59767 -2.1155593 -2.762978 -1.6096649 -1.974035 -514.59767 0 980500 -514.59767 -514.59767 -0.28811651 1.4625878 -0.50345805 -1.8234793 -514.59767 0 980600 -514.59767 -514.59767 -0.02047158 -0.016655927 -0.020707488 -0.024051326 -514.59767 0 980700 -514.59767 -514.59767 0.00017275287 0.00030443509 -0.001199397 0.0014132205 -514.59767 0 980800 -514.59767 -514.59767 8.7411359e-05 4.0422082e-05 0.00025069453 -2.8882539e-05 -514.59767 0 980900 -514.59767 -514.59767 8.324474e-07 3.1301778e-06 4.1368948e-06 -4.7697304e-06 -514.59767 0 981000 -514.59767 -514.59767 -6.3522209e-09 -1.3534496e-09 -5.916169e-09 -1.1787044e-08 -514.59767 0 981014 -514.59767 -514.59767 -9.034536e-09 -2.7365373e-08 -3.106076e-08 3.1322525e-08 -514.59767 0 Loop time of 1.17185 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 = -514.588154586 -514.59766642 -514.59766642 Force two-norm initial, final = 1.10334 4.18895e-11 Force max component initial, final = 1.04395 2.48141e-11 Final line search alpha, max atom move = 1 2.48141e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97984 | 0.97984 | 0.97984 | 0.0 | 83.61 Neigh | 0.060366 | 0.060366 | 0.060366 | 0.0 | 5.15 Comm | 0.03395 | 0.03395 | 0.03395 | 0.0 | 2.90 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.08 Other | | 0.09647 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24771 ave 24771 max 24771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24771 Ave neighs/atom = 213.543 Neighbor list builds = 105 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981014 -514.78141 -514.78141 -488.47197 54.978684 -133.58101 -1386.8136 -514.78141 0 981100 -514.7905 -514.7905 182.09996 271.70424 105.74717 168.84848 -514.7905 0 981200 -514.79094 -514.79094 -4.9041573 -2.6712015 -4.5351194 -7.506151 -514.79094 0 981300 -514.79094 -514.79094 1.7772757 -0.22970146 5.7954913 -0.23396261 -514.79094 0 981400 -514.79094 -514.79094 -0.0092118408 -0.43063435 -0.12738823 0.53038706 -514.79094 0 981500 -514.79094 -514.79094 -0.0037286299 -0.0090425522 -0.0075594548 0.0054161174 -514.79094 0 981526 -514.79094 -514.79094 0.0003970225 -0.00024919505 0.00015001605 0.0012902465 -514.79094 0 Loop time of 0.692396 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 = -514.781410673 -514.790943116 -514.790943116 Force two-norm initial, final = 1.15909 1.19647e-06 Force max component initial, final = 1.09787 1.02144e-06 Final line search alpha, max atom move = 1 1.02144e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55684 | 0.55684 | 0.55684 | 0.0 | 80.42 Neigh | 0.060118 | 0.060118 | 0.060118 | 0.0 | 8.68 Comm | 0.020853 | 0.020853 | 0.020853 | 0.0 | 3.01 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.08 Other | | 0.0539 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24796 ave 24796 max 24796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24796 Ave neighs/atom = 213.759 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981526 -514.99035 -514.99035 -443.32912 143.86536 -102.90088 -1370.9518 -514.99035 0 981600 -514.99838 -514.99838 42.519612 149.48536 36.491716 -58.418238 -514.99838 0 981700 -514.99887 -514.99887 18.117128 1.9214181 42.429932 10.000033 -514.99887 0 981800 -514.99888 -514.99888 -4.3671416 -0.97173781 -1.4163821 -10.713305 -514.99888 0 981900 -514.99888 -514.99888 -0.12393191 -0.098027983 0.051537093 -0.32530483 -514.99888 0 982000 -514.99888 -514.99888 -0.15507133 -0.20588221 -0.13975884 -0.11957295 -514.99888 0 982100 -514.99888 -514.99888 -0.075647028 -0.097404252 -0.063745204 -0.065791629 -514.99888 0 982200 -514.99888 -514.99888 -0.051857567 -0.098184915 0.0096494716 -0.067037257 -514.99888 0 982300 -514.99888 -514.99888 0.00086226471 -0.0032253482 0.0035722516 0.0022398907 -514.99888 0 982400 -514.99888 -514.99888 3.6243115e-05 2.4176151e-05 2.4252731e-05 6.0300464e-05 -514.99888 0 982495 -514.99888 -514.99888 2.1823515e-08 -7.834873e-08 -3.6431386e-08 1.8025066e-07 -514.99888 0 Loop time of 1.34281 on 1 procs for 969 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 = -514.990354629 -514.998880563 -514.998880563 Force two-norm initial, final = 1.14901 4.25579e-10 Force max component initial, final = 1.08458 1.42611e-10 Final line search alpha, max atom move = 1 1.42611e-10 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1152 | 1.1152 | 1.1152 | 0.0 | 83.05 Neigh | 0.077656 | 0.077656 | 0.077656 | 0.0 | 5.78 Comm | 0.039062 | 0.039062 | 0.039062 | 0.0 | 2.91 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0011919 | 0.0011919 | 0.0011919 | 0.0 | 0.09 Other | | 0.1095 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 136 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982495 -515.20148 -515.20148 -382.44841 190.41434 -59.244206 -1278.5154 -515.20148 0 982500 -515.20565 -515.20565 150.2503 199.62266 514.21398 -263.08573 -515.20565 0 982600 -515.20836 -515.20836 9.1191929 13.875076 2.8574433 10.625059 -515.20836 0 982700 -515.20838 -515.20838 -0.16278409 0.096390503 -0.25496609 -0.32977668 -515.20838 0 982800 -515.20838 -515.20838 0.099263926 0.17024393 0.084188131 0.04335972 -515.20838 0 982900 -515.20838 -515.20838 -0.0089539522 -0.0080618473 -0.0076048394 -0.01119517 -515.20838 0 983000 -515.20838 -515.20838 7.3839808e-07 7.6043799e-07 7.2280411e-07 7.3195214e-07 -515.20838 0 983081 -515.20838 -515.20838 -5.8473806e-09 1.2719275e-09 -1.3365412e-08 -5.4486569e-09 -515.20838 0 Loop time of 0.744304 on 1 procs for 586 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.201483211 -515.208377616 -515.208377616 Force two-norm initial, final = 1.07592 1.39411e-11 Force max component initial, final = 1.0109 1.05642e-11 Final line search alpha, max atom move = 1 1.05642e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61405 | 0.61405 | 0.61405 | 0.0 | 82.50 Neigh | 0.049858 | 0.049858 | 0.049858 | 0.0 | 6.70 Comm | 0.022142 | 0.022142 | 0.022142 | 0.0 | 2.97 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.09 Other | | 0.05747 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983081 -515.40052 -515.40052 -317.5867 181.34597 -4.3705869 -1129.7355 -515.40052 0 983100 -515.40449 -515.40449 42.289602 -25.737353 75.099403 77.506756 -515.40449 0 983200 -515.40554 -515.40554 -41.248642 4.5576821 -69.211831 -59.091777 -515.40554 0 983300 -515.40558 -515.40558 0.75878559 4.4413292 -6.7882786 4.6233062 -515.40558 0 983400 -515.40558 -515.40558 0.2465189 -1.7281582 2.2399078 0.2278071 -515.40558 0 983500 -515.40558 -515.40558 -0.26799943 0.23808467 0.084850982 -1.1269339 -515.40558 0 983600 -515.40558 -515.40558 -0.073297273 -0.062518743 -0.080280555 -0.07709252 -515.40558 0 983700 -515.40558 -515.40558 0.0017836851 0.0015693449 0.0022338054 0.001547905 -515.40558 0 983800 -515.40558 -515.40558 2.2427806e-05 1.8372736e-05 -4.7925015e-06 5.3703182e-05 -515.40558 0 983827 -515.40558 -515.40558 -9.5883908e-07 -1.0613567e-06 -1.0420767e-06 -7.7308377e-07 -515.40558 0 Loop time of 0.935388 on 1 procs for 746 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.400517147 -515.405583364 -515.405583364 Force two-norm initial, final = 0.951942 1.51914e-09 Force max component initial, final = 0.892887 8.38417e-10 Final line search alpha, max atom move = 1 8.38417e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7794 | 0.7794 | 0.7794 | 0.0 | 83.32 Neigh | 0.054286 | 0.054286 | 0.054286 | 0.0 | 5.80 Comm | 0.027012 | 0.027012 | 0.027012 | 0.0 | 2.89 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.09 Other | | 0.07364 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983827 -515.57438 -515.57438 -255.64265 115.48836 59.516532 -941.93285 -515.57438 0 983900 -515.57761 -515.57761 -0.058720981 34.911612 -27.938389 -7.1493859 -515.57761 0 984000 -515.57771 -515.57771 -0.99713881 -1.3301396 -1.5436769 -0.11759992 -515.57771 0 984100 -515.57772 -515.57772 -1.7290056 -3.294504 -0.70013623 -1.1923767 -515.57772 0 984200 -515.57772 -515.57772 -0.013855996 -2.5491375 -0.059300616 2.5668701 -515.57772 0 984300 -515.57772 -515.57772 -0.0077415927 -0.2127723 0.038648231 0.15089929 -515.57772 0 984400 -515.57772 -515.57772 -0.0010375251 -0.002049511 0.014458772 -0.015521837 -515.57772 0 984500 -515.57772 -515.57772 -0.0023704075 0.01804263 -0.0056664422 -0.019487411 -515.57772 0 984600 -515.57772 -515.57772 -5.7435483e-05 -5.2026196e-05 -6.554441e-05 -5.4735844e-05 -515.57772 0 984700 -515.57772 -515.57772 -1.98534e-07 -1.6430488e-07 -2.519691e-07 -1.7932802e-07 -515.57772 0 984800 -515.57772 -515.57772 -4.3623025e-09 -1.9198919e-08 -1.6629487e-08 2.2741498e-08 -515.57772 0 984809 -515.57772 -515.57772 1.0636376e-08 1.2450753e-08 6.7852579e-09 1.2673117e-08 -515.57772 0 Loop time of 1.18568 on 1 procs for 982 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.574376705 -515.577716438 -515.577716438 Force two-norm initial, final = 0.791602 1.51256e-11 Force max component initial, final = 0.744225 1.00145e-11 Final line search alpha, max atom move = 1 1.00145e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0197 | 1.0197 | 1.0197 | 0.0 | 86.00 Neigh | 0.035366 | 0.035366 | 0.035366 | 0.0 | 2.98 Comm | 0.033413 | 0.033413 | 0.033413 | 0.0 | 2.82 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.02 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.09 Other | | 0.09583 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24860 ave 24860 max 24860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24860 Ave neighs/atom = 214.31 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 : 984809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984809 -515.71259 -515.71259 -198.05238 3.5064884 130.18049 -727.84411 -515.71259 0 984900 -515.71448 -515.71448 -0.29885654 13.050487 -10.182089 -3.7649678 -515.71448 0 985000 -515.71449 -515.71449 -0.26656625 -0.5427395 0.26472226 -0.52168152 -515.71449 0 985100 -515.71449 -515.71449 -0.13457259 0.32306378 0.070990106 -0.79777166 -515.71449 0 985200 -515.71449 -515.71449 0.0003696523 0.0045217706 0.00022032477 -0.0036331385 -515.71449 0 985300 -515.71449 -515.71449 5.6436782e-05 -0.00018525076 9.9716488e-05 0.00025484461 -515.71449 0 985366 -515.71449 -515.71449 7.8631876e-07 3.3442314e-07 1.2808764e-06 7.4365673e-07 -515.71449 0 Loop time of 0.660744 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 = -515.712586838 -515.714492118 -515.714492118 Force two-norm initial, final = 0.615179 4.3648e-09 Force max component initial, final = 0.574944 1.0116e-09 Final line search alpha, max atom move = 1 1.0116e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55314 | 0.55314 | 0.55314 | 0.0 | 83.71 Neigh | 0.035798 | 0.035798 | 0.035798 | 0.0 | 5.42 Comm | 0.019483 | 0.019483 | 0.019483 | 0.0 | 2.95 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.11 Other | | 0.0515 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24881 ave 24881 max 24881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24881 Ave neighs/atom = 214.491 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985366 -515.80829 -515.80829 -144.37728 -135.53534 204.09526 -501.69177 -515.80829 0 985400 -515.80909 -515.80909 -24.62338 -5.2604476 -59.150512 -9.4591805 -515.80909 0 985500 -515.80917 -515.80917 5.8698139 -7.5029503 9.2291074 15.883284 -515.80917 0 985600 -515.80917 -515.80917 1.2933703 0.56422444 2.3058319 1.0100545 -515.80917 0 985700 -515.80917 -515.80917 -0.9193392 -0.42234877 -1.7137268 -0.62194202 -515.80917 0 985800 -515.80917 -515.80917 0.10364833 0.10740223 0.062090409 0.14145234 -515.80917 0 985900 -515.80917 -515.80917 0.00090466502 0.00069266932 0.001796758 0.00022456772 -515.80917 0 986000 -515.80917 -515.80917 -2.4165484e-05 -7.3313736e-05 0.00010014464 -9.9327353e-05 -515.80917 0 986026 -515.80917 -515.80917 -3.0515041e-07 1.72179e-07 -5.3648293e-06 4.2771991e-06 -515.80917 0 Loop time of 0.805138 on 1 procs for 660 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 = -515.808292445 -515.809168848 -515.809168848 Force two-norm initial, final = 0.460431 1.36691e-08 Force max component initial, final = 0.396239 4.23633e-09 Final line search alpha, max atom move = 1 4.23633e-09 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67341 | 0.67341 | 0.67341 | 0.0 | 83.64 Neigh | 0.043669 | 0.043669 | 0.043669 | 0.0 | 5.42 Comm | 0.02324 | 0.02324 | 0.02324 | 0.0 | 2.89 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.08 Other | | 0.06398 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24900 ave 24900 max 24900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24900 Ave neighs/atom = 214.655 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986026 -515.85883 -515.85883 -94.329545 -279.70055 274.7415 -278.02959 -515.85883 0 986100 -515.85911 -515.85911 3.7669705 -8.7022563 15.598469 4.4046985 -515.85911 0 986200 -515.85911 -515.85911 1.2118605 0.85150579 1.8018348 0.98224093 -515.85911 0 986300 -515.85911 -515.85911 -0.097800369 -0.073812767 0.79186665 -1.011455 -515.85911 0 986400 -515.85911 -515.85911 -0.11427202 -0.21213617 -0.0099087824 -0.12077109 -515.85911 0 986500 -515.85911 -515.85911 -7.5190267e-05 -5.5404057e-05 -7.4396471e-05 -9.5770272e-05 -515.85911 0 986600 -515.85911 -515.85911 -2.2425461e-07 1.2082265e-06 -7.2664166e-07 -1.1543487e-06 -515.85911 0 986670 -515.85911 -515.85911 -9.3489294e-09 -1.6284464e-08 -1.001106e-08 -1.7512645e-09 -515.85911 0 Loop time of 0.746273 on 1 procs for 644 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.858828928 -515.859111099 -515.859111099 Force two-norm initial, final = 0.386321 3.23559e-11 Force max component initial, final = 0.220887 1.28609e-11 Final line search alpha, max atom move = 1 1.28609e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64623 | 0.64623 | 0.64623 | 0.0 | 86.59 Neigh | 0.017673 | 0.017673 | 0.017673 | 0.0 | 2.37 Comm | 0.020689 | 0.020689 | 0.020689 | 0.0 | 2.77 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.09 Other | | 0.06082 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 986670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986670 -515.86569 -515.86569 -48.979145 -409.46363 332.88628 -70.360086 -515.86569 0 986700 -515.86576 -515.86576 -8.4910845 -5.6058415 -3.2983384 -16.569074 -515.86576 0 986800 -515.86576 -515.86576 -2.2729893 -1.4818496 -2.4758998 -2.8612185 -515.86576 0 986900 -515.86576 -515.86576 -0.42567361 0.099616856 -0.85106911 -0.52556857 -515.86576 0 987000 -515.86576 -515.86576 -0.34556425 -0.17830296 -1.0075231 0.14913332 -515.86576 0 987100 -515.86576 -515.86576 -0.0039491034 -0.014417546 -0.0085800911 0.011150327 -515.86576 0 987105 -515.86576 -515.86576 0.016026494 0.0015663076 0.010891902 0.035621273 -515.86576 0 Loop time of 0.476803 on 1 procs for 435 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.865685191 -515.865759177 -515.865759177 Force two-norm initial, final = 0.420861 2.97655e-05 Force max component initial, final = 0.323345 2.81291e-05 Final line search alpha, max atom move = 1 2.81291e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42118 | 0.42118 | 0.42118 | 0.0 | 88.33 Neigh | 0.004596 | 0.004596 | 0.004596 | 0.0 | 0.96 Comm | 0.012451 | 0.012451 | 0.012451 | 0.0 | 2.61 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.08 Other | | 0.03808 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987105 -515.83398 -515.83398 -6.9373232 -505.9902 373.25422 111.92401 -515.83398 0 987200 -515.83412 -515.83412 -0.11751895 0.33889073 -3.9566131 3.2651655 -515.83412 0 987300 -515.83412 -515.83412 -0.021594095 0.22971196 -0.079116209 -0.21537803 -515.83412 0 987400 -515.83412 -515.83412 -0.028964836 -0.018656979 -0.046913284 -0.021324244 -515.83412 0 987500 -515.83412 -515.83412 -0.00012700208 -0.00018766287 -0.00029400494 0.00010066156 -515.83412 0 987600 -515.83412 -515.83412 3.0224348e-06 2.8461915e-06 2.9806617e-06 3.2404513e-06 -515.83412 0 987681 -515.83412 -515.83412 1.0592247e-07 1.3388844e-07 8.9018786e-08 9.4860196e-08 -515.83412 0 Loop time of 0.672828 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.833976822 -515.834123941 -515.834123941 Force two-norm initial, final = 0.50598 1.58172e-10 Force max component initial, final = 0.399558 1.05752e-10 Final line search alpha, max atom move = 1 1.05752e-10 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58894 | 0.58894 | 0.58894 | 0.0 | 87.53 Neigh | 0.0089214 | 0.0089214 | 0.0089214 | 0.0 | 1.33 Comm | 0.018278 | 0.018278 | 0.018278 | 0.0 | 2.72 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.08 Other | | 0.05599 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24881 ave 24881 max 24881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24881 Ave neighs/atom = 214.491 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 : 987681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987681 -515.7716 -515.7716 33.421489 -555.38884 392.81847 262.83484 -515.7716 0 987700 -515.77195 -515.77195 -4.1722316 -0.87289323 0.56611554 -12.209917 -515.77195 0 987800 -515.77198 -515.77198 -5.0505161 -1.1269276 -12.80049 -1.2241305 -515.77198 0 987900 -515.77198 -515.77198 -0.018052699 -0.069147961 -0.029212889 0.044202753 -515.77198 0 988000 -515.77198 -515.77198 0.013005536 0.0032144482 0.01443919 0.02136297 -515.77198 0 988029 -515.77198 -515.77198 -0.017413682 -0.04050933 -0.0156384 0.003906684 -515.77198 0 Loop time of 0.467968 on 1 procs for 348 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.771601042 -515.771978257 -515.771978257 Force two-norm initial, final = 0.581573 3.75953e-05 Force max component initial, final = 0.438567 3.19981e-05 Final line search alpha, max atom move = 1 3.19981e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39807 | 0.39807 | 0.39807 | 0.0 | 85.06 Neigh | 0.01726 | 0.01726 | 0.01726 | 0.0 | 3.69 Comm | 0.013074 | 0.013074 | 0.013074 | 0.0 | 2.79 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.08 Other | | 0.0391 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24869 ave 24869 max 24869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24869 Ave neighs/atom = 214.388 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988029 -515.68822 -515.68822 73.669278 -550.50956 390.62987 380.88752 -515.68822 0 988100 -515.68886 -515.68886 -14.046117 -34.480584 -6.3074127 -1.3503541 -515.68886 0 988200 -515.68887 -515.68887 0.20667778 0.37412051 0.20302396 0.042888874 -515.68887 0 988300 -515.68887 -515.68887 -0.016744149 0.017603297 -0.10434622 0.036510474 -515.68887 0 988380 -515.68887 -515.68887 -0.13367596 -0.15248344 -0.11641355 -0.13213088 -515.68887 0 Loop time of 0.476523 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.688219056 -515.688868628 -515.688868628 Force two-norm initial, final = 0.622118 0.000219655 Force max component initial, final = 0.434726 0.000120452 Final line search alpha, max atom move = 1 0.000120452 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40139 | 0.40139 | 0.40139 | 0.0 | 84.23 Neigh | 0.021436 | 0.021436 | 0.021436 | 0.0 | 4.50 Comm | 0.013648 | 0.013648 | 0.013648 | 0.0 | 2.86 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.08 Other | | 0.03962 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24854 ave 24854 max 24854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24854 Ave neighs/atom = 214.259 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 : 988380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988380 -515.59422 -515.59422 115.29278 -490.68191 367.71138 468.84887 -515.59422 0 988400 -515.59501 -515.59501 19.190249 11.343709 28.169635 18.057402 -515.59501 0 988500 -515.5951 -515.5951 -1.2420408 0.15650255 1.7997204 -5.6823455 -515.5951 0 988600 -515.5951 -515.5951 1.4693942 2.9064147 0.93970127 0.56206648 -515.5951 0 988700 -515.5951 -515.5951 -0.26656063 -0.29678765 -0.76928023 0.26638598 -515.5951 0 988800 -515.5951 -515.5951 0.16933235 -0.10178061 0.16189473 0.44788293 -515.5951 0 988900 -515.5951 -515.5951 6.5581071e-05 0.00014873808 6.646268e-05 -1.8457544e-05 -515.5951 0 989000 -515.5951 -515.5951 -1.0198675e-07 -1.2993009e-06 -6.5688419e-07 1.6502248e-06 -515.5951 0 989037 -515.5951 -515.5951 -1.14808e-08 1.9931566e-08 -1.8599864e-08 -3.5774103e-08 -515.5951 0 Loop time of 0.832028 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 = -515.594216169 -515.595096188 -515.595096188 Force two-norm initial, final = 0.623326 5.8281e-11 Force max component initial, final = 0.387505 2.82495e-11 Final line search alpha, max atom move = 1 2.82495e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71174 | 0.71174 | 0.71174 | 0.0 | 85.54 Neigh | 0.027732 | 0.027732 | 0.027732 | 0.0 | 3.33 Comm | 0.023138 | 0.023138 | 0.023138 | 0.0 | 2.78 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.08 Other | | 0.06862 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24858 ave 24858 max 24858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24858 Ave neighs/atom = 214.293 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989037 -515.49972 -515.49972 155.86118 -385.11884 327.01959 525.68278 -515.49972 0 989100 -515.50071 -515.50071 12.305689 16.813517 -2.181832 22.285382 -515.50071 0 989200 -515.50073 -515.50073 -0.16505918 -0.59840606 -0.17212255 0.27535108 -515.50073 0 989300 -515.50073 -515.50073 -0.20587474 -0.12082301 -0.25044246 -0.24635875 -515.50073 0 989400 -515.50073 -515.50073 -0.11273886 0.64181243 0.84626937 -1.8262984 -515.50073 0 989500 -515.50073 -515.50073 0.0098639056 0.0068894717 -0.10885881 0.13156105 -515.50073 0 989532 -515.50073 -515.50073 0.0005163719 -0.0033591504 -0.0005320206 0.0054402867 -515.50073 0 Loop time of 0.706182 on 1 procs for 495 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.499722966 -515.500730916 -515.500730916 Force two-norm initial, final = 0.591907 8.3852e-06 Force max component initial, final = 0.415184 4.29645e-06 Final line search alpha, max atom move = 1 4.29645e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60745 | 0.60745 | 0.60745 | 0.0 | 86.02 Neigh | 0.024487 | 0.024487 | 0.024487 | 0.0 | 3.47 Comm | 0.018951 | 0.018951 | 0.018951 | 0.0 | 2.68 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.09 Other | | 0.05456 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24861 ave 24861 max 24861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24861 Ave neighs/atom = 214.319 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 : 989532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989532 -515.41364 -515.41364 185.72347 -256.69905 271.83861 542.03086 -515.41364 0 989600 -515.41461 -515.41461 18.796213 -15.34894 64.316547 7.4210322 -515.41461 0 989700 -515.41462 -515.41462 -0.28228393 -0.21332637 -0.30697946 -0.32654596 -515.41462 0 989800 -515.41462 -515.41462 -0.54106418 -0.92565173 -0.74258169 0.045040886 -515.41462 0 989900 -515.41462 -515.41462 -0.016524923 -0.017047463 -0.011982079 -0.020545228 -515.41462 0 990000 -515.41462 -515.41462 -0.00095252987 -0.00080520106 -0.0010178039 -0.0010345846 -515.41462 0 990100 -515.41462 -515.41462 -3.0517569e-06 -3.5694305e-06 -3.6129617e-06 -1.9728786e-06 -515.41462 0 990112 -515.41462 -515.41462 -1.1510482e-07 -3.9622362e-07 -2.9293773e-07 3.4384688e-07 -515.41462 0 Loop time of 0.676556 on 1 procs for 580 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 = -515.413636489 -515.414622371 -515.414622371 Force two-norm initial, final = 0.536416 1.89172e-09 Force max component initial, final = 0.42815 4.95796e-10 Final line search alpha, max atom move = 1 4.95796e-10 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58001 | 0.58001 | 0.58001 | 0.0 | 85.73 Neigh | 0.022488 | 0.022488 | 0.022488 | 0.0 | 3.32 Comm | 0.018872 | 0.018872 | 0.018872 | 0.0 | 2.79 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.08 Other | | 0.0545 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24853 ave 24853 max 24853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24853 Ave neighs/atom = 214.25 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990112 -515.34291 -515.34291 191.49761 -142.50145 206.08427 510.91 -515.34291 0 990200 -515.34371 -515.34371 0.24360307 -0.90166742 -0.52893445 2.1614111 -515.34371 0 990300 -515.34371 -515.34371 0.47706665 0.524928 0.77159582 0.13467613 -515.34371 0 990400 -515.34371 -515.34371 0.57575057 -0.25128215 1.568044 0.41048984 -515.34371 0 990500 -515.34371 -515.34371 -0.12981945 0.029802009 -0.57671729 0.15745693 -515.34371 0 990566 -515.34371 -515.34371 0.00025153044 0.00091245495 -0.0093455471 0.0091876835 -515.34371 0 Loop time of 0.627282 on 1 procs for 454 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.34290838 -515.343709942 -515.343709942 Force two-norm initial, final = 0.463508 1.36902e-05 Force max component initial, final = 0.403629 7.38414e-06 Final line search alpha, max atom move = 1 7.38414e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54527 | 0.54527 | 0.54527 | 0.0 | 86.93 Neigh | 0.020772 | 0.020772 | 0.020772 | 0.0 | 3.31 Comm | 0.015915 | 0.015915 | 0.015915 | 0.0 | 2.54 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.09 Other | | 0.04464 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24849 ave 24849 max 24849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24849 Ave neighs/atom = 214.216 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990566 -515.29232 -515.29232 170.38424 -59.618379 134.09666 436.67443 -515.29232 0 990600 -515.29277 -515.29277 29.253459 85.607065 -15.281786 17.435097 -515.29277 0 990700 -515.29283 -515.29283 1.0159914 1.4163589 0.88671568 0.7448995 -515.29283 0 990800 -515.29283 -515.29283 1.1657574 1.4351066 1.1036444 0.9585213 -515.29283 0 990900 -515.29283 -515.29283 -0.059691586 0.18429357 -0.29844208 -0.064926251 -515.29283 0 991000 -515.29283 -515.29283 0.080751019 0.16835743 0.1352726 -0.061376973 -515.29283 0 991076 -515.29283 -515.29283 0.020877442 0.055985188 0.017828815 -0.011181677 -515.29283 0 Loop time of 0.588607 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 = -515.2923199 -515.292834069 -515.292834069 Force two-norm initial, final = 0.373567 4.91924e-05 Force max component initial, final = 0.345036 4.42435e-05 Final line search alpha, max atom move = 1 4.42435e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4996 | 0.4996 | 0.4996 | 0.0 | 84.88 Neigh | 0.025749 | 0.025749 | 0.025749 | 0.0 | 4.37 Comm | 0.016425 | 0.016425 | 0.016425 | 0.0 | 2.79 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.08 Other | | 0.04625 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24836 ave 24836 max 24836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24836 Ave neighs/atom = 214.103 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991076 -515.26452 -515.26452 124.03922 -13.053405 58.840653 326.33042 -515.26452 0 991100 -515.2647 -515.2647 -12.235006 -10.319184 -17.196664 -9.1891703 -515.2647 0 991200 -515.26474 -515.26474 -1.4073479 -1.7994905 -2.2238863 -0.19866686 -515.26474 0 991300 -515.26474 -515.26474 0.051576209 0.41334005 0.16277693 -0.42138836 -515.26474 0 991400 -515.26474 -515.26474 0.030338069 -0.03766408 -0.10070912 0.2293874 -515.26474 0 991500 -515.26474 -515.26474 -0.00015231312 -0.0055529999 -0.0010467008 0.0061427613 -515.26474 0 991600 -515.26474 -515.26474 -5.0805344e-06 -0.00015009652 0.00016726112 -3.2406199e-05 -515.26474 0 991609 -515.26474 -515.26474 7.6230819e-06 9.7254735e-05 -0.00011402964 3.964415e-05 -515.26474 0 Loop time of 0.651305 on 1 procs for 533 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.26451664 -515.264744732 -515.264744732 Force two-norm initial, final = 0.266666 1.2626e-07 Force max component initial, final = 0.257884 9.01234e-08 Final line search alpha, max atom move = 1 9.01234e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56325 | 0.56325 | 0.56325 | 0.0 | 86.48 Neigh | 0.017458 | 0.017458 | 0.017458 | 0.0 | 2.68 Comm | 0.01715 | 0.01715 | 0.01715 | 0.0 | 2.63 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.03 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.10 Other | | 0.05265 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 214.207 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 : 991609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991609 -515.26042 -515.26042 58.570751 4.2371077 -17.302075 188.77722 -515.26042 0 991700 -515.26047 -515.26047 -3.5089429 -3.5823674 -0.11476687 -6.8296944 -515.26047 0 991800 -515.26047 -515.26047 0.024900153 -0.033744694 0.03449404 0.073951114 -515.26047 0 991900 -515.26047 -515.26047 -0.0042478148 0.0037531558 -0.0085174417 -0.0079791584 -515.26047 0 992000 -515.26047 -515.26047 5.8364299e-07 2.6834748e-05 -1.0648709e-05 -1.443511e-05 -515.26047 0 992089 -515.26047 -515.26047 7.7107442e-09 -1.8357852e-08 2.5976159e-08 1.5513925e-08 -515.26047 0 Loop time of 0.675879 on 1 procs for 480 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.260417119 -515.260470878 -515.260470878 Force two-norm initial, final = 0.151197 3.31281e-11 Force max component initial, final = 0.149197 2.05314e-11 Final line search alpha, max atom move = 1 2.05314e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57472 | 0.57472 | 0.57472 | 0.0 | 85.03 Neigh | 0.020977 | 0.020977 | 0.020977 | 0.0 | 3.10 Comm | 0.015067 | 0.015067 | 0.015067 | 0.0 | 2.23 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.07 Other | | 0.06456 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24868 ave 24868 max 24868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24868 Ave neighs/atom = 214.379 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 : 992089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992089 -515.27958 -515.27958 -8.4227925 24.196213 -90.357611 40.89302 -515.27958 0 992100 -515.27963 -515.27963 32.297675 39.384863 7.9984634 49.5097 -515.27963 0 992200 -515.27964 -515.27964 -0.043877691 -0.8961022 1.163421 -0.39895189 -515.27964 0 992300 -515.27964 -515.27964 -2.7303038 -3.6003232 -1.7148377 -2.8757503 -515.27964 0 992400 -515.27964 -515.27964 0.09979543 -0.41821988 -0.14199931 0.85960548 -515.27964 0 992500 -515.27964 -515.27964 -0.023673749 -0.032945402 -0.01752595 -0.020549894 -515.27964 0 992600 -515.27964 -515.27964 -9.7717057e-05 -5.5004995e-05 -2.5081383e-05 -0.00021306479 -515.27964 0 992700 -515.27964 -515.27964 -4.150081e-08 -2.6584883e-07 5.6526169e-08 8.4820235e-08 -515.27964 0 992724 -515.27964 -515.27964 -4.3267709e-09 -7.6963233e-09 -1.8626137e-09 -3.4213757e-09 -515.27964 0 Loop time of 0.723465 on 1 procs for 635 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 = -515.27957867 -515.279638471 -515.279638471 Force two-norm initial, final = 0.0919469 1.95946e-11 Force max component initial, final = 0.0714161 6.08284e-12 Final line search alpha, max atom move = 1 6.08284e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62804 | 0.62804 | 0.62804 | 0.0 | 86.81 Neigh | 0.0082326 | 0.0082326 | 0.0082326 | 0.0 | 1.14 Comm | 0.01992 | 0.01992 | 0.01992 | 0.0 | 2.75 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.10 Other | | 0.06637 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24868 ave 24868 max 24868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24868 Ave neighs/atom = 214.379 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 : 992724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992724 -515.32034 -515.32034 -61.687511 70.844615 -158.14685 -97.760299 -515.32034 0 992800 -515.32056 -515.32056 -1.3526478 -4.990319 1.2988577 -0.36648195 -515.32056 0 992900 -515.32056 -515.32056 -0.35676644 -0.33154097 -0.21091054 -0.5278478 -515.32056 0 992951 -515.32056 -515.32056 0.0021854349 -0.0025322501 -0.0020256517 0.011114207 -515.32056 0 Loop time of 0.235424 on 1 procs for 227 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.32033765 -515.320563039 -515.320563039 Force two-norm initial, final = 0.175533 2.08524e-05 Force max component initial, final = 0.124993 8.78406e-06 Final line search alpha, max atom move = 1 8.78406e-06 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20794 | 0.20794 | 0.20794 | 0.0 | 88.32 Neigh | 0.0018442 | 0.0018442 | 0.0018442 | 0.0 | 0.78 Comm | 0.0063117 | 0.0063117 | 0.0063117 | 0.0 | 2.68 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.09 Other | | 0.01908 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24945 ave 24945 max 24945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24945 Ave neighs/atom = 215.043 Neighbor list builds = 4 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 : 992951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992951 -515.37957 -515.37957 -96.524916 146.79491 -220.82561 -215.54405 -515.37957 0 993000 -515.38001 -515.38001 20.273287 24.997898 6.7741746 29.047788 -515.38001 0 993100 -515.38003 -515.38003 -3.1716881 0.80840399 0.72938458 -11.052853 -515.38003 0 993200 -515.38003 -515.38003 1.1783586 0.4350703 0.77304806 2.3269574 -515.38003 0 993300 -515.38003 -515.38003 0.1438623 0.63617785 -0.34137034 0.1367794 -515.38003 0 993400 -515.38003 -515.38003 0.00413575 0.0051967558 0.0058040994 0.0014063947 -515.38003 0 993438 -515.38003 -515.38003 0.017951058 0.015389462 0.016154305 0.022309408 -515.38003 0 Loop time of 0.554928 on 1 procs for 487 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.379566023 -515.380030584 -515.380030584 Force two-norm initial, final = 0.289713 2.5043e-05 Force max component initial, final = 0.174521 1.76313e-05 Final line search alpha, max atom move = 1 1.76313e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46491 | 0.46491 | 0.46491 | 0.0 | 83.78 Neigh | 0.029615 | 0.029615 | 0.029615 | 0.0 | 5.34 Comm | 0.016288 | 0.016288 | 0.016288 | 0.0 | 2.94 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.09 Other | | 0.04345 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24890 ave 24890 max 24890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24890 Ave neighs/atom = 214.569 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993438 -515.45249 -515.45249 -110.1876 249.8069 -276.80664 -303.56304 -515.45249 0 993500 -515.45314 -515.45314 -10.851248 0.13374785 -17.784051 -14.90344 -515.45314 0 993600 -515.45316 -515.45316 -2.2054335 -1.0013944 -3.5849573 -2.0299486 -515.45316 0 993700 -515.45316 -515.45316 -0.078333885 -0.12681487 -0.029329145 -0.078857639 -515.45316 0 993739 -515.45316 -515.45316 0.019836644 0.050172434 -0.0044782908 0.013815789 -515.45316 0 Loop time of 0.33845 on 1 procs for 301 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.452485285 -515.453158432 -515.453158432 Force two-norm initial, final = 0.398765 4.58069e-05 Force max component initial, final = 0.239886 3.9639e-05 Final line search alpha, max atom move = 1 3.9639e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28028 | 0.28028 | 0.28028 | 0.0 | 82.81 Neigh | 0.020964 | 0.020964 | 0.020964 | 0.0 | 6.19 Comm | 0.010434 | 0.010434 | 0.010434 | 0.0 | 3.08 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.09 Other | | 0.0264 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24910 ave 24910 max 24910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24910 Ave neighs/atom = 214.741 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993739 -515.5325 -515.5325 -108.01771 354.03855 -323.53839 -354.55328 -515.5325 0 993800 -515.53325 -515.53325 27.128523 42.654182 19.940624 18.790764 -515.53325 0 993900 -515.53328 -515.53328 0.17400902 -0.20414219 2.0699971 -1.3438278 -515.53328 0 994000 -515.53328 -515.53328 -0.040378356 -0.011125494 -0.052995197 -0.057014377 -515.53328 0 994100 -515.53328 -515.53328 -1.713453e-05 0.00015435774 -0.00028135807 7.5596733e-05 -515.53328 0 994200 -515.53328 -515.53328 1.0494036e-05 -3.3188173e-05 5.8216113e-05 6.4541667e-06 -515.53328 0 994239 -515.53328 -515.53328 -5.5308799e-08 -9.9669991e-08 -1.1932419e-07 5.3067787e-08 -515.53328 0 Loop time of 0.557628 on 1 procs for 500 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.53250409 -515.533275745 -515.533275745 Force two-norm initial, final = 0.487615 2.68041e-10 Force max component initial, final = 0.280149 9.42851e-11 Final line search alpha, max atom move = 1 9.42851e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47366 | 0.47366 | 0.47366 | 0.0 | 84.94 Neigh | 0.022706 | 0.022706 | 0.022706 | 0.0 | 4.07 Comm | 0.015907 | 0.015907 | 0.015907 | 0.0 | 2.85 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.08 Other | | 0.04477 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24930 ave 24930 max 24930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24930 Ave neighs/atom = 214.914 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994239 -515.61127 -515.61127 -92.011758 441.37942 -357.20439 -360.21031 -515.61127 0 994300 -515.61196 -515.61196 -3.8939607 -14.797391 16.96459 -13.849081 -515.61196 0 994400 -515.61198 -515.61198 -3.8663127 -4.233348 -3.4946793 -3.8709107 -515.61198 0 994500 -515.61198 -515.61198 0.017427414 -0.45716959 0.5049884 0.0044634311 -515.61198 0 994600 -515.61199 -515.61199 0.11377335 -0.31522687 0.80714648 -0.15059955 -515.61199 0 994700 -515.61199 -515.61199 -0.00040894257 -4.9945063e-05 -0.00064363739 -0.00053324527 -515.61199 0 994735 -515.61199 -515.61199 7.4842909e-05 0.00064329444 -0.00018624415 -0.00023252156 -515.61199 0 Loop time of 0.567907 on 1 procs for 496 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 = -515.611268206 -515.611985089 -515.611985089 Force two-norm initial, final = 0.543855 5.64022e-07 Force max component initial, final = 0.348715 5.08078e-07 Final line search alpha, max atom move = 1 5.08078e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47379 | 0.47379 | 0.47379 | 0.0 | 83.43 Neigh | 0.031196 | 0.031196 | 0.031196 | 0.0 | 5.49 Comm | 0.017194 | 0.017194 | 0.017194 | 0.0 | 3.03 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.10 Other | | 0.04506 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24914 ave 24914 max 24914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24914 Ave neighs/atom = 214.776 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994735 -515.6792 -515.6792 -64.443829 497.5395 -374.172 -316.69898 -515.6792 0 994800 -515.67971 -515.67971 -6.2396663 -8.8432566 -2.739416 -7.1363265 -515.67971 0 994900 -515.67972 -515.67972 -0.16796125 2.081607 -2.5988663 0.013375538 -515.67972 0 995000 -515.67973 -515.67973 1.6938149 1.9368497 2.258187 0.88640797 -515.67973 0 995100 -515.67973 -515.67973 1.1064631 0.96102975 0.90607675 1.4522829 -515.67973 0 995200 -515.67973 -515.67973 0.018005109 -0.0081001924 0.12853612 -0.066420598 -515.67973 0 995218 -515.67973 -515.67973 0.014782929 0.038168552 0.02808691 -0.021906675 -515.67973 0 Loop time of 0.569736 on 1 procs for 483 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.67919953 -515.679725821 -515.679725821 Force two-norm initial, final = 0.559792 5.14042e-05 Force max component initial, final = 0.393046 3.01426e-05 Final line search alpha, max atom move = 1 3.01426e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47844 | 0.47844 | 0.47844 | 0.0 | 83.98 Neigh | 0.028715 | 0.028715 | 0.028715 | 0.0 | 5.04 Comm | 0.016465 | 0.016465 | 0.016465 | 0.0 | 2.89 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.08 Other | | 0.04554 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24927 ave 24927 max 24927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24927 Ave neighs/atom = 214.888 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995218 -515.72639 -515.72639 -29.216174 510.09263 -371.77506 -225.96609 -515.72639 0 995300 -515.72667 -515.72667 -2.3836004 3.1558034 -7.8702391 -2.4363654 -515.72667 0 995400 -515.72667 -515.72667 -0.04905103 -0.22835894 -0.15473454 0.2359404 -515.72667 0 995499 -515.72667 -515.72667 5.4968665e-06 -7.0027553e-05 0.00019315314 -0.00010663499 -515.72667 0 Loop time of 0.331685 on 1 procs for 281 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.726394007 -515.72667306 -515.72667306 Force two-norm initial, final = 0.533037 8.63306e-07 Force max component initial, final = 0.402934 1.98087e-07 Final line search alpha, max atom move = 1 1.98087e-07 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27348 | 0.27348 | 0.27348 | 0.0 | 82.45 Neigh | 0.02039 | 0.02039 | 0.02039 | 0.0 | 6.15 Comm | 0.010176 | 0.010176 | 0.010176 | 0.0 | 3.07 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.09 Other | | 0.02728 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24943 ave 24943 max 24943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24943 Ave neighs/atom = 215.026 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 : 995499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995499 -515.74374 -515.74374 9.5107937 472.31482 -349.08442 -94.698021 -515.74374 0 995500 -515.74381 -515.74381 -19.49102 -27.818028 -35.259656 4.604623 -515.74381 0 995600 -515.74383 -515.74383 -0.71633412 0.23685521 -6.0849258 3.6990682 -515.74383 0 995700 -515.74384 -515.74384 0.82249632 1.0652908 0.98356392 0.41863426 -515.74384 0 995800 -515.74384 -515.74384 0.0054714899 0.0049162317 0.0049504567 0.0065477812 -515.74384 0 995900 -515.74384 -515.74384 -4.3748322e-05 -4.5152907e-05 -4.5000537e-05 -4.1091521e-05 -515.74384 0 995923 -515.74384 -515.74384 -2.590586e-07 -8.964254e-07 -1.0772855e-06 1.1965351e-06 -515.74384 0 Loop time of 0.464997 on 1 procs for 424 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.743739115 -515.743835191 -515.743835191 Force two-norm initial, final = 0.470334 1.55622e-09 Force max component initial, final = 0.373077 9.45174e-10 Final line search alpha, max atom move = 1 9.45174e-10 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40568 | 0.40568 | 0.40568 | 0.0 | 87.24 Neigh | 0.0066078 | 0.0066078 | 0.0066078 | 0.0 | 1.42 Comm | 0.013214 | 0.013214 | 0.013214 | 0.0 | 2.84 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.09 Other | | 0.03898 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24927 ave 24927 max 24927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24927 Ave neighs/atom = 214.888 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 : 995923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995923 -515.72407 -515.72407 48.649877 386.01227 -307.03559 66.972953 -515.72407 0 996000 -515.72418 -515.72418 -4.059665 -3.6127203 -3.629055 -4.9372197 -515.72418 0 996100 -515.72418 -515.72418 -0.52427429 1.124294 0.59495013 -3.292067 -515.72418 0 996200 -515.72418 -515.72418 0.49143568 0.80816016 0.36271543 0.30343146 -515.72418 0 996300 -515.72418 -515.72418 0.05293729 0.054215921 0.045974499 0.058621451 -515.72418 0 996400 -515.72418 -515.72418 0.00024999867 0.0023309241 0.0057295966 -0.0073105247 -515.72418 0 996444 -515.72418 -515.72418 0.00048503453 -0.0080793413 0.0029135212 0.0066209237 -515.72418 0 Loop time of 0.540678 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 = -515.724074831 -515.724181431 -515.724181431 Force two-norm initial, final = 0.395375 8.63638e-06 Force max component initial, final = 0.304907 6.3809e-06 Final line search alpha, max atom move = 1 6.3809e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4775 | 0.4775 | 0.4775 | 0.0 | 88.32 Neigh | 0.0032194 | 0.0032194 | 0.0032194 | 0.0 | 0.60 Comm | 0.014847 | 0.014847 | 0.014847 | 0.0 | 2.75 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.09 Other | | 0.0445 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24924 ave 24924 max 24924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24924 Ave neighs/atom = 214.862 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 : 996444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996444 -515.6632 -515.6632 86.750721 261.49441 -248.79623 247.55398 -515.6632 0 996500 -515.66361 -515.66361 -1.8371306 2.5057905 -4.2798555 -3.7373269 -515.66361 0 996600 -515.66362 -515.66362 -2.3429367 -3.7364463 -1.4891995 -1.8031644 -515.66362 0 996685 -515.66362 -515.66362 -0.0048508209 -0.0027568773 -0.0089553777 -0.0028402076 -515.66362 0 Loop time of 0.302329 on 1 procs for 241 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.66320091 -515.663618713 -515.663618713 Force two-norm initial, final = 0.359314 2.24486e-05 Force max component initial, final = 0.206558 7.07535e-06 Final line search alpha, max atom move = 1 7.07535e-06 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25682 | 0.25682 | 0.25682 | 0.0 | 84.95 Neigh | 0.010118 | 0.010118 | 0.010118 | 0.0 | 3.35 Comm | 0.0089493 | 0.0089493 | 0.0089493 | 0.0 | 2.96 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.12 Other | | 0.02606 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24893 ave 24893 max 24893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24893 Ave neighs/atom = 214.595 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 : 996685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996685 -515.5606 -515.5606 122.77165 114.62528 -181.57133 435.26101 -515.5606 0 996700 -515.56152 -515.56152 -12.323472 -17.047583 -3.7729344 -16.1499 -515.56152 0 996800 -515.56168 -515.56168 -6.6837448 -9.5140587 1.7136093 -12.250785 -515.56168 0 996900 -515.56168 -515.56168 -0.59166949 -0.33277288 0.27035748 -1.7125931 -515.56168 0 997000 -515.56168 -515.56168 0.30730195 0.68087691 0.12530566 0.11572328 -515.56168 0 997100 -515.56168 -515.56168 0.0088328891 -0.19586798 0.17262087 0.049745779 -515.56168 0 997200 -515.56168 -515.56168 3.3873511e-05 -1.4117182e-05 8.6378818e-05 2.9358897e-05 -515.56168 0 997300 -515.56168 -515.56168 9.916976e-09 1.4617172e-07 1.8231501e-08 -1.3465229e-07 -515.56168 0 997308 -515.56168 -515.56168 4.7723587e-07 4.6866437e-07 1.0891463e-06 -1.2610305e-07 -515.56168 0 Loop time of 0.719099 on 1 procs for 623 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.56059543 -515.561682181 -515.561682181 Force two-norm initial, final = 0.414052 9.82321e-10 Force max component initial, final = 0.343845 8.60555e-10 Final line search alpha, max atom move = 1 8.60555e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61318 | 0.61318 | 0.61318 | 0.0 | 85.27 Neigh | 0.02398 | 0.02398 | 0.02398 | 0.0 | 3.33 Comm | 0.020908 | 0.020908 | 0.020908 | 0.0 | 2.91 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.09 Other | | 0.06021 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24872 ave 24872 max 24872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24872 Ave neighs/atom = 214.414 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997308 -515.41975 -515.41975 158.33043 -32.92968 -113.28382 621.20479 -515.41975 0 997400 -515.42186 -515.42186 -0.55498752 -0.10342859 -0.067978859 -1.4935551 -515.42186 0 997500 -515.42186 -515.42186 -1.2762022 -1.3901272 1.2438053 -3.6822847 -515.42186 0 997600 -515.42186 -515.42186 0.054375281 0.12477477 1.2944996 -1.2561486 -515.42186 0 997700 -515.42186 -515.42186 -0.43190522 -0.41051563 -0.5009969 -0.38420313 -515.42186 0 997800 -515.42186 -515.42186 0.0079023612 -0.0027126699 0.029181695 -0.0027619413 -515.42186 0 997900 -515.42186 -515.42186 0.0007141061 0.001714632 -0.0014363766 0.0018640629 -515.42186 0 998000 -515.42186 -515.42186 0.00013822727 0.00072800449 -0.00024706345 -6.6259225e-05 -515.42186 0 998100 -515.42186 -515.42186 -6.0910223e-07 -2.402274e-07 -1.2720957e-06 -3.149836e-07 -515.42186 0 998200 -515.42186 -515.42186 4.4125479e-10 2.1167335e-08 6.1706677e-09 -2.6014238e-08 -515.42186 0 998211 -515.42186 -515.42186 -9.4886108e-09 -8.6122395e-09 -1.9155081e-08 -6.9851239e-10 -515.42186 0 Loop time of 1.07309 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.419752558 -515.421863924 -515.421863924 Force two-norm initial, final = 0.542865 2.15995e-11 Force max component initial, final = 0.490795 1.51365e-11 Final line search alpha, max atom move = 1 1.51365e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92412 | 0.92412 | 0.92412 | 0.0 | 86.12 Neigh | 0.023046 | 0.023046 | 0.023046 | 0.0 | 2.15 Comm | 0.032099 | 0.032099 | 0.032099 | 0.0 | 2.99 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.10 Other | | 0.09256 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24852 ave 24852 max 24852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24852 Ave neighs/atom = 214.241 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998211 -515.24802 -515.24802 198.93614 -154.61531 -47.850263 799.27398 -515.24802 0 998300 -515.25144 -515.25144 8.1281027 -11.182815 3.9206713 31.646451 -515.25144 0 998400 -515.25146 -515.25146 1.569134 2.1182067 1.2983423 1.290853 -515.25146 0 998500 -515.25146 -515.25146 1.0097068 2.6195705 0.00057005929 0.40897974 -515.25146 0 998600 -515.25146 -515.25146 -0.38874301 -2.5752918 -0.54339707 1.9524599 -515.25146 0 998671 -515.25146 -515.25146 0.12209056 0.05993293 0.16294572 0.14339304 -515.25146 0 Loop time of 0.53155 on 1 procs for 460 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.24802142 -515.251458699 -515.251458699 Force two-norm initial, final = 0.69593 0.000178629 Force max component initial, final = 0.631591 0.000128786 Final line search alpha, max atom move = 1 0.000128786 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42851 | 0.42851 | 0.42851 | 0.0 | 80.62 Neigh | 0.044876 | 0.044876 | 0.044876 | 0.0 | 8.44 Comm | 0.016339 | 0.016339 | 0.016339 | 0.0 | 3.07 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.08 Other | | 0.04128 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24836 ave 24836 max 24836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24836 Ave neighs/atom = 214.103 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998671 -515.05593 -515.05593 246.0623 -230.27315 10.484949 957.97511 -515.05593 0 998700 -515.06047 -515.06047 -26.681491 -13.725142 -42.421702 -23.89763 -515.06047 0 998800 -515.06086 -515.06086 1.3774842 2.2161271 2.426976 -0.51065043 -515.06086 0 998900 -515.06086 -515.06086 0.01562914 -0.059666798 0.26341049 -0.15685627 -515.06086 0 999000 -515.06086 -515.06086 0.1203453 -0.046600519 0.38441462 0.023221806 -515.06086 0 999100 -515.06086 -515.06086 2.6879348e-05 8.4244061e-05 0.00014661187 -0.00015021789 -515.06086 0 999200 -515.06086 -515.06086 2.1070622e-06 -6.0454514e-07 3.5848372e-06 3.3408945e-06 -515.06086 0 999300 -515.06086 -515.06086 4.1136182e-08 6.9800393e-08 1.9191596e-08 3.4416558e-08 -515.06086 0 999307 -515.06086 -515.06086 3.6365557e-08 -1.6139651e-08 -2.7926771e-08 1.5316309e-07 -515.06086 0 Loop time of 0.740348 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 = -515.055933003 -515.060864246 -515.060864246 Force two-norm initial, final = 0.835904 1.24446e-10 Force max component initial, final = 0.75718 1.21047e-10 Final line search alpha, max atom move = 1 1.21047e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62824 | 0.62824 | 0.62824 | 0.0 | 84.86 Neigh | 0.029542 | 0.029542 | 0.029542 | 0.0 | 3.99 Comm | 0.021651 | 0.021651 | 0.021651 | 0.0 | 2.92 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.10 Other | | 0.06003 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24831 ave 24831 max 24831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24831 Ave neighs/atom = 214.06 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 : 999307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999307 -514.85606 -514.85606 299.84489 -246.46002 57.701625 1088.2931 -514.85606 0 999400 -514.86247 -514.86247 -4.7232831 -3.081608 -4.7936175 -6.2946237 -514.86247 0 999500 -514.86248 -514.86248 4.0374814 6.6383778 3.3685035 2.1055631 -514.86248 0 999600 -514.86248 -514.86248 -0.26853654 -0.12670658 -0.49153929 -0.18736374 -514.86248 0 999700 -514.86249 -514.86249 -0.0051611938 -0.028930327 -0.049761915 0.063208661 -514.86249 0 999800 -514.86249 -514.86249 0.00010623 -0.00023071918 -0.00017292916 0.00072233835 -514.86249 0 999900 -514.86249 -514.86249 -2.2612805e-07 -3.5411491e-05 3.7185106e-05 -2.4519992e-06 -514.86249 0 1000000 -514.86249 -514.86249 1.1529219e-07 1.1374048e-07 8.7076909e-08 1.4505919e-07 -514.86249 0 1000065 -514.86249 -514.86249 -3.2568805e-08 -2.6937488e-08 -1.6934465e-08 -5.3834463e-08 -514.86249 0 Loop time of 0.830771 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 = -514.856059304 -514.862485007 -514.862485007 Force two-norm initial, final = 0.943768 5.15953e-11 Force max component initial, final = 0.860465 4.25612e-11 Final line search alpha, max atom move = 1 4.25612e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6998 | 0.6998 | 0.6998 | 0.0 | 84.24 Neigh | 0.037159 | 0.037159 | 0.037159 | 0.0 | 4.47 Comm | 0.025165 | 0.025165 | 0.025165 | 0.0 | 3.03 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.09 Other | | 0.06773 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24784 ave 24784 max 24784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24784 Ave neighs/atom = 213.655 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000065 -514.92537 -514.92537 -146.73941 -57.276642 86.68876 -469.63035 -514.92537 0 1000100 -514.92616 -514.92616 22.985952 -32.290095 33.627975 67.619975 -514.92616 0 1000200 -514.92624 -514.92624 1.1646108 1.1254772 1.9177656 0.45058949 -514.92624 0 1000300 -514.92624 -514.92624 -0.27621441 0.031075392 -0.88015446 0.020435854 -514.92624 0 1000400 -514.92624 -514.92624 -0.010566321 -0.0094238091 0.004080699 -0.026355854 -514.92624 0 1000424 -514.92624 -514.92624 0.0020161974 -0.00016752782 -0.0014417303 0.0076578503 -514.92624 0 Loop time of 0.398024 on 1 procs for 359 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.925372408 -514.92623835 -514.92623835 Force two-norm initial, final = 0.395507 2.00065e-05 Force max component initial, final = 0.371478 6.05756e-06 Final line search alpha, max atom move = 1 6.05756e-06 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32993 | 0.32993 | 0.32993 | 0.0 | 82.89 Neigh | 0.024876 | 0.024876 | 0.024876 | 0.0 | 6.25 Comm | 0.012041 | 0.012041 | 0.012041 | 0.0 | 3.03 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.08 Other | | 0.03077 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24816 ave 24816 max 24816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24816 Ave neighs/atom = 213.931 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000424 -514.73096 -514.73096 319.50271 -238.37504 87.068575 1109.8146 -514.73096 0 1000500 -514.7375 -514.7375 -4.8202694 -4.7851536 -13.981731 4.3060762 -514.7375 0 1000600 -514.73763 -514.73763 -0.71003666 0.98267312 -0.4025685 -2.7102146 -514.73763 0 1000700 -514.73763 -514.73763 0.28249279 1.5706579 0.77192877 -1.4951083 -514.73763 0 1000800 -514.73763 -514.73763 -0.026998705 -0.025056748 -0.027451364 -0.028488003 -514.73763 0 1000807 -514.73763 -514.73763 0.040254481 0.042348005 0.049480895 0.028934545 -514.73763 0 Loop time of 0.50215 on 1 procs for 383 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.730964137 -514.737628663 -514.737628663 Force two-norm initial, final = 0.957763 6.18516e-05 Force max component initial, final = 0.877704 3.91472e-05 Final line search alpha, max atom move = 1 3.91472e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39352 | 0.39352 | 0.39352 | 0.0 | 78.37 Neigh | 0.054085 | 0.054085 | 0.054085 | 0.0 | 10.77 Comm | 0.016127 | 0.016127 | 0.016127 | 0.0 | 3.21 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.08 Other | | 0.03791 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24796 ave 24796 max 24796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24796 Ave neighs/atom = 213.759 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000807 -514.55604 -514.55604 372.14013 -145.1414 109.01825 1152.5435 -514.55604 0 1000900 -514.56336 -514.56336 1.0088503 21.444851 9.136655 -27.554955 -514.56336 0 1001000 -514.5634 -514.5634 -2.4340706 -3.7596097 -0.6281638 -2.9144384 -514.5634 0 1001100 -514.56341 -514.56341 -2.9082557 -4.2048001 -1.2856302 -3.2343367 -514.56341 0 1001200 -514.56341 -514.56341 -1.3461586 -2.1781827 -0.35654085 -1.5037523 -514.56341 0 1001300 -514.56341 -514.56341 -0.049809807 -0.061701359 -0.079713131 -0.0080149299 -514.56341 0 1001400 -514.56341 -514.56341 -0.061286339 -0.053609854 -0.13630402 0.0060548559 -514.56341 0 1001500 -514.56341 -514.56341 -0.0063184924 0.0053939344 -0.0085791156 -0.015770296 -514.56341 0 1001600 -514.56341 -514.56341 3.0584522e-06 3.0302812e-06 2.8562895e-06 3.2887858e-06 -514.56341 0 1001700 -514.56341 -514.56341 7.2709515e-09 -2.246184e-09 1.2575401e-08 1.1483637e-08 -514.56341 0 1001716 -514.56341 -514.56341 1.7007221e-09 1.875376e-08 -1.5063749e-09 -1.2145219e-08 -514.56341 0 Loop time of 1.0774 on 1 procs for 909 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.556039109 -514.563406424 -514.563406424 Force two-norm initial, final = 0.978884 2.02148e-11 Force max component initial, final = 0.911942 1.48491e-11 Final line search alpha, max atom move = 1 1.48491e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91294 | 0.91294 | 0.91294 | 0.0 | 84.74 Neigh | 0.042935 | 0.042935 | 0.042935 | 0.0 | 3.99 Comm | 0.031593 | 0.031593 | 0.031593 | 0.0 | 2.93 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.10 Other | | 0.08863 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24784 ave 24784 max 24784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24784 Ave neighs/atom = 213.655 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001716 -514.40591 -514.40591 399.67404 -36.007599 113.07678 1121.9529 -514.40591 0 1001800 -514.41302 -514.41302 50.625538 46.685162 56.697403 48.494048 -514.41302 0 1001900 -514.41317 -514.41317 2.8677507 0.5855423 6.1285119 1.889198 -514.41317 0 1002000 -514.41317 -514.41317 0.60017279 0.46535343 1.6092671 -0.27410217 -514.41317 0 1002100 -514.41317 -514.41317 0.53295799 0.88390132 1.519903 -0.80493034 -514.41317 0 1002200 -514.41317 -514.41317 0.21900863 -0.070491232 -0.13990178 0.86741891 -514.41317 0 1002300 -514.41317 -514.41317 0.37349545 -0.081921405 0.22555747 0.97685029 -514.41317 0 1002400 -514.41317 -514.41317 -0.16143768 -0.47104197 -0.4258409 0.41256982 -514.41317 0 1002500 -514.41317 -514.41317 0.055479077 0.062381308 0.066152185 0.037903739 -514.41317 0 1002600 -514.41317 -514.41317 -1.0723011e-05 -0.0024988287 0.009591266 -0.0071246063 -514.41317 0 1002700 -514.41317 -514.41317 -2.8627698e-05 7.4474649e-05 0.00010119853 -0.00026155627 -514.41317 0 1002800 -514.41317 -514.41317 -2.9696931e-05 4.3773447e-05 -1.9222044e-05 -0.0001136422 -514.41317 0 1002900 -514.41317 -514.41317 1.3701209e-07 1.3615937e-07 9.2985588e-08 1.8189132e-07 -514.41317 0 1002918 -514.41317 -514.41317 4.119377e-08 6.9902834e-09 6.5363311e-08 5.1227716e-08 -514.41317 0 Loop time of 1.41767 on 1 procs for 1202 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.405912581 -514.413169239 -514.413169239 Force two-norm initial, final = 0.944063 6.66161e-11 Force max component initial, final = 0.888268 5.17801e-11 Final line search alpha, max atom move = 1 5.17801e-11 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2049 | 1.2049 | 1.2049 | 0.0 | 84.99 Neigh | 0.052384 | 0.052384 | 0.052384 | 0.0 | 3.70 Comm | 0.041551 | 0.041551 | 0.041551 | 0.0 | 2.93 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.02 Modify | 0.001404 | 0.001404 | 0.001404 | 0.0 | 0.10 Other | | 0.1172 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24784 ave 24784 max 24784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24784 Ave neighs/atom = 213.655 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002918 -514.28638 -514.28638 392.63588 61.564365 100.13116 1016.2121 -514.28638 0 1003000 -514.29246 -514.29246 26.751176 16.378513 31.347256 32.527761 -514.29246 0 1003100 -514.29259 -514.29259 3.2394598 4.6834204 4.4944254 0.54053365 -514.29259 0 1003200 -514.2926 -514.2926 -0.42019632 -0.40837203 -1.8947043 1.0424874 -514.2926 0 1003300 -514.2926 -514.2926 -1.7154847 -2.0659423 -2.7117176 -0.36879421 -514.2926 0 1003400 -514.2926 -514.2926 -0.0046073983 -0.057691855 0.032845691 0.011023968 -514.2926 0 1003500 -514.2926 -514.2926 0.0014839067 -0.016189007 0.014348636 0.0062920912 -514.2926 0 1003517 -514.2926 -514.2926 0.0013625075 0.0046194997 -0.0047749009 0.0042429237 -514.2926 0 Loop time of 0.743317 on 1 procs for 599 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.286377712 -514.292602203 -514.292602203 Force two-norm initial, final = 0.853655 7.56256e-06 Force max component initial, final = 0.805092 3.78533e-06 Final line search alpha, max atom move = 1 3.78533e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60134 | 0.60134 | 0.60134 | 0.0 | 80.90 Neigh | 0.060524 | 0.060524 | 0.060524 | 0.0 | 8.14 Comm | 0.023105 | 0.023105 | 0.023105 | 0.0 | 3.11 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.09 Other | | 0.05754 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24772 ave 24772 max 24772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24772 Ave neighs/atom = 213.552 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003517 -514.19891 -514.19891 348.84402 126.67658 76.222062 843.63342 -514.19891 0 1003600 -514.20331 -514.20331 -3.1037805 39.375567 -29.806412 -18.880497 -514.20331 0 1003700 -514.20339 -514.20339 4.4092805 5.6320355 5.4776882 2.1181178 -514.20339 0 1003800 -514.20339 -514.20339 -1.0457772 -0.43322659 -3.9911146 1.2870096 -514.20339 0 1003900 -514.20339 -514.20339 0.51103717 1.6648391 -0.39668162 0.26495402 -514.20339 0 1004000 -514.20339 -514.20339 -0.19860249 -0.40152168 -0.32796134 0.13367555 -514.20339 0 1004100 -514.20339 -514.20339 0.0040308366 0.086542209 0.23932077 -0.31377047 -514.20339 0 1004200 -514.20339 -514.20339 0.048976942 0.13282235 0.15433195 -0.14022347 -514.20339 0 1004300 -514.20339 -514.20339 0.0048254237 0.0062489495 0.031584431 -0.02335711 -514.20339 0 1004400 -514.20339 -514.20339 4.7786442e-05 -7.0769658e-05 -7.1094459e-05 0.00028522344 -514.20339 0 1004500 -514.20339 -514.20339 6.7788904e-06 7.5137283e-05 -5.2721794e-06 -4.9528432e-05 -514.20339 0 1004523 -514.20339 -514.20339 -6.0297276e-05 1.2287671e-05 -5.8391758e-05 -0.00013478774 -514.20339 0 Loop time of 1.27376 on 1 procs for 1006 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.198909824 -514.203390524 -514.203390524 Force two-norm initial, final = 0.712656 1.17666e-07 Force max component initial, final = 0.668825 1.06868e-07 Final line search alpha, max atom move = 1 1.06868e-07 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0579 | 1.0579 | 1.0579 | 0.0 | 83.05 Neigh | 0.074026 | 0.074026 | 0.074026 | 0.0 | 5.81 Comm | 0.037553 | 0.037553 | 0.037553 | 0.0 | 2.95 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.09 Other | | 0.1029 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24764 ave 24764 max 24764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24764 Ave neighs/atom = 213.483 Neighbor list builds = 132 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004523 -514.1419 -514.1419 270.98097 144.66089 49.304829 618.9772 -514.1419 0 1004600 -514.14435 -514.14435 11.621268 26.597934 14.342562 -6.0766919 -514.14435 0 1004700 -514.1444 -514.1444 -3.6812246 -3.9524165 -1.4292009 -5.6620565 -514.1444 0 1004800 -514.1444 -514.1444 1.0892427 1.4063417 0.97970944 0.88167711 -514.1444 0 1004900 -514.1444 -514.1444 0.026366558 0.0045993875 0.19012295 -0.11562266 -514.1444 0 1004985 -514.1444 -514.1444 -0.00046521042 0.00089850839 -0.0017740542 -0.00052008539 -514.1444 0 Loop time of 0.584581 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 = -514.141896074 -514.144400373 -514.144400373 Force two-norm initial, final = 0.528947 6.80283e-06 Force max component initial, final = 0.491027 1.65924e-06 Final line search alpha, max atom move = 1 1.65924e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48064 | 0.48064 | 0.48064 | 0.0 | 82.22 Neigh | 0.038661 | 0.038661 | 0.038661 | 0.0 | 6.61 Comm | 0.017885 | 0.017885 | 0.017885 | 0.0 | 3.06 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.09 Other | | 0.04677 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24748 ave 24748 max 24748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24748 Ave neighs/atom = 213.345 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004985 -514.11256 -514.11256 163.67078 110.02348 22.354669 358.6342 -514.11256 0 1005000 -514.11312 -514.11312 -15.643879 -5.8037173 -9.4132239 -31.714696 -514.11312 0 1005100 -514.11343 -514.11343 -2.6314021 -4.6287801 0.31352664 -3.5789529 -514.11343 0 1005200 -514.11343 -514.11343 -1.2666186 -2.7523194 -1.234496 0.18695959 -514.11343 0 1005300 -514.11343 -514.11343 -2.1249124 -1.8155792 -1.9909287 -2.5682293 -514.11343 0 1005400 -514.11343 -514.11343 0.71686754 -0.81769529 2.2443743 0.72392364 -514.11343 0 1005500 -514.11343 -514.11343 -0.10583933 -0.095504025 0.061257941 -0.2832719 -514.11343 0 1005600 -514.11343 -514.11343 0.39127146 0.4349649 0.79640772 -0.057558244 -514.11343 0 1005670 -514.11343 -514.11343 -0.0074192009 0.02721266 -0.027949494 -0.021520769 -514.11343 0 Loop time of 0.838067 on 1 procs for 685 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.112562538 -514.113431025 -514.113431025 Force two-norm initial, final = 0.310943 6.92679e-05 Force max component initial, final = 0.28464 2.21897e-05 Final line search alpha, max atom move = 1 2.21897e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71169 | 0.71169 | 0.71169 | 0.0 | 84.92 Neigh | 0.032584 | 0.032584 | 0.032584 | 0.0 | 3.89 Comm | 0.02425 | 0.02425 | 0.02425 | 0.0 | 2.89 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.09 Other | | 0.06859 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24739 ave 24739 max 24739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24739 Ave neighs/atom = 213.267 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005670 -514.10854 -514.10854 35.849023 33.022579 -5.2033381 79.72783 -514.10854 0 1005700 -514.1086 -514.1086 0.10238806 -8.3770747 25.372612 -16.688373 -514.1086 0 1005800 -514.10861 -514.10861 2.7410408 2.7523303 2.7456484 2.7251435 -514.10861 0 1005900 -514.10862 -514.10862 1.4119892 -0.38581395 1.5791563 3.0426253 -514.10862 0 1006000 -514.10862 -514.10862 0.41726743 0.89661044 0.37291441 -0.017722551 -514.10862 0 1006085 -514.10862 -514.10862 -0.055273018 -0.053061192 -0.036399729 -0.076358133 -514.10862 0 Loop time of 0.531162 on 1 procs for 415 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.108544093 -514.108615802 -514.108615802 Force two-norm initial, final = 0.0728913 8.71972e-05 Force max component initial, final = 0.063297 6.06223e-05 Final line search alpha, max atom move = 1 6.06223e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45689 | 0.45689 | 0.45689 | 0.0 | 86.02 Neigh | 0.013112 | 0.013112 | 0.013112 | 0.0 | 2.47 Comm | 0.015251 | 0.015251 | 0.015251 | 0.0 | 2.87 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.11 Other | | 0.04523 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24723 ave 24723 max 24723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24723 Ave neighs/atom = 213.129 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 : 1006085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006085 -514.1291 -514.1291 -96.248139 -56.554826 -32.711085 -199.4785 -514.1291 0 1006100 -514.12933 -514.12933 0.028494068 19.070325 25.873384 -44.858227 -514.12933 0 1006200 -514.12945 -514.12945 1.8399611 22.48318 3.6391557 -20.602453 -514.12945 0 1006300 -514.12945 -514.12945 -0.11337384 -0.23737422 -0.9429357 0.8401884 -514.12945 0 1006400 -514.12945 -514.12945 -0.94957339 -0.67728831 -1.2925157 -0.87891621 -514.12945 0 1006500 -514.12945 -514.12945 0.035267681 0.20989081 -0.19031283 0.086225055 -514.12945 0 1006600 -514.12945 -514.12945 0.0003697724 -0.0002664999 0.00090513209 0.000470685 -514.12945 0 1006700 -514.12945 -514.12945 7.3662776e-07 2.1714403e-06 -2.0188349e-06 2.0572779e-06 -514.12945 0 1006800 -514.12945 -514.12945 -6.6036532e-08 -1.9205534e-07 -1.3321374e-07 1.2715948e-07 -514.12945 0 1006829 -514.12945 -514.12945 -1.3246245e-08 5.8664779e-07 3.9633969e-07 -1.0227262e-06 -514.12945 0 Loop time of 0.923695 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.129097395 -514.129450072 -514.129450072 Force two-norm initial, final = 0.176646 1.0022e-09 Force max component initial, final = 0.158378 8.11977e-10 Final line search alpha, max atom move = 1 8.11977e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79521 | 0.79521 | 0.79521 | 0.0 | 86.09 Neigh | 0.024488 | 0.024488 | 0.024488 | 0.0 | 2.65 Comm | 0.025744 | 0.025744 | 0.025744 | 0.0 | 2.79 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.09 Other | | 0.07717 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24715 ave 24715 max 24715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24715 Ave neighs/atom = 213.06 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006829 -514.17538 -514.17538 -215.61129 -125.37031 -58.47211 -462.99145 -514.17538 0 1006900 -514.17685 -514.17685 -5.0264126 116.2745 18.576138 -149.92988 -514.17685 0 1007000 -514.17696 -514.17696 1.6638353 7.2840223 -3.8118189 1.5193025 -514.17696 0 1007100 -514.17697 -514.17697 1.7528076 0.025887916 2.3426335 2.8899015 -514.17697 0 1007200 -514.17697 -514.17697 1.3850951 2.4295957 0.55655825 1.1691314 -514.17697 0 1007300 -514.17697 -514.17697 0.0069842785 0.0082267985 0.0066807918 0.0060452454 -514.17697 0 1007400 -514.17697 -514.17697 4.0435171e-05 4.3431067e-06 7.3723532e-05 4.3238875e-05 -514.17697 0 1007500 -514.17697 -514.17697 9.8459064e-07 -7.0043289e-06 9.2421716e-06 7.1592917e-07 -514.17697 0 1007600 -514.17697 -514.17697 -4.8705099e-08 -3.5615263e-06 -5.8358278e-06 9.2512387e-06 -514.17697 0 1007700 -514.17697 -514.17697 6.9778561e-08 1.5421887e-07 -2.0521009e-08 7.5637823e-08 -514.17697 0 1007703 -514.17697 -514.17697 -1.0865025e-08 -1.8829966e-08 7.7773587e-09 -2.1542468e-08 -514.17697 0 Loop time of 1.11411 on 1 procs for 874 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.175376722 -514.176968443 -514.176968443 Force two-norm initial, final = 0.403164 2.74214e-11 Force max component initial, final = 0.367533 1.70997e-11 Final line search alpha, max atom move = 1 1.70997e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93807 | 0.93807 | 0.93807 | 0.0 | 84.20 Neigh | 0.051243 | 0.051243 | 0.051243 | 0.0 | 4.60 Comm | 0.032163 | 0.032163 | 0.032163 | 0.0 | 2.89 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.02 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.09 Other | | 0.09138 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24719 ave 24719 max 24719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24719 Ave neighs/atom = 213.095 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007703 -514.24966 -514.24966 -313.41187 -151.15701 -83.024931 -706.05367 -514.24966 0 1007800 -514.25306 -514.25306 28.824425 12.408881 60.101305 13.963089 -514.25306 0 1007900 -514.25309 -514.25309 -4.165187 -11.694939 3.131709 -3.9323307 -514.25309 0 1008000 -514.25311 -514.25311 -1.6134445 1.5566889 -1.9941687 -4.4028538 -514.25311 0 1008100 -514.25311 -514.25311 -0.401613 0.34654346 -0.42627952 -1.1251029 -514.25311 0 1008200 -514.25311 -514.25311 -0.0045603437 0.0003670871 -0.0010861341 -0.012961984 -514.25311 0 1008300 -514.25311 -514.25311 0.0007501445 0.0016904964 -0.001253333 0.0018132701 -514.25311 0 1008400 -514.25311 -514.25311 5.9264008e-07 -1.3342319e-05 3.5995397e-05 -2.0875157e-05 -514.25311 0 1008500 -514.25311 -514.25311 -8.3043511e-09 -4.9679053e-09 4.2613719e-09 -2.420652e-08 -514.25311 0 1008550 -514.25311 -514.25311 -4.1751537e-08 -2.5299687e-08 -2.5781782e-08 -7.4173142e-08 -514.25311 0 Loop time of 1.10601 on 1 procs for 847 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.24966129 -514.253106514 -514.253106514 Force two-norm initial, final = 0.606014 6.82419e-11 Force max component initial, final = 0.560265 5.88523e-11 Final line search alpha, max atom move = 1 5.88523e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90123 | 0.90123 | 0.90123 | 0.0 | 81.48 Neigh | 0.082647 | 0.082647 | 0.082647 | 0.0 | 7.47 Comm | 0.03362 | 0.03362 | 0.03362 | 0.0 | 3.04 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.09 Other | | 0.08731 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24731 ave 24731 max 24731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24731 Ave neighs/atom = 213.198 Neighbor list builds = 147 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008550 -514.35433 -514.35433 -391.83847 -136.9114 -107.37874 -931.22527 -514.35433 0 1008600 -514.35943 -514.35943 -31.266965 -91.839668 -57.55086 55.589634 -514.35943 0 1008700 -514.35984 -514.35984 -5.1557657 -0.82907157 -0.92557499 -13.712651 -514.35984 0 1008800 -514.35986 -514.35986 4.1934141 1.7576047 5.1318827 5.6907549 -514.35986 0 1008900 -514.35986 -514.35986 -0.0029646219 -2.5853032 1.4851468 1.0912625 -514.35986 0 1009000 -514.35986 -514.35986 -0.031291907 -0.056687185 0.027807588 -0.064996125 -514.35986 0 1009100 -514.35986 -514.35986 -0.1003971 -0.10582095 -0.080553855 -0.1148165 -514.35986 0 1009200 -514.35986 -514.35986 -0.0017926138 -0.0044846222 -0.0011693278 0.00027610875 -514.35986 0 1009236 -514.35986 -514.35986 -0.00044659016 0.0039415044 -0.0029510034 -0.0023302715 -514.35986 0 Loop time of 0.880193 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.354327311 -514.35986183 -514.35986183 Force two-norm initial, final = 0.789417 4.53129e-06 Force max component initial, final = 0.738539 3.12407e-06 Final line search alpha, max atom move = 1 3.12407e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72382 | 0.72382 | 0.72382 | 0.0 | 82.23 Neigh | 0.059634 | 0.059634 | 0.059634 | 0.0 | 6.78 Comm | 0.02624 | 0.02624 | 0.02624 | 0.0 | 2.98 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.09 Other | | 0.06951 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24751 ave 24751 max 24751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24751 Ave neighs/atom = 213.371 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009236 -514.49056 -514.49056 -446.19162 -88.275482 -126.66567 -1123.6337 -514.49056 0 1009300 -514.49739 -514.49739 -165.59092 -31.431119 -375.02651 -90.315132 -514.49739 0 1009400 -514.49789 -514.49789 1.9250424 5.0158676 3.3497982 -2.5905386 -514.49789 0 1009500 -514.49791 -514.49791 -0.68582112 0.81112741 5.5924269 -8.4610177 -514.49791 0 1009600 -514.49791 -514.49791 -1.35319 -1.098836 -1.5324064 -1.4283276 -514.49791 0 1009700 -514.49791 -514.49791 -0.038196197 -0.020485209 -0.010497009 -0.083606372 -514.49791 0 1009800 -514.49791 -514.49791 -0.00058967895 -0.0026807107 0.0012279377 -0.00031626385 -514.49791 0 1009802 -514.49791 -514.49791 -0.0068703292 -0.0054569496 -0.01189998 -0.0032540582 -514.49791 0 Loop time of 0.764543 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.49055953 -514.497911013 -514.497911013 Force two-norm initial, final = 0.944315 1.08202e-05 Force max component initial, final = 0.890553 9.4254e-06 Final line search alpha, max atom move = 1 9.4254e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59869 | 0.59869 | 0.59869 | 0.0 | 78.31 Neigh | 0.084064 | 0.084064 | 0.084064 | 0.0 | 11.00 Comm | 0.023728 | 0.023728 | 0.023728 | 0.0 | 3.10 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.08 Other | | 0.05729 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24755 ave 24755 max 24755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24755 Ave neighs/atom = 213.405 Neighbor list builds = 158 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009802 -514.65637 -514.65637 -465.81394 -6.7888128 -133.42501 -1257.228 -514.65637 0 1009900 -514.66454 -514.66454 -43.984463 -95.44406 -115.5177 79.008368 -514.66454 0 1010000 -514.66472 -514.66472 4.804109 1.3619282 1.8470601 11.203339 -514.66472 0 1010100 -514.66473 -514.66473 3.5181183 4.7246027 2.51689 3.3128622 -514.66473 0 1010200 -514.66473 -514.66473 -0.2110052 0.11189965 -0.3325352 -0.41238004 -514.66473 0 1010300 -514.66473 -514.66473 -0.029578113 -0.0720543 -0.05033742 0.033657382 -514.66473 0 1010400 -514.66473 -514.66473 -0.022542322 -0.023679135 -0.024606984 -0.019340848 -514.66473 0 1010500 -514.66473 -514.66473 -0.010441753 -0.01486477 -0.00647083 -0.0099896607 -514.66473 0 1010596 -514.66473 -514.66473 6.3772189e-08 -2.9138704e-06 -2.9076813e-06 6.0128683e-06 -514.66473 0 Loop time of 1.01192 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.656369209 -514.664728223 -514.664728223 Force two-norm initial, final = 1.05186 8.529e-09 Force max component initial, final = 0.995737 4.76216e-09 Final line search alpha, max atom move = 1 4.76216e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83725 | 0.83725 | 0.83725 | 0.0 | 82.74 Neigh | 0.063337 | 0.063337 | 0.063337 | 0.0 | 6.26 Comm | 0.030126 | 0.030126 | 0.030126 | 0.0 | 2.98 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.09 Other | | 0.08011 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24767 ave 24767 max 24767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24767 Ave neighs/atom = 213.509 Neighbor list builds = 120 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010596 -514.84522 -514.84522 -446.89343 93.764042 -122.14287 -1312.3015 -514.84522 0 1010600 -514.8494 -514.8494 -1198.3799 -1711.9872 -664.90948 -1218.2431 -514.8494 0 1010700 -514.85347 -514.85347 -33.487996 -2.3079213 -65.382142 -32.773926 -514.85347 0 1010800 -514.85353 -514.85353 1.0109698 0.38631938 0.97970178 1.6668882 -514.85353 0 1010900 -514.85353 -514.85353 -0.16190712 0.31028652 -0.36510565 -0.43090222 -514.85353 0 1011000 -514.85353 -514.85353 -0.013363997 -0.016837941 -0.010247812 -0.013006238 -514.85353 0 1011100 -514.85353 -514.85353 5.2254643e-06 -0.00029156453 -0.00042423972 0.00073148064 -514.85353 0 1011200 -514.85353 -514.85353 -6.6053626e-07 -2.384315e-06 -5.9855984e-06 6.3883045e-06 -514.85353 0 1011298 -514.85353 -514.85353 5.6602644e-08 5.5972085e-08 3.6463325e-08 7.7372524e-08 -514.85353 0 Loop time of 0.836483 on 1 procs for 702 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 = -514.845223454 -514.853527612 -514.853527612 Force two-norm initial, final = 1.09862 8.65243e-11 Force max component initial, final = 1.03865 6.12409e-11 Final line search alpha, max atom move = 1 6.12409e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71446 | 0.71446 | 0.71446 | 0.0 | 85.41 Neigh | 0.02938 | 0.02938 | 0.02938 | 0.0 | 3.51 Comm | 0.024363 | 0.024363 | 0.024363 | 0.0 | 2.91 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.10 Other | | 0.06728 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24816 ave 24816 max 24816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24816 Ave neighs/atom = 213.931 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011298 -515.04627 -515.04627 -399.62585 181.02198 -94.870908 -1285.0286 -515.04627 0 1011300 -515.0466 -515.0466 -182.82656 -316.12778 -279.51391 47.162024 -515.0466 0 1011400 -515.05357 -515.05357 21.411064 24.869205 -4.8504759 44.214463 -515.05357 0 1011500 -515.05362 -515.05362 -0.81580009 -1.1964165 -1.4988517 0.24786789 -515.05362 0 1011600 -515.05362 -515.05362 -2.9014917 -2.7065693 0.69656117 -6.6944669 -515.05362 0 1011700 -515.05362 -515.05362 -0.0047757052 -0.050799229 -0.078866122 0.11533824 -515.05362 0 1011800 -515.05362 -515.05362 0.00083931664 -0.00090158563 -0.0040131584 0.0074326939 -515.05362 0 1011900 -515.05362 -515.05362 0.00013681836 0.00022698672 0.00020143768 -1.7969303e-05 -515.05362 0 1012000 -515.05362 -515.05362 -8.8608967e-06 7.5013254e-07 -2.2101031e-05 -5.2317913e-06 -515.05362 0 1012096 -515.05362 -515.05362 -2.0202107e-08 -4.1343471e-08 -2.0800553e-08 1.537702e-09 -515.05362 0 Loop time of 0.974231 on 1 procs for 798 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.04627277 -515.053618902 -515.053618902 Force two-norm initial, final = 1.08144 4.41873e-11 Force max component initial, final = 1.01646 3.2681e-11 Final line search alpha, max atom move = 1 3.2681e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80802 | 0.80802 | 0.80802 | 0.0 | 82.94 Neigh | 0.061042 | 0.061042 | 0.061042 | 0.0 | 6.27 Comm | 0.028704 | 0.028704 | 0.028704 | 0.0 | 2.95 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.08 Other | | 0.07546 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24836 ave 24836 max 24836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24836 Ave neighs/atom = 214.103 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012096 -515.24617 -515.24617 -341.8899 222.04966 -58.127272 -1189.5921 -515.24617 0 1012100 -515.24958 -515.24958 -426.39384 -548.09228 238.416 -969.50523 -515.24958 0 1012200 -515.25191 -515.25191 68.201041 106.02919 39.989466 58.584471 -515.25191 0 1012300 -515.25205 -515.25205 -2.72027 0.43293544 -5.8945902 -2.6991552 -515.25205 0 1012400 -515.25205 -515.25205 -0.53633486 -0.97273495 1.5294614 -2.1657311 -515.25205 0 1012500 -515.25205 -515.25205 0.11898031 0.030264311 1.120293 -0.7936164 -515.25205 0 1012600 -515.25205 -515.25205 0.059019544 0.083430687 0.073443425 0.02018452 -515.25205 0 1012700 -515.25205 -515.25205 0.0013028618 0.0014943309 0.00079448115 0.0016197733 -515.25205 0 1012782 -515.25205 -515.25205 0.0015260058 0.0014451982 0.0008489814 0.0022838378 -515.25205 0 Loop time of 0.908004 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.246169022 -515.252052986 -515.252052986 Force two-norm initial, final = 1.00676 2.24584e-06 Force max component initial, final = 0.940515 1.8059e-06 Final line search alpha, max atom move = 1 1.8059e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74674 | 0.74674 | 0.74674 | 0.0 | 82.24 Neigh | 0.061937 | 0.061937 | 0.061937 | 0.0 | 6.82 Comm | 0.026928 | 0.026928 | 0.026928 | 0.0 | 2.97 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.09 Other | | 0.07145 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24855 ave 24855 max 24855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24855 Ave neighs/atom = 214.267 Neighbor list builds = 118 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012782 -515.43124 -515.43124 -283.95576 205.15696 -13.051716 -1043.9725 -515.43124 0 1012800 -515.43487 -515.43487 186.66738 86.067788 195.16349 278.77088 -515.43487 0 1012900 -515.4355 -515.4355 5.1753985 6.1412466 3.987376 5.3975729 -515.4355 0 1013000 -515.4355 -515.4355 0.55592279 1.8195722 0.43189225 -0.58369609 -515.4355 0 1013100 -515.4355 -515.4355 0.19993731 0.19793746 0.26410922 0.13776524 -515.4355 0 1013200 -515.4355 -515.4355 0.26488641 0.13075098 0.1922974 0.47161086 -515.4355 0 1013300 -515.4355 -515.4355 0.088651204 0.00096599729 0.20602527 0.058962341 -515.4355 0 1013400 -515.4355 -515.4355 0.067371671 0.035101369 0.07795347 0.089060175 -515.4355 0 1013500 -515.4355 -515.4355 0.00037666225 0.00037518278 0.00042893433 0.00032586964 -515.4355 0 1013600 -515.4355 -515.4355 6.4468732e-06 6.6112966e-06 6.1123127e-06 6.6170104e-06 -515.4355 0 1013656 -515.4355 -515.4355 -1.3943382e-10 2.6514466e-10 3.8069899e-09 -4.490436e-09 -515.4355 0 Loop time of 1.08632 on 1 procs for 874 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.431236057 -515.435504337 -515.435504337 Force two-norm initial, final = 0.884222 2.06241e-11 Force max component initial, final = 0.825077 5.08977e-12 Final line search alpha, max atom move = 1 5.08977e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93058 | 0.93058 | 0.93058 | 0.0 | 85.66 Neigh | 0.034452 | 0.034452 | 0.034452 | 0.0 | 3.17 Comm | 0.031114 | 0.031114 | 0.031114 | 0.0 | 2.86 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.09 Other | | 0.08901 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24839 ave 24839 max 24839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24839 Ave neighs/atom = 214.129 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013656 -515.58912 -515.58912 -229.23607 131.9577 40.216596 -859.8825 -515.58912 0 1013700 -515.59171 -515.59171 -52.650865 -26.975311 -29.245281 -101.732 -515.59171 0 1013800 -515.59186 -515.59186 2.919961 2.4617693 1.7431891 4.5549245 -515.59186 0 1013900 -515.59187 -515.59187 1.0401822 1.7960137 0.57307656 0.75145631 -515.59187 0 1014000 -515.59187 -515.59187 0.71362446 0.66224104 0.56829022 0.91034213 -515.59187 0 1014100 -515.59187 -515.59187 -0.010500209 -0.0053112442 -0.013248548 -0.012940834 -515.59187 0 1014200 -515.59187 -515.59187 -0.0014791151 -0.00057493717 -0.0023627524 -0.0014996557 -515.59187 0 1014300 -515.59187 -515.59187 -3.3819849e-05 5.9168912e-06 -7.1519883e-05 -3.5856555e-05 -515.59187 0 1014327 -515.59187 -515.59187 1.1104637e-06 -4.3698523e-06 8.3582464e-06 -6.5700293e-07 -515.59187 0 Loop time of 0.846851 on 1 procs for 671 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.589124757 -515.591865976 -515.591865976 Force two-norm initial, final = 0.723982 7.60329e-09 Force max component initial, final = 0.679398 6.60263e-09 Final line search alpha, max atom move = 1 6.60263e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70614 | 0.70614 | 0.70614 | 0.0 | 83.38 Neigh | 0.047014 | 0.047014 | 0.047014 | 0.0 | 5.55 Comm | 0.025307 | 0.025307 | 0.025307 | 0.0 | 2.99 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.09 Other | | 0.06742 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 Neighbor list builds = 89 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014327 -515.71008 -515.71008 -178.83996 13.584309 99.920842 -650.02505 -515.71008 0 1014400 -515.71154 -515.71154 -12.175275 -27.763066 -0.88725266 -7.8755076 -515.71154 0 1014500 -515.71156 -515.71156 -5.2758521 -2.0870685 -4.3101442 -9.4303437 -515.71156 0 1014600 -515.71157 -515.71157 0.69519752 0.55394441 0.83324827 0.69839988 -515.71157 0 1014700 -515.71157 -515.71157 -0.003069207 0.049006928 -0.066333617 0.0081190678 -515.71157 0 1014800 -515.71157 -515.71157 -3.7108149e-05 -0.0001931662 -0.0003245993 0.00040644104 -515.71157 0 1014900 -515.71157 -515.71157 -4.8130611e-07 -1.00475e-05 1.1104121e-05 -2.5005394e-06 -515.71157 0 1015000 -515.71157 -515.71157 4.7143334e-09 -7.7194161e-10 6.3653213e-09 8.5496207e-09 -515.71157 0 1015004 -515.71157 -515.71157 -4.7034232e-09 -1.1443637e-08 -1.445004e-09 -1.2216283e-09 -515.71157 0 Loop time of 0.841135 on 1 procs for 677 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 = -515.710081789 -515.711569507 -515.711569507 Force two-norm initial, final = 0.546463 1.40801e-11 Force max component initial, final = 0.513486 9.03796e-12 Final line search alpha, max atom move = 1 9.03796e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70605 | 0.70605 | 0.70605 | 0.0 | 83.94 Neigh | 0.042478 | 0.042478 | 0.042478 | 0.0 | 5.05 Comm | 0.024398 | 0.024398 | 0.024398 | 0.0 | 2.90 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.08 Other | | 0.06733 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 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 : 1015004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015004 -515.78796 -515.78796 -132.04657 -130.71989 163.1511 -428.57093 -515.78796 0 1015100 -515.78857 -515.78857 -0.34756864 -9.4137492 12.000879 -3.6298362 -515.78857 0 1015200 -515.78858 -515.78858 2.0403993 3.2965915 -0.23365079 3.0582572 -515.78858 0 1015300 -515.78858 -515.78858 0.1583043 2.1627915 -1.8675069 0.17962835 -515.78858 0 1015400 -515.78858 -515.78858 0.11392797 0.11477732 -0.0034467514 0.23045332 -515.78858 0 1015500 -515.78858 -515.78858 5.6041669e-05 1.9876274e-05 9.7916204e-05 5.0332528e-05 -515.78858 0 1015558 -515.78858 -515.78858 2.9389887e-06 9.455725e-06 -3.0862801e-06 2.4475213e-06 -515.78858 0 Loop time of 0.718002 on 1 procs for 554 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.787958711 -515.788576439 -515.788576439 Force two-norm initial, final = 0.39218 3.15567e-08 Force max component initial, final = 0.338501 7.46794e-09 Final line search alpha, max atom move = 1 7.46794e-09 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60317 | 0.60317 | 0.60317 | 0.0 | 84.01 Neigh | 0.036097 | 0.036097 | 0.036097 | 0.0 | 5.03 Comm | 0.02055 | 0.02055 | 0.02055 | 0.0 | 2.86 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.08 Other | | 0.05748 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24900 ave 24900 max 24900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24900 Ave neighs/atom = 214.655 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015558 -515.82076 -515.82076 -86.576282 -276.85314 226.24338 -209.11908 -515.82076 0 1015600 -515.8209 -515.8209 -2.6757016 -6.3788588 -5.86123 4.2129841 -515.8209 0 1015700 -515.82091 -515.82091 -0.68471775 -0.41419032 -0.70840454 -0.93155839 -515.82091 0 1015800 -515.82091 -515.82091 -0.44515147 -0.99616622 -0.19005435 -0.14923384 -515.82091 0 1015900 -515.82091 -515.82091 -0.036672368 -0.02440422 -0.11804124 0.032428358 -515.82091 0 1015986 -515.82091 -515.82091 9.748596e-05 -0.00050664055 0.0045623808 -0.0037632824 -515.82091 0 Loop time of 0.517 on 1 procs for 428 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.820755357 -515.820912724 -515.820912724 Force two-norm initial, final = 0.330968 4.69922e-06 Force max component initial, final = 0.218649 3.60256e-06 Final line search alpha, max atom move = 1 3.60256e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4455 | 0.4455 | 0.4455 | 0.0 | 86.17 Neigh | 0.015085 | 0.015085 | 0.015085 | 0.0 | 2.92 Comm | 0.014422 | 0.014422 | 0.014422 | 0.0 | 2.79 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.09 Other | | 0.04144 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015986 -515.8106 -515.8106 -42.777939 -404.46042 281.00762 -4.8810206 -515.8106 0 1016000 -515.81066 -515.81066 -1.0784054 -3.6596318 3.740346 -3.3159306 -515.81066 0 1016100 -515.81066 -515.81066 0.39687292 0.6916576 -0.90768286 1.406644 -515.81066 0 1016200 -515.81066 -515.81066 -1.0677421 -0.43920632 -1.074171 -1.6898488 -515.81066 0 1016300 -515.81066 -515.81066 0.53194726 0.53657722 0.61957522 0.43968935 -515.81066 0 1016400 -515.81066 -515.81066 -0.0044005232 -0.081403077 0.0064466816 0.061754825 -515.81066 0 1016500 -515.81066 -515.81066 -0.00084882217 -0.00097456458 -0.00088289412 -0.0006890078 -515.81066 0 1016502 -515.81066 -515.81066 -2.5024268e-06 1.9154846e-05 1.7740132e-05 -4.4402259e-05 -515.81066 0 Loop time of 0.581778 on 1 procs for 516 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 = -515.810596885 -515.810656923 -515.810656923 Force two-norm initial, final = 0.38937 8.52752e-08 Force max component initial, final = 0.319411 3.50643e-08 Final line search alpha, max atom move = 1 3.50643e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51682 | 0.51682 | 0.51682 | 0.0 | 88.83 Neigh | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.20 Comm | 0.015463 | 0.015463 | 0.015463 | 0.0 | 2.66 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.10 Other | | 0.04759 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24880 ave 24880 max 24880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24880 Ave neighs/atom = 214.483 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 : 1016502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016502 -515.76317 -515.76317 -0.95044409 -497.02296 320.16318 174.00844 -515.76317 0 1016600 -515.76339 -515.76339 -0.29783261 -1.0958075 5.0370684 -4.8347587 -515.76339 0 1016700 -515.76339 -515.76339 0.3883373 -0.52348266 0.87064302 0.81785154 -515.76339 0 1016800 -515.76339 -515.76339 0.16575537 0.50147008 -0.66638288 0.6621789 -515.76339 0 1016900 -515.76339 -515.76339 -0.0048283604 -0.0033066886 -0.0047132911 -0.0064651016 -515.76339 0 1017000 -515.76339 -515.76339 -0.00035146717 -0.00031038267 -0.00034818218 -0.00039583664 -515.76339 0 1017100 -515.76339 -515.76339 5.4271299e-07 8.5735525e-07 6.5729976e-07 1.1348397e-07 -515.76339 0 1017144 -515.76339 -515.76339 -4.1424351e-08 1.0132366e-08 -1.0370024e-07 -3.0705178e-08 -515.76339 0 Loop time of 0.728679 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.763169318 -515.763392812 -515.763392812 Force two-norm initial, final = 0.490457 1.95294e-10 Force max component initial, final = 0.392501 8.18789e-11 Final line search alpha, max atom move = 1 8.18789e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62779 | 0.62779 | 0.62779 | 0.0 | 86.16 Neigh | 0.022097 | 0.022097 | 0.022097 | 0.0 | 3.03 Comm | 0.020343 | 0.020343 | 0.020343 | 0.0 | 2.79 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.10 Other | | 0.05761 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24881 ave 24881 max 24881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24881 Ave neighs/atom = 214.491 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017144 -515.68684 -515.68684 40.447427 -541.43953 340.70396 322.07785 -515.68684 0 1017200 -515.68735 -515.68735 8.2047377 -0.45698059 14.457537 10.613657 -515.68735 0 1017300 -515.68736 -515.68736 0.17689041 0.0059856058 0.74127929 -0.21659368 -515.68736 0 1017400 -515.68736 -515.68736 -0.94877549 -1.2476028 -1.5394146 -0.059309073 -515.68736 0 1017500 -515.68736 -515.68736 -0.029460964 -0.40309309 0.39042442 -0.075714226 -515.68736 0 1017600 -515.68736 -515.68736 -0.00086677204 0.015315818 0.0015141204 -0.019430255 -515.68736 0 1017700 -515.68736 -515.68736 -1.6857303e-06 -6.3332334e-05 3.7551886e-05 2.0723257e-05 -515.68736 0 1017800 -515.68736 -515.68736 -4.9188307e-07 -4.1035884e-07 -5.6002529e-07 -5.052651e-07 -515.68736 0 1017878 -515.68736 -515.68736 -3.3840578e-08 -2.9569266e-08 -4.1284106e-08 -3.0668362e-08 -515.68736 0 Loop time of 0.867237 on 1 procs for 734 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.686838467 -515.687362128 -515.687362128 Force two-norm initial, final = 0.574393 6.35915e-11 Force max component initial, final = 0.42758 3.25981e-11 Final line search alpha, max atom move = 1 3.25981e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75037 | 0.75037 | 0.75037 | 0.0 | 86.52 Neigh | 0.022815 | 0.022815 | 0.022815 | 0.0 | 2.63 Comm | 0.024068 | 0.024068 | 0.024068 | 0.0 | 2.78 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.08 Other | | 0.06909 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24866 ave 24866 max 24866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24866 Ave neighs/atom = 214.362 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017878 -515.59162 -515.59162 82.774438 -531.2374 341.55425 438.00646 -515.59162 0 1017900 -515.59239 -515.59239 9.3829185 6.115822 0.96069752 21.072236 -515.59239 0 1018000 -515.59245 -515.59245 -4.6021574 -11.318755 0.35665205 -2.8443692 -515.59245 0 1018100 -515.59246 -515.59246 -6.7652638 -10.181975 -6.9906392 -3.1231767 -515.59246 0 1018200 -515.59246 -515.59246 -1.2820997 -2.09479 -1.3478639 -0.40364521 -515.59246 0 1018300 -515.59246 -515.59246 1.9688033 3.2425666 1.2945232 1.3693202 -515.59246 0 1018400 -515.59246 -515.59246 -0.28126834 -1.4223831 0.15352382 0.42505428 -515.59246 0 1018500 -515.59246 -515.59246 -0.38239684 -0.21119822 -0.082299238 -0.85369306 -515.59246 0 1018600 -515.59246 -515.59246 -0.020740833 0.019255346 0.063922325 -0.14540017 -515.59246 0 1018617 -515.59246 -515.59246 0.094512715 0.0988648 0.18740246 -0.0027291145 -515.59246 0 Loop time of 0.896232 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 = -515.591617056 -515.592463312 -515.592463312 Force two-norm initial, final = 0.620513 0.000169197 Force max component initial, final = 0.41954 0.000147987 Final line search alpha, max atom move = 1 0.000147987 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77856 | 0.77856 | 0.77856 | 0.0 | 86.87 Neigh | 0.019797 | 0.019797 | 0.019797 | 0.0 | 2.21 Comm | 0.02496 | 0.02496 | 0.02496 | 0.0 | 2.78 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.09 Other | | 0.07187 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24870 ave 24870 max 24870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24870 Ave neighs/atom = 214.397 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018617 -515.48812 -515.48812 126.97249 -466.61763 323.58975 523.94537 -515.48812 0 1018700 -515.48923 -515.48923 -6.2504236 0.10696643 -17.61752 -1.2407174 -515.48923 0 1018800 -515.48923 -515.48923 -0.11076037 0.17945771 -0.45469615 -0.057042668 -515.48923 0 1018900 -515.48923 -515.48923 0.016601997 -0.099984285 -0.36609305 0.51588332 -515.48923 0 1018941 -515.48923 -515.48923 -0.016344314 -0.047853719 0.0023406498 -0.0035198718 -515.48923 0 Loop time of 0.424521 on 1 procs for 324 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.488123673 -515.489229958 -515.489229958 Force two-norm initial, final = 0.627402 4.46632e-05 Force max component initial, final = 0.413812 3.78074e-05 Final line search alpha, max atom move = 1 3.78074e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35632 | 0.35632 | 0.35632 | 0.0 | 83.93 Neigh | 0.021425 | 0.021425 | 0.021425 | 0.0 | 5.05 Comm | 0.012016 | 0.012016 | 0.012016 | 0.0 | 2.83 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.08 Other | | 0.0343 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24870 ave 24870 max 24870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24870 Ave neighs/atom = 214.397 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018941 -515.38658 -515.38658 168.01403 -359.78307 288.46686 575.35828 -515.38658 0 1019000 -515.38778 -515.38778 0.30767378 10.121727 -11.251024 2.0523186 -515.38778 0 1019100 -515.38782 -515.38782 0.62592325 1.6688771 1.491862 -1.2829694 -515.38782 0 1019200 -515.38782 -515.38782 0.38596067 0.1833833 0.60743869 0.36706003 -515.38782 0 1019300 -515.38782 -515.38782 0.18552418 0.56301526 1.2747274 -1.2811701 -515.38782 0 1019400 -515.38782 -515.38782 0.038669759 0.0096108178 0.052888504 0.053509955 -515.38782 0 1019500 -515.38782 -515.38782 -7.5079649e-05 8.0247224e-05 0.0015941258 -0.001899612 -515.38782 0 1019600 -515.38782 -515.38782 -6.8943722e-06 -2.576393e-05 -9.4881658e-05 9.9962472e-05 -515.38782 0 1019700 -515.38782 -515.38782 9.0587066e-07 5.225405e-07 5.6052849e-07 1.634543e-06 -515.38782 0 1019723 -515.38782 -515.38782 -1.4277546e-08 -7.3591446e-08 5.4995586e-08 -2.4236779e-08 -515.38782 0 Loop time of 0.900833 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 = -515.386581824 -515.387815942 -515.387815942 Force two-norm initial, final = 0.601478 8.0725e-11 Force max component initial, final = 0.45447 5.81472e-11 Final line search alpha, max atom move = 1 5.81472e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78003 | 0.78003 | 0.78003 | 0.0 | 86.59 Neigh | 0.022556 | 0.022556 | 0.022556 | 0.0 | 2.50 Comm | 0.025284 | 0.025284 | 0.025284 | 0.0 | 2.81 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.10 Other | | 0.07187 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24869 ave 24869 max 24869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24869 Ave neighs/atom = 214.388 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019723 -515.2958 -515.2958 195.86245 -234.61075 240.14272 582.05537 -515.2958 0 1019800 -515.29695 -515.29695 19.616617 3.1579219 22.89326 32.79867 -515.29695 0 1019900 -515.29698 -515.29698 -13.253113 -1.868159 -29.430247 -8.4609324 -515.29698 0 1020000 -515.29698 -515.29698 -0.85775632 -0.83973118 -0.83600015 -0.89753764 -515.29698 0 1020100 -515.29698 -515.29698 0.068744247 0.010835445 0.53239123 -0.33699394 -515.29698 0 1020200 -515.29698 -515.29698 0.0031178841 0.00096347899 -7.077642e-06 0.008397251 -515.29698 0 1020216 -515.29698 -515.29698 0.0031919244 -0.019673161 0.023623325 0.0056256083 -515.29698 0 Loop time of 0.664521 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.295804169 -515.296981468 -515.296981468 Force two-norm initial, final = 0.549377 2.50421e-05 Force max component initial, final = 0.459828 1.86649e-05 Final line search alpha, max atom move = 1 1.86649e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53839 | 0.53839 | 0.53839 | 0.0 | 81.02 Neigh | 0.052929 | 0.052929 | 0.052929 | 0.0 | 7.97 Comm | 0.020035 | 0.020035 | 0.020035 | 0.0 | 3.01 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.09 Other | | 0.05241 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24857 ave 24857 max 24857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24857 Ave neighs/atom = 214.284 Neighbor list builds = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020216 -515.22252 -515.22252 197.66451 -127.94198 182.21583 538.71968 -515.22252 0 1020300 -515.22344 -515.22344 1.5688171 15.240722 8.4425385 -18.976809 -515.22344 0 1020400 -515.22345 -515.22345 -1.0864914 -1.5525955 -0.44920303 -1.2576756 -515.22345 0 1020500 -515.22345 -515.22345 0.0003923746 0.0017040932 0.00096830918 -0.0014952786 -515.22345 0 1020600 -515.22345 -515.22345 2.031495e-06 0.00024489492 -0.00023530742 -3.4930104e-06 -515.22345 0 1020692 -515.22345 -515.22345 1.8026813e-08 5.8954631e-08 2.139895e-08 -2.6273144e-08 -515.22345 0 Loop time of 0.589216 on 1 procs for 476 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.22252261 -515.2234541 -515.2234541 Force two-norm initial, final = 0.475954 6.30955e-11 Force max component initial, final = 0.425666 4.65931e-11 Final line search alpha, max atom move = 1 4.65931e-11 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49119 | 0.49119 | 0.49119 | 0.0 | 83.36 Neigh | 0.032609 | 0.032609 | 0.032609 | 0.0 | 5.53 Comm | 0.017633 | 0.017633 | 0.017633 | 0.0 | 2.99 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.09 Other | | 0.04713 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24853 ave 24853 max 24853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24853 Ave neighs/atom = 214.25 Neighbor list builds = 59 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020692 -515.17123 -515.17123 172.33202 -53.016529 119.03007 450.98252 -515.17123 0 1020700 -515.17163 -515.17163 -41.940298 -12.020407 -37.325198 -76.475289 -515.17163 0 1020800 -515.17181 -515.17181 -2.5191676 -0.45565785 3.2986864 -10.400531 -515.17181 0 1020900 -515.17181 -515.17181 0.012110933 1.4389171 -1.3356299 -0.066954377 -515.17181 0 1021000 -515.17181 -515.17181 -1.1804465 -2.1141225 -2.3319806 0.90476361 -515.17181 0 1021100 -515.17181 -515.17181 0.021954547 -0.00015538149 0.042213938 0.023805083 -515.17181 0 1021161 -515.17181 -515.17181 -0.00035927365 0.00066045736 -0.0010629378 -0.00067534054 -515.17181 0 Loop time of 0.549307 on 1 procs for 469 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.171231639 -515.171808187 -515.171808187 Force two-norm initial, final = 0.381224 1.30827e-06 Force max component initial, final = 0.356404 8.40156e-07 Final line search alpha, max atom move = 1 8.40156e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45821 | 0.45821 | 0.45821 | 0.0 | 83.42 Neigh | 0.032037 | 0.032037 | 0.032037 | 0.0 | 5.83 Comm | 0.015739 | 0.015739 | 0.015739 | 0.0 | 2.87 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.08 Other | | 0.0428 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24856 ave 24856 max 24856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24856 Ave neighs/atom = 214.276 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021161 -515.14427 -515.14427 124.29269 -9.0493552 53.892898 328.03453 -515.14427 0 1021200 -515.14449 -515.14449 -19.586894 0.98799179 -37.474745 -22.27393 -515.14449 0 1021300 -515.14451 -515.14451 0.22243994 0.38428871 0.14653454 0.13649657 -515.14451 0 1021400 -515.14451 -515.14451 0.03350195 0.040268411 0.0004648175 0.05977262 -515.14451 0 1021494 -515.14451 -515.14451 0.0060200687 0.0073448428 0.0010718005 0.0096435629 -515.14451 0 Loop time of 0.412647 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 = -515.144270404 -515.144512214 -515.144512214 Force two-norm initial, final = 0.267423 1.4441e-05 Force max component initial, final = 0.25928 7.62216e-06 Final line search alpha, max atom move = 1 7.62216e-06 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34902 | 0.34902 | 0.34902 | 0.0 | 84.58 Neigh | 0.016832 | 0.016832 | 0.016832 | 0.0 | 4.08 Comm | 0.012267 | 0.012267 | 0.012267 | 0.0 | 2.97 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.12 Other | | 0.03397 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 214.207 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 : 1021494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021494 -515.14233 -515.14233 58.236381 7.88039 -11.676999 178.50575 -515.14233 0 1021500 -515.14235 -515.14235 6.4578327 -9.1070795 12.322772 16.157805 -515.14235 0 1021600 -515.14238 -515.14238 3.4252099 2.9949949 3.1651614 4.1154735 -515.14238 0 1021700 -515.14238 -515.14238 -0.066813577 0.62123374 -0.29872964 -0.52294482 -515.14238 0 1021800 -515.14238 -515.14238 -0.30362072 -0.18877475 -0.4252402 -0.2968472 -515.14238 0 1021900 -515.14238 -515.14238 -0.029744353 -0.098022568 -0.045738001 0.054527509 -515.14238 0 1022000 -515.14238 -515.14238 -1.5571744e-05 -7.3052115e-06 -1.3100755e-05 -2.6309266e-05 -515.14238 0 1022100 -515.14238 -515.14238 -5.5073824e-06 -4.3299953e-06 -5.5283461e-06 -6.6638057e-06 -515.14238 0 1022190 -515.14238 -515.14238 2.4557333e-09 -1.6435918e-08 1.6324958e-08 7.4781606e-09 -515.14238 0 Loop time of 0.822615 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 = -515.142325264 -515.142375333 -515.142375333 Force two-norm initial, final = 0.142962 2.40597e-11 Force max component initial, final = 0.141107 1.2993e-11 Final line search alpha, max atom move = 1 1.2993e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72066 | 0.72066 | 0.72066 | 0.0 | 87.61 Neigh | 0.0092928 | 0.0092928 | 0.0092928 | 0.0 | 1.13 Comm | 0.022489 | 0.022489 | 0.022489 | 0.0 | 2.73 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.09 Other | | 0.06926 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24856 ave 24856 max 24856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24856 Ave neighs/atom = 214.276 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 : 1022190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022190 -515.16492 -515.16492 -9.6569661 26.941858 -74.520076 18.60732 -515.16492 0 1022200 -515.16499 -515.16499 -14.321908 14.245882 -46.95368 -10.257925 -515.16499 0 1022300 -515.165 -515.165 -2.3170272 -2.9812053 -0.67237724 -3.2974991 -515.165 0 1022400 -515.165 -515.165 -2.6529513 -3.5504527 -3.5689817 -0.83941957 -515.165 0 1022500 -515.165 -515.165 -0.63661765 0.17491991 -0.94286919 -1.1419037 -515.165 0 1022600 -515.165 -515.165 0.02729584 -0.015450286 0.073929168 0.023408637 -515.165 0 1022700 -515.165 -515.165 0.00053399666 0.0015514967 -0.0010384191 0.0010889124 -515.165 0 1022800 -515.165 -515.165 6.5986421e-05 4.7301138e-05 7.8034149e-05 7.2623978e-05 -515.165 0 1022900 -515.165 -515.165 3.3775281e-07 3.4566441e-07 3.6797257e-07 2.9962144e-07 -515.165 0 1022920 -515.165 -515.165 -6.5699971e-08 -7.7503241e-08 -6.264894e-08 -5.6947732e-08 -515.165 0 Loop time of 0.901684 on 1 procs for 730 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.164922567 -515.164996906 -515.164996906 Force two-norm initial, final = 0.0803331 1.91126e-10 Force max component initial, final = 0.05891 6.12668e-11 Final line search alpha, max atom move = 1 6.12668e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78981 | 0.78981 | 0.78981 | 0.0 | 87.59 Neigh | 0.0074143 | 0.0074143 | 0.0074143 | 0.0 | 0.82 Comm | 0.02554 | 0.02554 | 0.02554 | 0.0 | 2.83 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.11 Other | | 0.07776 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24856 ave 24856 max 24856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24856 Ave neighs/atom = 214.276 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 : 1022920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022920 -515.21051 -515.21051 -66.807194 66.288046 -133.61343 -133.0962 -515.21051 0 1023000 -515.2108 -515.2108 -3.7361407 -5.8621799 1.784631 -7.1308732 -515.2108 0 1023100 -515.2108 -515.2108 -2.0804357 -4.9291108 -2.076048 0.7638518 -515.2108 0 1023200 -515.2108 -515.2108 1.4184448 1.5710455 0.54937248 2.1349165 -515.2108 0 1023300 -515.2108 -515.2108 -0.67407427 -0.89467245 -0.84524497 -0.2823054 -515.2108 0 1023400 -515.2108 -515.2108 -0.053026517 0.0098794804 -0.012949219 -0.15600981 -515.2108 0 1023500 -515.2108 -515.2108 -0.058257164 -0.03007917 -0.055469364 -0.089222959 -515.2108 0 1023600 -515.2108 -515.2108 -0.028953776 -0.023700907 -0.01300177 -0.050158649 -515.2108 0 1023619 -515.2108 -515.2108 0.0087400165 0.0045608432 0.0034135781 0.018245628 -515.2108 0 Loop time of 0.833068 on 1 procs for 699 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 = -515.210510626 -515.210801052 -515.210801052 Force two-norm initial, final = 0.179516 1.73144e-05 Force max component initial, final = 0.105623 1.44231e-05 Final line search alpha, max atom move = 1 1.44231e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71959 | 0.71959 | 0.71959 | 0.0 | 86.38 Neigh | 0.019351 | 0.019351 | 0.019351 | 0.0 | 2.32 Comm | 0.023647 | 0.023647 | 0.023647 | 0.0 | 2.84 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.10 Other | | 0.06952 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24876 ave 24876 max 24876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24876 Ave neighs/atom = 214.448 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 : 1023619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023619 -515.2761 -515.2761 -105.25594 133.88078 -188.62114 -261.02746 -515.2761 0 1023700 -515.27669 -515.27669 -9.5581675 0.713673 -24.700269 -4.6879059 -515.27669 0 1023800 -515.2767 -515.2767 1.140943 0.29643734 1.9726386 1.1537531 -515.2767 0 1023900 -515.2767 -515.2767 0.073704389 0.15692986 0.10388817 -0.039704868 -515.2767 0 1024000 -515.2767 -515.2767 2.8692866e-05 -0.0012445304 0.00079747271 0.00053313632 -515.2767 0 1024100 -515.2767 -515.2767 0.00011042414 1.2950938e-05 0.00019889268 0.0001194288 -515.2767 0 1024200 -515.2767 -515.2767 -6.5763117e-09 5.4543348e-09 7.3945362e-09 -3.2577806e-08 -515.2767 0 1024248 -515.2767 -515.2767 -8.7748588e-09 -1.5089411e-08 -4.6857217e-09 -6.5494434e-09 -515.2767 0 Loop time of 0.726672 on 1 procs for 629 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.27610348 -515.276697255 -515.276697255 Force two-norm initial, final = 0.298696 1.68803e-11 Force max component initial, final = 0.206329 1.19255e-11 Final line search alpha, max atom move = 1 1.19255e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62553 | 0.62553 | 0.62553 | 0.0 | 86.08 Neigh | 0.018252 | 0.018252 | 0.018252 | 0.0 | 2.51 Comm | 0.020878 | 0.020878 | 0.020878 | 0.0 | 2.87 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.10 Other | | 0.06116 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24882 ave 24882 max 24882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24882 Ave neighs/atom = 214.5 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024248 -515.35706 -515.35706 -120.82342 231.31503 -237.89641 -355.88889 -515.35706 0 1024300 -515.35788 -515.35788 4.1763927 5.442846 33.813541 -26.727209 -515.35788 0 1024400 -515.35791 -515.35791 -0.33269516 -0.60598029 -0.89698664 0.50488145 -515.35791 0 1024500 -515.35791 -515.35791 0.20879807 0.45934457 0.82340254 -0.65635289 -515.35791 0 1024600 -515.35791 -515.35791 -0.026235246 -0.18712148 0.14618255 -0.03776681 -515.35791 0 1024700 -515.35791 -515.35791 0.0017307861 -0.0084393873 0.0098616119 0.0037701337 -515.35791 0 1024800 -515.35791 -515.35791 9.2465316e-07 4.8904139e-06 4.6425509e-06 -6.7590053e-06 -515.35791 0 1024842 -515.35791 -515.35791 4.9833844e-07 1.5313366e-06 3.1924453e-07 -3.5556584e-07 -515.35791 0 Loop time of 0.717321 on 1 procs for 594 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.357055987 -515.357913588 -515.357913588 Force two-norm initial, final = 0.407153 5.59767e-09 Force max component initial, final = 0.28128 1.33903e-09 Final line search alpha, max atom move = 1 1.33903e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60888 | 0.60888 | 0.60888 | 0.0 | 84.88 Neigh | 0.028097 | 0.028097 | 0.028097 | 0.0 | 3.92 Comm | 0.020659 | 0.020659 | 0.020659 | 0.0 | 2.88 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.09 Other | | 0.0589 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024842 -515.44686 -515.44686 -120.15927 332.39631 -279.31269 -413.56143 -515.44686 0 1024900 -515.44782 -515.44782 2.2521883 -5.2417116 10.663655 1.3346213 -515.44782 0 1025000 -515.44785 -515.44785 0.93181621 1.5511205 6.7112579 -5.4669297 -515.44785 0 1025100 -515.44785 -515.44785 0.20135439 0.19378956 -0.93581102 1.3460846 -515.44785 0 1025200 -515.44785 -515.44785 -0.042016345 -0.13415169 0.11505443 -0.10695177 -515.44785 0 1025300 -515.44785 -515.44785 -0.0006544988 -0.021082554 0.003079049 0.016040009 -515.44785 0 1025327 -515.44785 -515.44785 0.00060514229 0.0011353105 0.00056043978 0.00011967662 -515.44785 0 Loop time of 0.571485 on 1 procs for 485 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.446861347 -515.44785343 -515.44785343 Force two-norm initial, final = 0.494153 1.62516e-06 Force max component initial, final = 0.326819 8.96926e-07 Final line search alpha, max atom move = 1 8.96926e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47986 | 0.47986 | 0.47986 | 0.0 | 83.97 Neigh | 0.027613 | 0.027613 | 0.027613 | 0.0 | 4.83 Comm | 0.017131 | 0.017131 | 0.017131 | 0.0 | 3.00 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.09 Other | | 0.04624 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24914 ave 24914 max 24914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24914 Ave neighs/atom = 214.776 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025327 -515.53718 -515.53718 -105.35563 418.94867 -309.20481 -425.81076 -515.53718 0 1025400 -515.53809 -515.53809 9.417718 15.518706 -4.9854511 17.719899 -515.53809 0 1025500 -515.53812 -515.53812 0.5586039 5.0190737 -1.8581183 -1.4851437 -515.53812 0 1025600 -515.53812 -515.53812 0.057656765 0.059716044 0.051222509 0.062031743 -515.53812 0 1025700 -515.53812 -515.53812 -0.00010633254 0.0013123851 0.0019718103 -0.003603193 -515.53812 0 1025800 -515.53812 -515.53812 -2.3654988e-05 -3.6703481e-05 4.3429969e-06 -3.8604479e-05 -515.53812 0 1025900 -515.53812 -515.53812 6.0574487e-08 1.0543268e-08 -3.7231444e-08 2.0841164e-07 -515.53812 0 1025967 -515.53812 -515.53812 5.7805537e-09 6.611475e-09 1.0989094e-08 -2.5890765e-10 -515.53812 0 Loop time of 0.73531 on 1 procs for 640 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.537176225 -515.53812139 -515.53812139 Force two-norm initial, final = 0.547972 1.41483e-11 Force max component initial, final = 0.336455 8.68321e-12 Final line search alpha, max atom move = 1 8.68321e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62294 | 0.62294 | 0.62294 | 0.0 | 84.72 Neigh | 0.030597 | 0.030597 | 0.030597 | 0.0 | 4.16 Comm | 0.021392 | 0.021392 | 0.021392 | 0.0 | 2.91 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.09 Other | | 0.05958 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24926 ave 24926 max 24926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24926 Ave neighs/atom = 214.879 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025967 -515.61831 -515.61831 -78.572057 476.36592 -323.95552 -388.12657 -515.61831 0 1026000 -515.61899 -515.61899 -13.557734 -41.443498 5.7723251 -5.0020291 -515.61899 0 1026100 -515.61904 -515.61904 1.0161321 1.0715895 1.0372887 0.93951807 -515.61904 0 1026200 -515.61904 -515.61904 -0.071831862 -0.060504667 -0.059973885 -0.095017035 -515.61904 0 1026300 -515.61904 -515.61904 -0.01560359 -0.0075629587 -0.018589333 -0.020658477 -515.61904 0 1026400 -515.61904 -515.61904 0.00013470861 1.9677599e-05 0.00025788503 0.00012656319 -515.61904 0 1026500 -515.61904 -515.61904 -7.6148694e-09 1.2768907e-09 1.866868e-07 -2.108083e-07 -515.61904 0 1026518 -515.61904 -515.61904 3.2910463e-09 1.3677508e-08 -1.3285293e-08 9.480924e-09 -515.61904 0 Loop time of 0.678045 on 1 procs for 551 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 = -515.618311908 -515.619041013 -515.619041013 Force two-norm initial, final = 0.560339 3.89851e-11 Force max component initial, final = 0.376357 1.08024e-11 Final line search alpha, max atom move = 1 1.08024e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57335 | 0.57335 | 0.57335 | 0.0 | 84.56 Neigh | 0.026718 | 0.026718 | 0.026718 | 0.0 | 3.94 Comm | 0.019923 | 0.019923 | 0.019923 | 0.0 | 2.94 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.10 Other | | 0.05722 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026518 -515.68011 -515.68011 -43.769291 491.57319 -320.97955 -301.90151 -515.68011 0 1026600 -515.68053 -515.68053 -15.103493 -21.250879 -7.8485955 -16.211005 -515.68053 0 1026700 -515.68053 -515.68053 0.89504198 0.60832834 1.475698 0.60109963 -515.68053 0 1026800 -515.68053 -515.68053 -0.00019664751 0.0022479501 -0.0023499944 -0.00048789822 -515.68053 0 1026818 -515.68053 -515.68053 -0.0082912755 -0.0028912304 -0.00081569532 -0.021166901 -515.68053 0 Loop time of 0.382364 on 1 procs for 300 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 = -515.680110607 -515.680534546 -515.680534546 Force two-norm initial, final = 0.527685 1.69352e-05 Force max component initial, final = 0.388336 1.67229e-05 Final line search alpha, max atom move = 1 1.67229e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31204 | 0.31204 | 0.31204 | 0.0 | 81.61 Neigh | 0.02784 | 0.02784 | 0.02784 | 0.0 | 7.28 Comm | 0.011775 | 0.011775 | 0.011775 | 0.0 | 3.08 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.09 Other | | 0.03031 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24932 ave 24932 max 24932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24932 Ave neighs/atom = 214.931 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 : 1026818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026818 -515.71307 -515.71307 -5.3084274 457.05656 -299.35098 -173.63086 -515.71307 0 1026900 -515.71322 -515.71322 2.1604592 4.1510352 0.14964521 2.1806973 -515.71322 0 1027000 -515.71323 -515.71323 -0.766172 -0.46062624 -1.2271287 -0.61076103 -515.71323 0 1027100 -515.71323 -515.71323 -0.30907425 -0.33737785 -0.22823289 -0.36161202 -515.71323 0 1027200 -515.71323 -515.71323 -0.11042555 -0.096279179 0.039409866 -0.27440733 -515.71323 0 1027300 -515.71323 -515.71323 -0.0012024255 -0.0011904251 -0.0011272186 -0.0012896328 -515.71323 0 1027400 -515.71323 -515.71323 -5.955107e-06 1.5227075e-05 -4.6607748e-05 1.3515352e-05 -515.71323 0 1027500 -515.71323 -515.71323 -1.6804421e-08 -2.0918674e-08 2.3457221e-08 -5.2951809e-08 -515.71323 0 1027568 -515.71323 -515.71323 -3.0444567e-08 -4.381373e-08 -9.2517335e-09 -3.8268236e-08 -515.71323 0 Loop time of 0.913781 on 1 procs for 750 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.713071508 -515.713226042 -515.713226042 Force two-norm initial, final = 0.454472 4.87099e-11 Force max component initial, final = 0.361048 3.46018e-11 Final line search alpha, max atom move = 1 3.46018e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79178 | 0.79178 | 0.79178 | 0.0 | 86.65 Neigh | 0.016078 | 0.016078 | 0.016078 | 0.0 | 1.76 Comm | 0.025756 | 0.025756 | 0.025756 | 0.0 | 2.82 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.10 Other | | 0.07911 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24919 ave 24919 max 24919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24919 Ave neighs/atom = 214.819 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 : 1027568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027568 -515.70954 -515.70954 33.443251 373.60095 -260.0881 -13.183099 -515.70954 0 1027600 -515.70959 -515.70959 1.837259 -2.5169199 7.0240001 1.0046967 -515.70959 0 1027700 -515.70959 -515.70959 -0.18741649 -1.7121937 -0.63299304 1.7829373 -515.70959 0 1027800 -515.70959 -515.70959 0.83851429 1.4210934 0.92361271 0.17083672 -515.70959 0 1027900 -515.70959 -515.70959 -0.041087724 -0.14814406 0.098439658 -0.073558765 -515.70959 0 1028000 -515.70959 -515.70959 0.0015772139 0.0025033707 0.0030736204 -0.00084534948 -515.70959 0 1028031 -515.70959 -515.70959 -6.4746833e-05 0.00030109424 -0.00060482972 0.00010949497 -515.70959 0 Loop time of 0.539147 on 1 procs for 463 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 = -515.709535354 -515.709592057 -515.709592057 Force two-norm initial, final = 0.360485 9.14358e-07 Force max component initial, final = 0.295117 4.77847e-07 Final line search alpha, max atom move = 1 4.77847e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47732 | 0.47732 | 0.47732 | 0.0 | 88.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014558 | 0.014558 | 0.014558 | 0.0 | 2.70 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.09 Other | | 0.0467 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24901 ave 24901 max 24901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24901 Ave neighs/atom = 214.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028031 -515.66474 -515.66474 69.932669 249.77865 -207.42769 167.44705 -515.66474 0 1028100 -515.66498 -515.66498 -0.79132779 -0.24007819 -2.4282162 0.29431105 -515.66498 0 1028200 -515.66498 -515.66498 -0.14050056 0.22519687 1.7365251 -2.3832236 -515.66498 0 1028300 -515.66498 -515.66498 0.44917887 0.98352709 0.64753896 -0.28352945 -515.66498 0 1028400 -515.66498 -515.66498 1.2512432 1.1395526 1.5990436 1.0151333 -515.66498 0 1028500 -515.66498 -515.66498 0.069305996 -0.015518108 0.42942431 -0.20598821 -515.66498 0 1028600 -515.66498 -515.66498 0.050806361 0.13675607 -0.052420033 0.06808305 -515.66498 0 1028700 -515.66498 -515.66498 0.00063837871 -0.0068797428 0.0028651087 0.0059297703 -515.66498 0 1028800 -515.66498 -515.66498 9.367015e-05 -0.00021027503 0.0003942674 9.7018076e-05 -515.66498 0 1028900 -515.66498 -515.66498 2.5349159e-07 5.0649412e-07 -7.3564994e-08 3.2754564e-07 -515.66498 0 1028951 -515.66498 -515.66498 5.722549e-09 2.4525026e-08 1.6883883e-08 -2.4241262e-08 -515.66498 0 Loop time of 1.06211 on 1 procs for 920 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.664735941 -515.664978811 -515.664978811 Force two-norm initial, final = 0.298432 4.95807e-11 Force max component initial, final = 0.19731 1.93726e-11 Final line search alpha, max atom move = 1 1.93726e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92415 | 0.92415 | 0.92415 | 0.0 | 87.01 Neigh | 0.014952 | 0.014952 | 0.014952 | 0.0 | 1.41 Comm | 0.030233 | 0.030233 | 0.030233 | 0.0 | 2.85 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.10 Other | | 0.0915 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24893 ave 24893 max 24893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24893 Ave neighs/atom = 214.595 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 : 1028951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028951 -515.57759 -515.57759 102.01698 99.993239 -149.86556 355.92327 -515.57759 0 1029000 -515.57834 -515.57834 0.44918713 -1.1450435 3.6871911 -1.1945862 -515.57834 0 1029100 -515.57836 -515.57836 -0.85651789 0.056245342 -1.0485876 -1.5772114 -515.57836 0 1029200 -515.57836 -515.57836 0.59333385 0.98635564 0.80925359 -0.015607679 -515.57836 0 1029300 -515.57836 -515.57836 0.27556588 -0.031100444 0.72525513 0.13254295 -515.57836 0 1029400 -515.57837 -515.57837 0.006238886 -0.094689611 0.0069690486 0.10643722 -515.57837 0 1029500 -515.57837 -515.57837 -0.00060721279 -0.00069248996 0.00011631372 -0.0012454621 -515.57837 0 1029523 -515.57837 -515.57837 -1.7518205e-06 -2.0463604e-05 5.5239366e-05 -4.0031223e-05 -515.57837 0 Loop time of 0.656059 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.57759212 -515.578365015 -515.578365015 Force two-norm initial, final = 0.342347 6.25483e-08 Force max component initial, final = 0.281175 4.36449e-08 Final line search alpha, max atom move = 1 4.36449e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55744 | 0.55744 | 0.55744 | 0.0 | 84.97 Neigh | 0.025478 | 0.025478 | 0.025478 | 0.0 | 3.88 Comm | 0.018806 | 0.018806 | 0.018806 | 0.0 | 2.87 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.08 Other | | 0.0537 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24876 ave 24876 max 24876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24876 Ave neighs/atom = 214.448 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029523 -515.45105 -515.45105 133.88191 -50.979932 -91.69763 544.3233 -515.45105 0 1029600 -515.45267 -515.45267 -17.172256 -27.971144 -13.729793 -9.8158316 -515.45267 0 1029700 -515.4527 -515.4527 1.0325959 0.60605995 -0.59538235 3.0871101 -515.4527 0 1029800 -515.4527 -515.4527 -0.019316589 0.13247207 -0.69966399 0.50924215 -515.4527 0 1029900 -515.4527 -515.4527 -0.0092671332 0.002838359 0.053588469 -0.084228228 -515.4527 0 1029990 -515.4527 -515.4527 6.3112534e-07 5.9897e-06 1.0178445e-06 -5.1141685e-06 -515.4527 0 Loop time of 0.620657 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 = -515.45105276 -515.45270415 -515.45270415 Force two-norm initial, final = 0.477266 5.20654e-08 Force max component initial, final = 0.43005 1.40391e-08 Final line search alpha, max atom move = 1 1.40391e-08 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50747 | 0.50747 | 0.50747 | 0.0 | 81.76 Neigh | 0.042118 | 0.042118 | 0.042118 | 0.0 | 6.79 Comm | 0.018667 | 0.018667 | 0.018667 | 0.0 | 3.01 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.08 Other | | 0.05177 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24852 ave 24852 max 24852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24852 Ave neighs/atom = 214.241 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029990 -515.29193 -515.29193 170.50475 -177.03811 -35.730441 724.28279 -515.29193 0 1030000 -515.29415 -515.29415 53.0479 54.016555 54.006654 51.12049 -515.29415 0 1030100 -515.29473 -515.29473 -50.322045 -16.792799 -53.860001 -80.313334 -515.29473 0 1030200 -515.29475 -515.29475 1.5252266 3.9212818 0.45596734 0.19843051 -515.29475 0 1030300 -515.29475 -515.29475 0.64303715 -0.54036173 0.73060187 1.7388713 -515.29475 0 1030400 -515.29475 -515.29475 -0.057422241 -0.10063203 -0.050167835 -0.02146686 -515.29475 0 1030500 -515.29475 -515.29475 -0.34913817 -0.37990561 -0.37240516 -0.29510374 -515.29475 0 1030600 -515.29475 -515.29475 -0.012029183 0.032676182 -0.024647471 -0.044116259 -515.29475 0 1030700 -515.29475 -515.29475 -0.0010704733 -0.0056395215 0.0030444472 -0.0006163455 -515.29475 0 1030800 -515.29475 -515.29475 1.913355e-06 -3.8490352e-06 4.3750729e-06 5.2140272e-06 -515.29475 0 1030900 -515.29475 -515.29475 -2.5324154e-08 -2.3821286e-08 -1.8464936e-08 -3.3686241e-08 -515.29475 0 1030911 -515.29475 -515.29475 -1.7918642e-09 -4.9647498e-09 8.8641198e-10 -1.2972549e-09 -515.29475 0 Loop time of 1.09844 on 1 procs for 921 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.291927783 -515.294750614 -515.294750614 Force two-norm initial, final = 0.63686 1.31105e-11 Force max component initial, final = 0.572312 3.92445e-12 Final line search alpha, max atom move = 1 3.92445e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92186 | 0.92186 | 0.92186 | 0.0 | 83.92 Neigh | 0.053186 | 0.053186 | 0.053186 | 0.0 | 4.84 Comm | 0.032211 | 0.032211 | 0.032211 | 0.0 | 2.93 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.09 Other | | 0.08997 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 214.207 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030911 -515.11021 -515.11021 212.86279 -258.55307 14.10542 883.03602 -515.11021 0 1031000 -515.11435 -515.11435 -1.6850216 -5.191828 -2.1692618 2.3060252 -515.11435 0 1031100 -515.11437 -515.11437 1.180069 3.6664588 0.054262285 -0.18051405 -515.11437 0 1031200 -515.11437 -515.11437 0.015146561 1.8022297 -2.0327056 0.27591555 -515.11437 0 1031300 -515.11437 -515.11437 0.041925626 -0.33332649 0.37410181 0.085001552 -515.11437 0 1031400 -515.11437 -515.11437 0.026544435 -0.12077447 0.12061618 0.079791598 -515.11437 0 1031500 -515.11437 -515.11437 0.0049116004 0.0056953528 0.0045464442 0.0044930041 -515.11437 0 1031566 -515.11437 -515.11437 0.0013360796 0.0014315936 0.0013192971 0.001257348 -515.11437 0 Loop time of 0.754341 on 1 procs for 655 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.11021388 -515.114370501 -515.114370501 Force two-norm initial, final = 0.779923 1.88969e-06 Force max component initial, final = 0.697899 1.13199e-06 Final line search alpha, max atom move = 1 1.13199e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63793 | 0.63793 | 0.63793 | 0.0 | 84.57 Neigh | 0.0314 | 0.0314 | 0.0314 | 0.0 | 4.16 Comm | 0.02226 | 0.02226 | 0.02226 | 0.0 | 2.95 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.09 Other | | 0.0619 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031566 -514.91801 -514.91801 262.8487 -280.70649 55.179527 1014.0731 -514.91801 0 1031600 -514.92313 -514.92313 73.548214 -39.146691 167.15151 92.639825 -514.92313 0 1031700 -514.9235 -514.9235 -0.83700536 -6.6663125 -6.1052925 10.260589 -514.9235 0 1031800 -514.92351 -514.92351 0.28022506 2.7445198 2.7345516 -4.6383962 -514.92351 0 1031900 -514.92351 -514.92351 -0.37617061 1.5200714 -1.2550855 -1.3934977 -514.92351 0 1032000 -514.92351 -514.92351 -0.87947865 1.0008828 -0.86986607 -2.7694527 -514.92351 0 1032100 -514.92351 -514.92351 0.068118159 0.066179748 0.030535296 0.10763943 -514.92351 0 1032170 -514.92351 -514.92351 -0.0052153276 7.5704744e-05 -0.025483927 0.0097622396 -514.92351 0 Loop time of 0.726015 on 1 procs for 604 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.918007885 -514.923509966 -514.923509966 Force two-norm initial, final = 0.889237 4.98619e-05 Force max component initial, final = 0.801689 2.01522e-05 Final line search alpha, max atom move = 1 2.01522e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60388 | 0.60388 | 0.60388 | 0.0 | 83.18 Neigh | 0.040974 | 0.040974 | 0.040974 | 0.0 | 5.64 Comm | 0.02182 | 0.02182 | 0.02182 | 0.0 | 3.01 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.10 Other | | 0.05844 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24816 ave 24816 max 24816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24816 Ave neighs/atom = 213.931 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032170 -514.99372 -514.99372 -158.54504 -62.260529 95.610278 -508.98488 -514.99372 0 1032200 -514.99458 -514.99458 14.204136 47.742276 20.112601 -25.24247 -514.99458 0 1032300 -514.99472 -514.99472 -1.04053 0.87733856 -1.3553656 -2.6435629 -514.99472 0 1032400 -514.99472 -514.99472 -0.50708803 -1.7800302 1.3905749 -1.1318087 -514.99472 0 1032500 -514.99472 -514.99472 -0.046718946 -0.16706942 -0.034889572 0.061802149 -514.99472 0 1032600 -514.99472 -514.99472 5.4154015e-05 0.0023811723 -0.0001946942 -0.002024016 -514.99472 0 1032674 -514.99472 -514.99472 4.022755e-05 5.0650418e-05 4.6596352e-05 2.343588e-05 -514.99472 0 Loop time of 0.601164 on 1 procs for 504 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.993719541 -514.994723259 -514.994723259 Force two-norm initial, final = 0.429258 6.58297e-08 Force max component initial, final = 0.402537 4.00497e-08 Final line search alpha, max atom move = 1 4.00497e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50087 | 0.50087 | 0.50087 | 0.0 | 83.32 Neigh | 0.030842 | 0.030842 | 0.030842 | 0.0 | 5.13 Comm | 0.018409 | 0.018409 | 0.018409 | 0.0 | 3.06 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.09 Other | | 0.05039 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24828 ave 24828 max 24828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24828 Ave neighs/atom = 214.034 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032674 -514.8064 -514.8064 281.39333 -276.64804 85.303569 1035.5245 -514.8064 0 1032700 -514.81134 -514.81134 -27.092287 23.437671 -28.397355 -76.317177 -514.81134 0 1032800 -514.81205 -514.81205 -11.529774 -26.255883 -13.680647 5.3472079 -514.81205 0 1032900 -514.81207 -514.81207 -0.068727025 0.087443936 -0.14324512 -0.1503799 -514.81207 0 1033000 -514.81207 -514.81207 0.52690691 2.1161249 0.26641119 -0.80181534 -514.81207 0 1033100 -514.81207 -514.81207 -0.067793448 -0.058187944 -0.096299136 -0.048893264 -514.81207 0 1033200 -514.81207 -514.81207 0.0013220208 -3.8334649e-05 0.00069614888 0.0033082481 -514.81207 0 1033297 -514.81207 -514.81207 2.8856696e-06 8.8376088e-06 3.453798e-06 -3.6343981e-06 -514.81207 0 Loop time of 0.793587 on 1 procs for 623 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.806401649 -514.812072885 -514.812072885 Force two-norm initial, final = 0.903671 4.32033e-08 Force max component initial, final = 0.818803 1.06771e-08 Final line search alpha, max atom move = 1 1.06771e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64228 | 0.64228 | 0.64228 | 0.0 | 80.93 Neigh | 0.060426 | 0.060426 | 0.060426 | 0.0 | 7.61 Comm | 0.025192 | 0.025192 | 0.025192 | 0.0 | 3.17 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.09 Other | | 0.06479 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24808 ave 24808 max 24808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24808 Ave neighs/atom = 213.862 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033297 -514.63448 -514.63448 335.17685 -186.71822 104.06254 1088.1862 -514.63448 0 1033300 -514.63564 -514.63564 630.32841 357.29098 -371.03062 1904.7249 -514.63564 0 1033400 -514.64082 -514.64082 -7.033604 -9.4369554 -4.9522552 -6.7116015 -514.64082 0 1033500 -514.64084 -514.64084 -1.2083997 6.4911537 0.376324 -10.492677 -514.64084 0 1033600 -514.64084 -514.64084 -0.30730318 -1.9103278 2.8873009 -1.8988826 -514.64084 0 1033700 -514.64084 -514.64084 0.052189496 0.09200183 0.024714553 0.039852105 -514.64084 0 1033800 -514.64084 -514.64084 0.0037017864 0.006600098 0.011848996 -0.0073437343 -514.64084 0 1033893 -514.64084 -514.64084 0.0018444492 -0.0022723968 0.0041187046 0.0036870397 -514.64084 0 Loop time of 0.729877 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 = -514.634483929 -514.640838531 -514.640838531 Force two-norm initial, final = 0.929786 8.96784e-06 Force max component initial, final = 0.860806 3.25951e-06 Final line search alpha, max atom move = 1 3.25951e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60899 | 0.60899 | 0.60899 | 0.0 | 83.44 Neigh | 0.037516 | 0.037516 | 0.037516 | 0.0 | 5.14 Comm | 0.022168 | 0.022168 | 0.022168 | 0.0 | 3.04 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.09 Other | | 0.06042 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24804 ave 24804 max 24804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24804 Ave neighs/atom = 213.828 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033893 -514.48465 -514.48465 365.56091 -79.326356 105.72919 1070.2799 -514.48465 0 1033900 -514.48814 -514.48814 -40.398852 -186.4865 -178.91635 244.20629 -514.48814 0 1034000 -514.49095 -514.49095 -19.119138 11.217508 1.8844023 -70.459323 -514.49095 0 1034100 -514.49098 -514.49098 3.9879221 9.5831307 -1.0287583 3.4093941 -514.49098 0 1034200 -514.49098 -514.49098 -2.190152 -2.0449055 -1.1168451 -3.4087053 -514.49098 0 1034300 -514.49098 -514.49098 0.25887082 -0.40262769 1.2515148 -0.072274625 -514.49098 0 1034400 -514.49098 -514.49098 0.023553406 0.073849741 0.00028227679 -0.0034718008 -514.49098 0 1034500 -514.49098 -514.49098 -0.0015230594 -0.0012480893 -0.0024683344 -0.00085275432 -514.49098 0 1034600 -514.49098 -514.49098 -9.181446e-05 -8.9932896e-05 -8.9700269e-05 -9.5810216e-05 -514.49098 0 1034700 -514.49098 -514.49098 -8.8000857e-07 -1.1981229e-06 -5.7175337e-07 -8.7014947e-07 -514.49098 0 1034785 -514.49098 -514.49098 2.3539271e-09 2.1983976e-10 3.0841583e-09 3.7577833e-09 -514.49098 0 Loop time of 1.11035 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.484650936 -514.490978745 -514.490978745 Force two-norm initial, final = 0.901982 4.77849e-12 Force max component initial, final = 0.847084 2.9742e-12 Final line search alpha, max atom move = 1 2.9742e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93012 | 0.93012 | 0.93012 | 0.0 | 83.77 Neigh | 0.051095 | 0.051095 | 0.051095 | 0.0 | 4.60 Comm | 0.034289 | 0.034289 | 0.034289 | 0.0 | 3.09 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.10 Other | | 0.09353 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24792 ave 24792 max 24792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24792 Ave neighs/atom = 213.724 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034785 -514.36341 -514.36341 363.99083 20.027936 92.316149 979.6284 -514.36341 0 1034800 -514.36731 -514.36731 7.6710334 31.065706 16.839293 -24.891899 -514.36731 0 1034900 -514.36887 -514.36887 -8.0770029 -13.656491 8.5380493 -19.112567 -514.36887 0 1035000 -514.3689 -514.3689 -11.338076 -17.738944 -1.5422791 -14.733003 -514.3689 0 1035100 -514.3689 -514.3689 1.7262528 -0.59788865 2.5757802 3.2008668 -514.3689 0 1035200 -514.3689 -514.3689 0.19364304 -0.077435569 0.24191135 0.41645335 -514.3689 0 1035300 -514.3689 -514.3689 0.17198498 0.15782568 0.06031147 0.29781778 -514.3689 0 1035400 -514.3689 -514.3689 0.10879891 0.15561777 0.15861331 0.01216566 -514.3689 0 1035500 -514.3689 -514.3689 0.015790075 -0.2034581 -0.0048858223 0.25571415 -514.3689 0 1035575 -514.3689 -514.3689 -0.020698307 -0.053676711 -0.021505585 0.013087374 -514.3689 0 Loop time of 1.02819 on 1 procs for 790 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.36340976 -514.368901965 -514.368901965 Force two-norm initial, final = 0.820962 4.71387e-05 Force max component initial, final = 0.775797 4.25333e-05 Final line search alpha, max atom move = 1 4.25333e-05 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83345 | 0.83345 | 0.83345 | 0.0 | 81.06 Neigh | 0.077524 | 0.077524 | 0.077524 | 0.0 | 7.54 Comm | 0.032408 | 0.032408 | 0.032408 | 0.0 | 3.15 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.03 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.10 Other | | 0.08353 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24780 ave 24780 max 24780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24780 Ave neighs/atom = 213.621 Neighbor list builds = 136 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035575 -514.27325 -514.27325 326.62235 88.236883 69.386931 822.24323 -514.27325 0 1035600 -514.27649 -514.27649 15.849796 -106.64325 182.50305 -28.310411 -514.27649 0 1035700 -514.27724 -514.27724 21.0458 12.807721 18.990669 31.339011 -514.27724 0 1035800 -514.27725 -514.27725 -0.023426683 0.21645181 0.18246896 -0.46920082 -514.27725 0 1035900 -514.27725 -514.27725 -0.80043324 -0.8754138 -0.77908287 -0.74680306 -514.27725 0 1036000 -514.27725 -514.27725 -0.005246489 -0.0063027348 -9.0430073e-05 -0.0093463022 -514.27725 0 1036100 -514.27725 -514.27725 -0.00033469517 0.00064815411 -0.0035264037 0.0018741641 -514.27725 0 1036200 -514.27725 -514.27725 -9.790615e-05 8.0766895e-05 -4.6330975e-05 -0.00032815437 -514.27725 0 1036240 -514.27725 -514.27725 -0.00015221071 -0.00017626837 -8.6431386e-05 -0.00019393237 -514.27725 0 Loop time of 0.826549 on 1 procs for 665 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.273250175 -514.277252273 -514.277252273 Force two-norm initial, final = 0.690199 2.87286e-07 Force max component initial, final = 0.651558 1.53686e-07 Final line search alpha, max atom move = 1 1.53686e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66491 | 0.66491 | 0.66491 | 0.0 | 80.44 Neigh | 0.06966 | 0.06966 | 0.06966 | 0.0 | 8.43 Comm | 0.026224 | 0.026224 | 0.026224 | 0.0 | 3.17 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.08 Other | | 0.06489 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24764 ave 24764 max 24764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24764 Ave neighs/atom = 213.483 Neighbor list builds = 134 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036240 -514.2136 -514.2136 255.01902 109.82438 44.513305 610.71937 -514.2136 0 1036300 -514.21575 -514.21575 -11.76012 -2.6305104 -39.764978 7.1151282 -514.21575 0 1036400 -514.21586 -514.21586 -1.8390489 2.2751918 -7.3346388 -0.45769955 -514.21586 0 1036500 -514.21586 -514.21586 -1.8679129 -3.0496258 0.80051751 -3.3546304 -514.21586 0 1036600 -514.21586 -514.21586 1.3612903 0.46156461 0.9902867 2.6320195 -514.21586 0 1036700 -514.21586 -514.21586 0.0060341467 -0.0020950194 0.023909186 -0.0037117264 -514.21586 0 1036800 -514.21586 -514.21586 0.0011198768 -3.0876492e-05 0.0016559663 0.0017345406 -514.21586 0 1036900 -514.21586 -514.21586 -4.1043392e-05 -0.00050571391 0.00032641265 5.6171084e-05 -514.21586 0 1037000 -514.21586 -514.21586 4.2241255e-06 7.4875569e-06 9.6661363e-07 4.2182059e-06 -514.21586 0 1037100 -514.21586 -514.21586 2.2916328e-09 6.1926804e-09 -9.0622258e-09 9.7444437e-09 -514.21586 0 1037133 -514.21586 -514.21586 3.0469362e-09 -1.474865e-09 8.7023456e-09 1.913328e-09 -514.21586 0 Loop time of 1.16242 on 1 procs for 893 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.213596965 -514.215859181 -514.215859181 Force two-norm initial, final = 0.515763 9.6801e-12 Force max component initial, final = 0.484217 6.90291e-12 Final line search alpha, max atom move = 1 6.90291e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97796 | 0.97796 | 0.97796 | 0.0 | 84.13 Neigh | 0.05037 | 0.05037 | 0.05037 | 0.0 | 4.33 Comm | 0.034497 | 0.034497 | 0.034497 | 0.0 | 2.97 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.09 Other | | 0.09832 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24764 ave 24764 max 24764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24764 Ave neighs/atom = 213.483 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037133 -514.18255 -514.18255 157.79876 88.705544 21.610369 363.08036 -514.18255 0 1037200 -514.18332 -514.18332 -1.6561859 -48.333451 53.056911 -9.6920183 -514.18332 0 1037300 -514.18335 -514.18335 -0.18884656 0.546072 1.2755038 -2.3881155 -514.18335 0 1037400 -514.18335 -514.18335 0.026795368 -0.17186676 0.15875717 0.093495691 -514.18335 0 1037498 -514.18335 -514.18335 0.1369068 0.089510797 0.1996168 0.12159281 -514.18335 0 Loop time of 0.4622 on 1 procs for 365 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 = -514.182546238 -514.183350085 -514.183350085 Force two-norm initial, final = 0.309196 0.000199088 Force max component initial, final = 0.288002 0.000158385 Final line search alpha, max atom move = 1 0.000158385 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38146 | 0.38146 | 0.38146 | 0.0 | 82.53 Neigh | 0.027953 | 0.027953 | 0.027953 | 0.0 | 6.05 Comm | 0.01467 | 0.01467 | 0.01467 | 0.0 | 3.17 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.10 Other | | 0.03758 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24739 ave 24739 max 24739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24739 Ave neighs/atom = 213.267 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 : 1037498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037498 -514.17831 -514.17831 40.710289 29.795167 -2.5035747 94.839275 -514.17831 0 1037500 -514.17831 -514.17831 2.28756 9.1332896 16.489985 -18.760595 -514.17831 0 1037600 -514.17838 -514.17838 -1.743203 -1.6702363 -1.6464713 -1.9129013 -514.17838 0 1037700 -514.17838 -514.17838 0.35687876 -0.56308725 2.0546455 -0.42092196 -514.17838 0 1037800 -514.17838 -514.17838 0.079115813 0.32421425 0.047705461 -0.13457228 -514.17838 0 1037900 -514.17838 -514.17838 0.0209387 0.023071965 0.037860888 0.0018832476 -514.17838 0 1038000 -514.17838 -514.17838 3.3591607e-05 0.0001538469 -6.9003547e-06 -4.6171721e-05 -514.17838 0 1038100 -514.17838 -514.17838 4.6403646e-07 -2.0868447e-06 -2.8894643e-06 6.3684183e-06 -514.17838 0 1038200 -514.17838 -514.17838 2.0145358e-07 7.5346083e-07 -7.4074579e-07 5.9164571e-07 -514.17838 0 1038238 -514.17838 -514.17838 -6.3059084e-07 -6.0151989e-07 -6.051642e-07 -6.8508842e-07 -514.17838 0 Loop time of 0.879455 on 1 procs for 740 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.178311611 -514.178383106 -514.178383106 Force two-norm initial, final = 0.0825763 8.96275e-10 Force max component initial, final = 0.0752489 5.43577e-10 Final line search alpha, max atom move = 1 5.43577e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76234 | 0.76234 | 0.76234 | 0.0 | 86.68 Neigh | 0.016342 | 0.016342 | 0.016342 | 0.0 | 1.86 Comm | 0.025311 | 0.025311 | 0.025311 | 0.0 | 2.88 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.09 Other | | 0.07445 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24742 ave 24742 max 24742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24742 Ave neighs/atom = 213.293 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038238 -514.20018 -514.20018 -81.363935 -41.653881 -27.169261 -175.26866 -514.20018 0 1038300 -514.20046 -514.20046 9.1096061 21.849201 -8.2423327 13.72195 -514.20046 0 1038400 -514.20047 -514.20047 -3.4193496 -7.7847919 -7.4472744 4.9740174 -514.20047 0 1038500 -514.20048 -514.20048 -1.494474 -4.7254464 3.0446662 -2.8026416 -514.20048 0 1038600 -514.20048 -514.20048 -0.55018738 -0.52412854 -0.55889789 -0.56753573 -514.20048 0 1038700 -514.20048 -514.20048 0.010408136 0.028582268 0.0028940969 -0.00025195636 -514.20048 0 1038800 -514.20048 -514.20048 -0.0042001536 -0.016663463 0.0006886204 0.0033743814 -514.20048 0 1038900 -514.20048 -514.20048 4.8155534e-05 8.7029753e-05 -2.5432528e-05 8.2869378e-05 -514.20048 0 1039000 -514.20048 -514.20048 1.7193514e-07 2.1076457e-07 2.4202868e-07 6.3012174e-08 -514.20048 0 1039009 -514.20048 -514.20048 -2.8347952e-07 -2.9947971e-07 -2.808362e-07 -2.7012266e-07 -514.20048 0 Loop time of 0.941454 on 1 procs for 771 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 = -514.200183437 -514.200477286 -514.200477286 Force two-norm initial, final = 0.155409 5.21775e-10 Force max component initial, final = 0.139073 2.37604e-10 Final line search alpha, max atom move = 1 2.37604e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78933 | 0.78933 | 0.78933 | 0.0 | 83.84 Neigh | 0.04631 | 0.04631 | 0.04631 | 0.0 | 4.92 Comm | 0.028368 | 0.028368 | 0.028368 | 0.0 | 3.01 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.09 Other | | 0.07638 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24723 ave 24723 max 24723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24723 Ave neighs/atom = 213.129 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039009 -514.24883 -514.24883 -191.69136 -94.864562 -49.382099 -430.82742 -514.24883 0 1039100 -514.25016 -514.25016 -11.36789 2.6059241 -13.565797 -23.143796 -514.25016 0 1039200 -514.2502 -514.2502 0.037082511 0.55919147 0.14643616 -0.5943801 -514.2502 0 1039300 -514.2502 -514.2502 -2.6450498 -2.6555187 -3.4537462 -1.8258845 -514.2502 0 1039400 -514.2502 -514.2502 -0.065377778 -0.37549676 -0.13230821 0.31167163 -514.2502 0 1039500 -514.2502 -514.2502 -0.0013212099 0.0003001732 -0.0039243498 -0.00033945295 -514.2502 0 1039600 -514.2502 -514.2502 -6.1567659e-05 0.00012152796 3.7447453e-05 -0.00034367839 -514.2502 0 1039700 -514.2502 -514.2502 -9.5142979e-07 -5.2971404e-06 3.3655799e-06 -9.2272886e-07 -514.2502 0 1039800 -514.2502 -514.2502 -5.6597787e-10 2.1509139e-08 1.0444385e-08 -3.3651458e-08 -514.2502 0 1039900 -514.2502 -514.2502 1.3012507e-08 1.7534189e-09 2.7143744e-08 1.0140358e-08 -514.2502 0 1039929 -514.2502 -514.2502 1.2998657e-08 8.4934162e-09 6.4109994e-09 2.4091555e-08 -514.2502 0 Loop time of 1.09088 on 1 procs for 920 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.248829586 -514.25019836 -514.25019836 Force two-norm initial, final = 0.372343 3.18089e-11 Force max component initial, final = 0.341804 1.91123e-11 Final line search alpha, max atom move = 1 1.91123e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92853 | 0.92853 | 0.92853 | 0.0 | 85.12 Neigh | 0.038516 | 0.038516 | 0.038516 | 0.0 | 3.53 Comm | 0.032124 | 0.032124 | 0.032124 | 0.0 | 2.94 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.09 Other | | 0.09048 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24731 ave 24731 max 24731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24731 Ave neighs/atom = 213.198 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 : 1039929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039929 -514.32571 -514.32571 -285.04708 -114.97406 -71.094587 -669.07259 -514.32571 0 1040000 -514.32862 -514.32862 -15.879853 16.751999 -18.738059 -45.653498 -514.32862 0 1040100 -514.32871 -514.32871 0.39012177 6.1187888 0.24244206 -5.1908655 -514.32871 0 1040200 -514.32872 -514.32872 2.4292051 5.4014858 4.5350624 -2.6489329 -514.32872 0 1040300 -514.32872 -514.32872 0.2630184 0.26311757 0.17694866 0.34898898 -514.32872 0 1040400 -514.32872 -514.32872 -0.074583906 -0.049776991 0.032772532 -0.20674726 -514.32872 0 1040500 -514.32872 -514.32872 -0.0008167455 0.0019263082 -0.004566917 0.00019037224 -514.32872 0 1040519 -514.32872 -514.32872 7.618871e-05 -5.6670061e-06 -0.00025547012 0.00048970325 -514.32872 0 Loop time of 0.736494 on 1 procs for 590 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.325710203 -514.328717412 -514.328717412 Force two-norm initial, final = 0.570837 5.71131e-07 Force max component initial, final = 0.530642 3.88356e-07 Final line search alpha, max atom move = 1 3.88356e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59955 | 0.59955 | 0.59955 | 0.0 | 81.41 Neigh | 0.056316 | 0.056316 | 0.056316 | 0.0 | 7.65 Comm | 0.022318 | 0.022318 | 0.022318 | 0.0 | 3.03 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.08 Other | | 0.05758 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24731 ave 24731 max 24731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24731 Ave neighs/atom = 213.198 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040519 -514.43232 -514.43232 -359.87976 -98.449866 -94.166939 -887.02247 -514.43232 0 1040600 -514.43704 -514.43704 -10.902524 -32.377345 -29.771931 29.441703 -514.43704 0 1040700 -514.43716 -514.43716 -1.1218391 -6.4833189 1.7589182 1.3588834 -514.43716 0 1040800 -514.43716 -514.43716 4.955812 1.1679614 7.3241417 6.3753327 -514.43716 0 1040900 -514.43717 -514.43717 -0.15801559 -0.00895266 0.82267922 -1.2877733 -514.43717 0 1041000 -514.43717 -514.43717 0.20549661 0.29553141 -0.053418468 0.3743769 -514.43717 0 1041100 -514.43717 -514.43717 0.019692267 0.007031388 -0.093224666 0.14527008 -514.43717 0 1041200 -514.43717 -514.43717 0.01482688 -0.097275562 0.046777752 0.094978448 -514.43717 0 1041300 -514.43717 -514.43717 0.0078967233 0.0026672883 0.0055455764 0.015477305 -514.43717 0 1041345 -514.43717 -514.43717 -6.6644162e-05 -0.00053239556 -0.0011813764 0.0015138395 -514.43717 0 Loop time of 1.04436 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 = -514.432324664 -514.437166181 -514.437166181 Force two-norm initial, final = 0.749104 2.28117e-06 Force max component initial, final = 0.703159 1.19997e-06 Final line search alpha, max atom move = 1 1.19997e-06 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88256 | 0.88256 | 0.88256 | 0.0 | 84.51 Neigh | 0.042456 | 0.042456 | 0.042456 | 0.0 | 4.07 Comm | 0.031024 | 0.031024 | 0.031024 | 0.0 | 2.97 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.09 Other | | 0.08718 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24755 ave 24755 max 24755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24755 Ave neighs/atom = 213.405 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041345 -514.56883 -514.56883 -408.26308 -45.638664 -112.98699 -1066.1636 -514.56883 0 1041400 -514.57494 -514.57494 76.935716 95.738812 143.91542 -8.8470823 -514.57494 0 1041500 -514.57521 -514.57521 -4.9398332 -5.8349312 -10.873355 1.8887865 -514.57521 0 1041600 -514.57521 -514.57521 1.1611035 1.8316529 -0.77676117 2.4284187 -514.57521 0 1041700 -514.57521 -514.57521 -0.63193675 -0.71628789 -0.65564034 -0.52388204 -514.57521 0 1041763 -514.57521 -514.57521 0.027740064 0.033235925 0.018414027 0.031570241 -514.57521 0 Loop time of 0.562702 on 1 procs for 418 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.568826966 -514.575212366 -514.575212366 Force two-norm initial, final = 0.894445 4.21821e-05 Force max component initial, final = 0.844678 2.63152e-05 Final line search alpha, max atom move = 1 2.63152e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44772 | 0.44772 | 0.44772 | 0.0 | 79.57 Neigh | 0.052593 | 0.052593 | 0.052593 | 0.0 | 9.35 Comm | 0.01769 | 0.01769 | 0.01769 | 0.0 | 3.14 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.08 Other | | 0.04411 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24771 ave 24771 max 24771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24771 Ave neighs/atom = 213.543 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041763 -514.73219 -514.73219 -422.6357 37.506677 -120.96476 -1184.449 -514.73219 0 1041800 -514.73844 -514.73844 19.593581 93.064005 -14.026119 -20.257144 -514.73844 0 1041900 -514.73936 -514.73936 2.0878946 5.5285823 -1.9589735 2.6940749 -514.73936 0 1042000 -514.73938 -514.73938 -2.7831715 -1.112591 -7.4428906 0.20596714 -514.73938 0 1042100 -514.73938 -514.73938 -0.5576164 -0.10630593 -1.1379899 -0.42855333 -514.73938 0 1042200 -514.73938 -514.73938 -0.054223807 0.043983019 -0.19508739 -0.011567051 -514.73938 0 Loop time of 0.589045 on 1 procs for 437 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.732189728 -514.739383474 -514.739383474 Force two-norm initial, final = 0.991708 0.000158971 Force max component initial, final = 0.93781 0.000154381 Final line search alpha, max atom move = 1 0.000154381 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4745 | 0.4745 | 0.4745 | 0.0 | 80.55 Neigh | 0.049074 | 0.049074 | 0.049074 | 0.0 | 8.33 Comm | 0.018438 | 0.018438 | 0.018438 | 0.0 | 3.13 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.09 Other | | 0.04638 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24775 ave 24775 max 24775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24775 Ave neighs/atom = 213.578 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042200 -514.9152 -514.9152 -401.25852 135.65347 -113.31712 -1226.1119 -514.9152 0 1042300 -514.92222 -514.92222 53.212528 22.347392 41.416845 95.873348 -514.92222 0 1042400 -514.92228 -514.92228 -4.102433 -5.6753451 -5.6512612 -0.98069269 -514.92228 0 1042500 -514.92228 -514.92228 -0.14490687 0.34940556 0.19090235 -0.97502852 -514.92228 0 1042600 -514.92228 -514.92228 -0.090496093 -0.0018320557 -0.19296778 -0.076688445 -514.92228 0 1042700 -514.92228 -514.92228 0.062623978 0.064054732 0.092350416 0.031466787 -514.92228 0 1042702 -514.92228 -514.92228 0.0099421385 0.0071338597 -0.043158094 0.06585065 -514.92228 0 Loop time of 0.646515 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 = -514.915200355 -514.922276958 -514.922276958 Force two-norm initial, final = 1.03026 7.07659e-05 Force max component initial, final = 0.970219 5.21106e-05 Final line search alpha, max atom move = 1 5.21106e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53183 | 0.53183 | 0.53183 | 0.0 | 82.26 Neigh | 0.043167 | 0.043167 | 0.043167 | 0.0 | 6.68 Comm | 0.019392 | 0.019392 | 0.019392 | 0.0 | 3.00 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.08 Other | | 0.05147 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24804 ave 24804 max 24804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24804 Ave neighs/atom = 213.828 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042702 -515.10682 -515.10682 -353.55246 219.435 -90.029076 -1190.0633 -515.10682 0 1042800 -515.11296 -515.11296 -7.64781 -3.8031635 -3.7004786 -15.439788 -515.11296 0 1042900 -515.11301 -515.11301 1.9720924 -1.7304054 4.8054719 2.8412108 -515.11301 0 1043000 -515.11301 -515.11301 -0.31936119 -0.41653933 -0.21898587 -0.32255837 -515.11301 0 1043100 -515.11301 -515.11301 -0.00021077628 0.00034698669 -0.00035648321 -0.00062283232 -515.11301 0 1043175 -515.11301 -515.11301 -9.2137629e-05 2.2515526e-06 -0.00015238764 -0.0001262768 -515.11301 0 Loop time of 0.621888 on 1 procs for 473 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.106819184 -515.113010209 -515.113010209 Force two-norm initial, final = 1.00826 1.72275e-07 Force max component initial, final = 0.941204 1.20479e-07 Final line search alpha, max atom move = 1 1.20479e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50241 | 0.50241 | 0.50241 | 0.0 | 80.79 Neigh | 0.050606 | 0.050606 | 0.050606 | 0.0 | 8.14 Comm | 0.019649 | 0.019649 | 0.019649 | 0.0 | 3.16 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.10 Other | | 0.04851 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24847 ave 24847 max 24847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24847 Ave neighs/atom = 214.198 Neighbor list builds = 83 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043175 -515.29395 -515.29395 -299.71809 254.62348 -59.730317 -1094.0474 -515.29395 0 1043200 -515.29825 -515.29825 -23.347843 -76.183422 -49.542093 55.681984 -515.29825 0 1043300 -515.29881 -515.29881 18.052996 -12.049521 41.476389 24.732119 -515.29881 0 1043400 -515.29885 -515.29885 1.9061666 -2.9855505 9.0319908 -0.32794039 -515.29885 0 1043500 -515.29885 -515.29885 2.1298659 3.8840126 0.53035106 1.9752342 -515.29885 0 1043600 -515.29885 -515.29885 -1.4345468 -2.2042839 -1.4089119 -0.69044465 -515.29885 0 1043700 -515.29885 -515.29885 0.00048440821 0.0022745023 0.0043084996 -0.0051297772 -515.29885 0 1043737 -515.29885 -515.29885 0.0067193054 0.0066818763 0.0043981606 0.0090778794 -515.29885 0 Loop time of 0.927226 on 1 procs for 562 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.293949127 -515.298850539 -515.298850539 Force two-norm initial, final = 0.933793 1.14995e-05 Force max component initial, final = 0.864902 7.17756e-06 Final line search alpha, max atom move = 1 7.17756e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74768 | 0.74768 | 0.74768 | 0.0 | 80.64 Neigh | 0.071937 | 0.071937 | 0.071937 | 0.0 | 7.76 Comm | 0.044273 | 0.044273 | 0.044273 | 0.0 | 4.77 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.08 Other | | 0.06249 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24855 ave 24855 max 24855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24855 Ave neighs/atom = 214.267 Neighbor list builds = 138 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043737 -515.46352 -515.46352 -247.98171 230.35047 -23.165029 -951.13058 -515.46352 0 1043800 -515.46692 -515.46692 -18.669544 -33.847956 -37.904296 15.743621 -515.46692 0 1043900 -515.467 -515.467 1.5713137 17.908548 -0.13918495 -13.055422 -515.467 0 1044000 -515.467 -515.467 -0.0016631327 -1.3197649 4.5803225 -3.265547 -515.467 0 1044100 -515.46701 -515.46701 0.40225017 3.2312367 0.04226063 -2.0667469 -515.46701 0 1044184 -515.46701 -515.46701 -0.0014012928 -0.0082488483 0.019101512 -0.015056542 -515.46701 0 Loop time of 0.548046 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.463519284 -515.467005395 -515.467005395 Force two-norm initial, final = 0.812121 3.36761e-05 Force max component initial, final = 0.751674 1.50929e-05 Final line search alpha, max atom move = 1 1.50929e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4426 | 0.4426 | 0.4426 | 0.0 | 80.76 Neigh | 0.045871 | 0.045871 | 0.045871 | 0.0 | 8.37 Comm | 0.017457 | 0.017457 | 0.017457 | 0.0 | 3.19 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.10 Other | | 0.04149 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24847 ave 24847 max 24847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24847 Ave neighs/atom = 214.198 Neighbor list builds = 96 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044184 -515.60389 -515.60389 -199.64578 150.26199 20.83971 -770.03905 -515.60389 0 1044200 -515.60568 -515.60568 3.485016 -43.987674 27.360659 27.082063 -515.60568 0 1044300 -515.60604 -515.60604 8.5108436 8.2319326 19.63739 -2.3367919 -515.60604 0 1044400 -515.60605 -515.60605 -1.8326915 -2.5225939 -2.4286084 -0.54687212 -515.60605 0 1044500 -515.60605 -515.60605 -0.26873988 -1.671377 -0.52286842 1.3880258 -515.60605 0 1044600 -515.60605 -515.60605 0.0054692343 0.0010831779 0.055896235 -0.04057171 -515.60605 0 1044700 -515.60605 -515.60605 -0.056800371 -0.091638678 -0.042268083 -0.036494353 -515.60605 0 1044800 -515.60605 -515.60605 0.017255093 0.02259205 0.0058049028 0.023368326 -515.60605 0 1044882 -515.60605 -515.60605 0.00037785873 0.00052093898 -0.00013079085 0.00074342806 -515.60605 0 Loop time of 0.820789 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 = -515.603894771 -515.606050178 -515.606050178 Force two-norm initial, final = 0.651097 8.3653e-07 Force max component initial, final = 0.608411 5.87462e-07 Final line search alpha, max atom move = 1 5.87462e-07 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68667 | 0.68667 | 0.68667 | 0.0 | 83.66 Neigh | 0.0449 | 0.0449 | 0.0449 | 0.0 | 5.47 Comm | 0.024248 | 0.024248 | 0.024248 | 0.0 | 2.95 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.08 Other | | 0.06416 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044882 -515.70608 -515.70608 -155.55289 26.160417 70.826525 -563.6456 -515.70608 0 1044900 -515.70698 -515.70698 35.064204 37.162737 39.525993 28.503881 -515.70698 0 1045000 -515.70716 -515.70716 -3.1599086 -10.266604 -7.3925989 8.1794768 -515.70716 0 1045100 -515.70717 -515.70717 -2.3863004 -11.247461 3.6932178 0.39534153 -515.70717 0 1045200 -515.70717 -515.70717 2.679407 1.3417082 5.0869349 1.6095778 -515.70717 0 1045300 -515.70717 -515.70717 -0.0070117474 -0.0025625 0.043093388 -0.06156613 -515.70717 0 1045400 -515.70717 -515.70717 0.0059693973 0.027624226 -0.0043929791 -0.0053230549 -515.70717 0 1045407 -515.70717 -515.70717 -0.00040300478 0.00040674915 -0.0015149046 -0.00010085889 -515.70717 0 Loop time of 0.64966 on 1 procs for 525 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 = -515.706084701 -515.707170962 -515.707170962 Force two-norm initial, final = 0.471365 5.65218e-06 Force max component initial, final = 0.445261 1.19655e-06 Final line search alpha, max atom move = 1 1.19655e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53498 | 0.53498 | 0.53498 | 0.0 | 82.35 Neigh | 0.043672 | 0.043672 | 0.043672 | 0.0 | 6.72 Comm | 0.019798 | 0.019798 | 0.019798 | 0.0 | 3.05 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.09 Other | | 0.05047 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045407 -515.76471 -515.76471 -115.03016 -122.67257 124.11514 -346.53305 -515.76471 0 1045500 -515.76509 -515.76509 4.1503009 -11.893743 14.067452 10.277194 -515.76509 0 1045600 -515.76509 -515.76509 -0.23450827 1.0894084 -0.72508169 -1.0678515 -515.76509 0 1045700 -515.76509 -515.76509 -0.021185789 -0.070406514 -0.0049290446 0.01177819 -515.76509 0 1045800 -515.76509 -515.76509 -0.0066796957 -0.0098661327 -0.0034423548 -0.0067305995 -515.76509 0 1045900 -515.76509 -515.76509 1.2959293e-06 5.1949381e-06 -3.4743749e-06 2.1672246e-06 -515.76509 0 1046000 -515.76509 -515.76509 -5.9942404e-08 -6.7030669e-09 -9.3001285e-08 -8.012286e-08 -515.76509 0 1046100 -515.76509 -515.76509 -1.1878715e-09 -2.1453978e-09 -1.6863601e-09 2.681435e-10 -515.76509 0 1046108 -515.76509 -515.76509 4.4404776e-09 5.0426117e-09 6.36238e-09 1.9164412e-09 -515.76509 0 Loop time of 0.823424 on 1 procs for 701 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.764706605 -515.765089709 -515.765089709 Force two-norm initial, final = 0.317736 7.08767e-12 Force max component initial, final = 0.273716 5.02472e-12 Final line search alpha, max atom move = 1 5.02472e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71196 | 0.71196 | 0.71196 | 0.0 | 86.46 Neigh | 0.018934 | 0.018934 | 0.018934 | 0.0 | 2.30 Comm | 0.023878 | 0.023878 | 0.023878 | 0.0 | 2.90 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.10 Other | | 0.06765 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 1046108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046108 -515.77847 -515.77847 -75.209584 -271.67018 177.98319 -131.94176 -515.77847 0 1046200 -515.77854 -515.77854 -1.6664199 0.96108671 -0.061623371 -5.898723 -515.77854 0 1046300 -515.77854 -515.77854 0.98970969 -0.48683526 2.6481718 0.80779258 -515.77854 0 1046400 -515.77854 -515.77854 0.059565639 0.072112669 -1.4525266 1.5591109 -515.77854 0 1046500 -515.77854 -515.77854 -0.11369227 0.049740647 -0.16615358 -0.22466387 -515.77854 0 1046592 -515.77854 -515.77854 -0.020962258 -0.0079629624 -0.026459141 -0.028464669 -515.77854 0 Loop time of 0.598686 on 1 procs for 484 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.778474163 -515.778541972 -515.778541972 Force two-norm initial, final = 0.2783 3.16706e-05 Force max component initial, final = 0.214567 2.24814e-05 Final line search alpha, max atom move = 1 2.24814e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51989 | 0.51989 | 0.51989 | 0.0 | 86.84 Neigh | 0.011264 | 0.011264 | 0.011264 | 0.0 | 1.88 Comm | 0.016681 | 0.016681 | 0.016681 | 0.0 | 2.79 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.08 Other | | 0.05025 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24900 ave 24900 max 24900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24900 Ave neighs/atom = 214.655 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 : 1046592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046592 -515.75017 -515.75017 -33.81353 -397.61455 227.96092 68.213039 -515.75017 0 1046600 -515.75025 -515.75025 -14.341076 28.540065 -60.905463 -10.657829 -515.75025 0 1046700 -515.75026 -515.75026 0.69342291 0.12439788 3.9064484 -1.9505776 -515.75026 0 1046800 -515.75026 -515.75026 0.1739067 -0.13260861 0.046427931 0.60790079 -515.75026 0 1046900 -515.75026 -515.75026 0.14277499 0.42128118 0.26475121 -0.25770742 -515.75026 0 1047000 -515.75026 -515.75026 -0.0030787855 0.01660253 0.042422546 -0.068261432 -515.75026 0 1047100 -515.75026 -515.75026 -9.275459e-05 -0.0001767544 -0.00034996171 0.00024845234 -515.75026 0 1047170 -515.75026 -515.75026 -2.5159755e-06 -2.2915812e-06 -2.1320894e-06 -3.124256e-06 -515.75026 0 Loop time of 0.660222 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 = -515.750172233 -515.750264147 -515.750264147 Force two-norm initial, final = 0.367773 4.55308e-09 Force max component initial, final = 0.314024 2.46732e-09 Final line search alpha, max atom move = 1 2.46732e-09 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57998 | 0.57998 | 0.57998 | 0.0 | 87.85 Neigh | 0.0055757 | 0.0055757 | 0.0055757 | 0.0 | 0.84 Comm | 0.018503 | 0.018503 | 0.018503 | 0.0 | 2.80 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.10 Other | | 0.05534 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 1047170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047170 -515.68609 -515.68609 7.9712711 -485.63229 266.07099 243.47511 -515.68609 0 1047200 -515.68643 -515.68643 -3.2634813 36.200787 -27.365653 -18.625578 -515.68643 0 1047300 -515.68645 -515.68645 1.5794845 1.7941615 0.6855874 2.2587045 -515.68645 0 1047400 -515.68645 -515.68645 1.1815515 0.672906 2.3566137 0.51513483 -515.68645 0 1047500 -515.68645 -515.68645 0.48115916 0.63069511 0.1484215 0.66436087 -515.68645 0 1047600 -515.68645 -515.68645 -0.015218609 0.076600566 -0.047762679 -0.074493715 -515.68645 0 1047700 -515.68645 -515.68645 -0.041148699 -0.023666161 -0.054705645 -0.045074291 -515.68645 0 1047800 -515.68645 -515.68645 -7.2612281e-05 2.8903289e-05 0.00089835085 -0.001145091 -515.68645 0 1047823 -515.68645 -515.68645 -0.00032738274 -0.00020088015 -0.00062296996 -0.00015829811 -515.68645 0 Loop time of 0.769021 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 = -515.686092981 -515.686447791 -515.686447791 Force two-norm initial, final = 0.484839 7.26078e-07 Force max component initial, final = 0.383533 4.91932e-07 Final line search alpha, max atom move = 1 4.91932e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67646 | 0.67646 | 0.67646 | 0.0 | 87.96 Neigh | 0.0057342 | 0.0057342 | 0.0057342 | 0.0 | 0.75 Comm | 0.021306 | 0.021306 | 0.021306 | 0.0 | 2.77 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.08 Other | | 0.0647 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24893 ave 24893 max 24893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24893 Ave neighs/atom = 214.595 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 : 1047823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047823 -515.5951 -515.5951 50.399764 -524.42275 287.70643 387.91562 -515.5951 0 1047900 -515.59583 -515.59583 -7.3375211 -10.028417 -8.3872813 -3.5968648 -515.59583 0 1048000 -515.59584 -515.59584 0.6438439 -0.067323127 1.981245 0.017609782 -515.59584 0 1048100 -515.59584 -515.59584 -0.22993657 -0.3455209 -0.25365251 -0.090636294 -515.59584 0 1048200 -515.59584 -515.59584 -5.0053633e-05 -0.0007670344 -0.0010630153 0.0016798888 -515.59584 0 1048300 -515.59584 -515.59584 -8.730441e-06 -8.3285122e-06 -8.6266526e-06 -9.236158e-06 -515.59584 0 1048306 -515.59584 -515.59584 -1.0359743e-07 -7.2978497e-07 -4.1905475e-07 8.3804742e-07 -515.59584 0 Loop time of 0.625734 on 1 procs for 483 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 = -515.595104089 -515.595835995 -515.595835995 Force two-norm initial, final = 0.575887 5.37415e-09 Force max component initial, final = 0.414176 1.22794e-09 Final line search alpha, max atom move = 1 1.22794e-09 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52324 | 0.52324 | 0.52324 | 0.0 | 83.62 Neigh | 0.030943 | 0.030943 | 0.030943 | 0.0 | 4.95 Comm | 0.019295 | 0.019295 | 0.019295 | 0.0 | 3.08 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.10 Other | | 0.0515 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24866 ave 24866 max 24866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24866 Ave neighs/atom = 214.362 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048306 -515.48759 -515.48759 94.572831 -508.25163 291.4352 500.53493 -515.48759 0 1048400 -515.4887 -515.4887 2.4525143 3.4276164 4.0913292 -0.16140261 -515.4887 0 1048500 -515.4887 -515.4887 -0.51269577 -0.90248491 4.7231281e-05 -0.63564962 -515.4887 0 1048600 -515.4887 -515.4887 -0.17233285 0.070978279 -0.1678088 -0.42016804 -515.4887 0 1048700 -515.4887 -515.4887 0.0023765143 0.014192717 0.00051153139 -0.0075747052 -515.4887 0 1048800 -515.4887 -515.4887 0.0024892366 0.0061345817 0.0083065014 -0.0069733731 -515.4887 0 1048876 -515.4887 -515.4887 3.5346727e-06 1.8948487e-05 6.6602695e-07 -9.0104959e-06 -515.4887 0 Loop time of 0.693929 on 1 procs for 570 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.487591568 -515.48870011 -515.48870011 Force two-norm initial, final = 0.626336 4.31662e-08 Force max component initial, final = 0.401427 1.49709e-08 Final line search alpha, max atom move = 1 1.49709e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59527 | 0.59527 | 0.59527 | 0.0 | 85.78 Neigh | 0.021434 | 0.021434 | 0.021434 | 0.0 | 3.09 Comm | 0.019728 | 0.019728 | 0.019728 | 0.0 | 2.84 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.08 Other | | 0.05682 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24866 ave 24866 max 24866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24866 Ave neighs/atom = 214.362 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048876 -515.37441 -515.37441 140.53421 -438.81756 277.77054 582.64966 -515.37441 0 1048900 -515.37565 -515.37565 4.9188355 -16.064145 17.152923 13.667728 -515.37565 0 1049000 -515.37581 -515.37581 -3.7689017 -0.0098019352 -5.3471267 -5.9497766 -515.37581 0 1049100 -515.37581 -515.37581 0.10533948 0.24565578 0.076164733 -0.0058020666 -515.37581 0 1049200 -515.37581 -515.37581 -0.67533842 -0.54135463 -0.98564888 -0.49901174 -515.37581 0 1049300 -515.37581 -515.37581 0.051203515 0.090582712 0.014556512 0.048471321 -515.37581 0 1049400 -515.37581 -515.37581 8.0498253e-06 6.8832592e-05 2.5231681e-05 -6.9914797e-05 -515.37581 0 1049442 -515.37581 -515.37581 1.2948337e-06 4.2581631e-05 2.4814978e-05 -6.3512109e-05 -515.37581 0 Loop time of 0.707625 on 1 procs for 566 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.374410941 -515.375807914 -515.375807914 Force two-norm initial, final = 0.637631 6.40624e-08 Force max component initial, final = 0.460232 5.01633e-08 Final line search alpha, max atom move = 1 5.01633e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59796 | 0.59796 | 0.59796 | 0.0 | 84.50 Neigh | 0.029478 | 0.029478 | 0.029478 | 0.0 | 4.17 Comm | 0.021184 | 0.021184 | 0.021184 | 0.0 | 2.99 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.10 Other | | 0.05812 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24870 ave 24870 max 24870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24870 Ave neighs/atom = 214.397 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049442 -515.26585 -515.26585 181.65375 -330.52241 248.67468 626.80898 -515.26585 0 1049500 -515.26727 -515.26727 11.248778 12.903818 -17.849872 38.692388 -515.26727 0 1049600 -515.26736 -515.26736 1.1381952 1.2176307 1.3731721 0.82378281 -515.26736 0 1049700 -515.26736 -515.26736 -0.26419869 -0.30379916 -0.23571014 -0.25308678 -515.26736 0 1049800 -515.26736 -515.26736 0.0029941306 0.0055037797 -0.0009206926 0.0043993048 -515.26736 0 1049900 -515.26736 -515.26736 -4.2889167e-05 -4.1187053e-05 -3.9346935e-05 -4.8133512e-05 -515.26736 0 1050000 -515.26736 -515.26736 1.3207545e-07 1.2595644e-07 1.4708945e-07 1.2318046e-07 -515.26736 0 1050022 -515.26736 -515.26736 -4.886539e-09 -8.827685e-09 2.195222e-09 -8.0271539e-09 -515.26736 0 Loop time of 0.748373 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 = -515.265846263 -515.267362826 -515.267362826 Force two-norm initial, final = 0.615627 2.02838e-11 Force max component initial, final = 0.495182 6.97614e-12 Final line search alpha, max atom move = 1 6.97614e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60125 | 0.60125 | 0.60125 | 0.0 | 80.34 Neigh | 0.064049 | 0.064049 | 0.064049 | 0.0 | 8.56 Comm | 0.023417 | 0.023417 | 0.023417 | 0.0 | 3.13 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.09 Other | | 0.05881 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24857 ave 24857 max 24857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24857 Ave neighs/atom = 214.284 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050022 -515.17056 -515.17056 206.69404 -209.2505 207.26455 622.06807 -515.17056 0 1050100 -515.17194 -515.17194 -30.193574 -26.379625 -15.761757 -48.439341 -515.17194 0 1050200 -515.17197 -515.17197 -0.7389866 -0.1721967 -1.0928387 -0.95192445 -515.17197 0 1050300 -515.17197 -515.17197 -0.19333863 -0.41052538 -0.1304964 -0.038994102 -515.17197 0 1050400 -515.17197 -515.17197 0.088705608 -0.15519519 -0.026938682 0.44825069 -515.17197 0 1050500 -515.17197 -515.17197 0.0062484221 0.04753602 -0.0027737527 -0.026017001 -515.17197 0 1050600 -515.17197 -515.17197 0.0029678934 -0.0095154926 0.0066202895 0.011798883 -515.17197 0 1050700 -515.17197 -515.17197 0.0067564659 0.027748845 4.3697667e-05 -0.0075231446 -515.17197 0 1050800 -515.17197 -515.17197 -3.8925104e-07 1.455451e-06 -1.6589662e-06 -9.6423791e-07 -515.17197 0 1050900 -515.17197 -515.17197 -5.4385705e-09 -1.9013441e-08 -8.421503e-09 1.1119233e-08 -515.17197 0 1050919 -515.17197 -515.17197 5.0535285e-09 4.7230512e-09 -6.9157235e-09 1.7353258e-08 -515.17197 0 Loop time of 1.09422 on 1 procs for 897 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.170558613 -515.17196824 -515.17196824 Force two-norm initial, final = 0.564802 2.16712e-11 Force max component initial, final = 0.491523 1.37109e-11 Final line search alpha, max atom move = 1 1.37109e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94055 | 0.94055 | 0.94055 | 0.0 | 85.96 Neigh | 0.028677 | 0.028677 | 0.028677 | 0.0 | 2.62 Comm | 0.031796 | 0.031796 | 0.031796 | 0.0 | 2.91 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.09 Other | | 0.09202 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24857 ave 24857 max 24857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24857 Ave neighs/atom = 214.284 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050919 -515.09497 -515.09497 203.89512 -110.46114 157.17634 564.97016 -515.09497 0 1051000 -515.09604 -515.09604 -2.3625313 0.83956417 -6.9266689 -1.0004891 -515.09604 0 1051100 -515.09606 -515.09606 -1.2740049 0.69504605 -1.8559516 -2.6611092 -515.09606 0 1051200 -515.09606 -515.09606 -0.22068021 -0.35719794 0.1324066 -0.43724929 -515.09606 0 1051300 -515.09606 -515.09606 0.01525577 0.019549065 0.016668355 0.0095498892 -515.09606 0 1051387 -515.09606 -515.09606 -9.3838695e-05 -0.00019509944 -2.4487837e-05 -6.1928813e-05 -515.09606 0 Loop time of 0.617969 on 1 procs for 468 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.09497272 -515.096056938 -515.096056938 Force two-norm initial, final = 0.488493 2.59765e-07 Force max component initial, final = 0.446497 1.54224e-07 Final line search alpha, max atom move = 1 1.54224e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50053 | 0.50053 | 0.50053 | 0.0 | 81.00 Neigh | 0.048106 | 0.048106 | 0.048106 | 0.0 | 7.78 Comm | 0.019289 | 0.019289 | 0.019289 | 0.0 | 3.12 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.09 Other | | 0.04939 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24845 ave 24845 max 24845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24845 Ave neighs/atom = 214.181 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051387 -515.04321 -515.04321 173.38447 -44.792611 102.77728 462.16874 -515.04321 0 1051400 -515.04369 -515.04369 41.542738 -72.351392 127.08102 69.898589 -515.04369 0 1051500 -515.04386 -515.04386 -1.3464521 -3.7292494 1.683101 -1.9932078 -515.04386 0 1051600 -515.04386 -515.04386 -2.0945275 0.38984581 -4.3182748 -2.3551534 -515.04386 0 1051700 -515.04386 -515.04386 -0.82992254 -0.25433608 -1.1603477 -1.0750839 -515.04386 0 1051800 -515.04386 -515.04386 0.025496681 0.072902271 -0.1219797 0.12556748 -515.04386 0 1051900 -515.04386 -515.04386 0.0031624157 -0.00012309886 0.010504296 -0.00089394952 -515.04386 0 1052000 -515.04386 -515.04386 1.4675906e-05 0.00016791451 1.404637e-05 -0.00013793316 -515.04386 0 1052100 -515.04386 -515.04386 -1.3355465e-08 -1.0529266e-06 -1.2518399e-06 2.2647001e-06 -515.04386 0 1052200 -515.04386 -515.04386 -9.0742925e-08 -4.1990019e-08 -1.2172514e-07 -1.0851361e-07 -515.04386 0 1052283 -515.04386 -515.04386 -4.6805737e-09 -5.4943184e-09 1.0588356e-09 -9.6062382e-09 -515.04386 0 Loop time of 1.05733 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.043212752 -515.043858088 -515.043858088 Force two-norm initial, final = 0.386898 1.12516e-11 Force max component initial, final = 0.365325 7.59318e-12 Final line search alpha, max atom move = 1 7.59318e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91679 | 0.91679 | 0.91679 | 0.0 | 86.71 Neigh | 0.020851 | 0.020851 | 0.020851 | 0.0 | 1.97 Comm | 0.030182 | 0.030182 | 0.030182 | 0.0 | 2.85 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.02 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.09 Other | | 0.08828 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24856 ave 24856 max 24856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24856 Ave neighs/atom = 214.276 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 : 1052283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052283 -515.01727 -515.01727 122.55989 -5.289186 47.708461 325.26038 -515.01727 0 1052300 -515.01746 -515.01746 -23.445698 -71.410713 95.095831 -94.022212 -515.01746 0 1052400 -515.01753 -515.01753 3.3118227 2.1795112 8.2496665 -0.49370962 -515.01753 0 1052500 -515.01753 -515.01753 -0.2790392 0.1973538 -0.42281066 -0.61166075 -515.01753 0 1052600 -515.01753 -515.01753 0.29874827 0.43098442 0.25139672 0.21386366 -515.01753 0 1052700 -515.01753 -515.01753 0.084216801 0.16979321 -0.12676943 0.20962662 -515.01753 0 1052721 -515.01753 -515.01753 -0.001120585 0.049763226 -0.0061761989 -0.046948782 -515.01753 0 Loop time of 0.523687 on 1 procs for 438 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.01727328 -515.017526185 -515.017526185 Force two-norm initial, final = 0.264652 5.48208e-05 Force max component initial, final = 0.257148 3.93467e-05 Final line search alpha, max atom move = 1 3.93467e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45413 | 0.45413 | 0.45413 | 0.0 | 86.72 Neigh | 0.00986 | 0.00986 | 0.00986 | 0.0 | 1.88 Comm | 0.015169 | 0.015169 | 0.015169 | 0.0 | 2.90 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.10 Other | | 0.04384 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24832 ave 24832 max 24832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24832 Ave neighs/atom = 214.069 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 : 1052721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052721 -515.0176 -515.0176 56.195003 12.102128 -6.9976211 163.4805 -515.0176 0 1052800 -515.01764 -515.01764 -2.8118326 -0.19137723 -9.5492965 1.3051758 -515.01764 0 1052900 -515.01764 -515.01764 -0.62707221 -3.5956004 0.97507788 0.73930593 -515.01764 0 1053000 -515.01764 -515.01764 1.3729808 1.8946885 1.943407 0.28084693 -515.01764 0 1053100 -515.01764 -515.01764 0.12122185 0.036163425 0.14564562 0.18185651 -515.01764 0 1053200 -515.01764 -515.01764 0.00099378907 0.0010960682 0.0019628816 -7.758263e-05 -515.01764 0 1053300 -515.01764 -515.01764 1.0319243e-05 1.5166508e-05 1.1896655e-05 3.8945665e-06 -515.01764 0 1053365 -515.01764 -515.01764 -8.1402089e-09 1.8011077e-07 9.9605953e-08 -3.0413735e-07 -515.01764 0 Loop time of 0.737178 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.017596121 -515.017640979 -515.017640979 Force two-norm initial, final = 0.131277 2.94191e-10 Force max component initial, final = 0.129261 2.40471e-10 Final line search alpha, max atom move = 1 2.40471e-10 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63666 | 0.63666 | 0.63666 | 0.0 | 86.36 Neigh | 0.018235 | 0.018235 | 0.018235 | 0.0 | 2.47 Comm | 0.020751 | 0.020751 | 0.020751 | 0.0 | 2.81 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.09 Other | | 0.06071 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24815 ave 24815 max 24815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24815 Ave neighs/atom = 213.922 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053365 -515.04368 -515.04368 -13.161524 28.99239 -59.641953 -8.8350091 -515.04368 0 1053400 -515.04377 -515.04377 -4.2014408 -2.0450706 -1.8291279 -8.730124 -515.04377 0 1053500 -515.04378 -515.04378 0.97372955 1.3452296 0.34485676 1.2311023 -515.04378 0 1053600 -515.04378 -515.04378 0.15643182 0.078437627 0.18632547 0.20453237 -515.04378 0 1053700 -515.04378 -515.04378 0.014799875 0.0021393271 0.0013192305 0.040941066 -515.04378 0 1053767 -515.04378 -515.04378 0.00064998918 0.001465787 -0.00065958977 0.0011437704 -515.04378 0 Loop time of 0.455995 on 1 procs for 402 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 = -515.043679773 -515.043776304 -515.043776304 Force two-norm initial, final = 0.0746451 1.72896e-06 Force max component initial, final = 0.0471599 1.15899e-06 Final line search alpha, max atom move = 1 1.15899e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3976 | 0.3976 | 0.3976 | 0.0 | 87.19 Neigh | 0.0069931 | 0.0069931 | 0.0069931 | 0.0 | 1.53 Comm | 0.01326 | 0.01326 | 0.01326 | 0.0 | 2.91 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.10 Other | | 0.03756 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24791 ave 24791 max 24791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24791 Ave neighs/atom = 213.716 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 : 1053767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053767 -515.09409 -515.09409 -75.481334 58.751412 -110.36212 -174.83329 -515.09409 0 1053800 -515.09445 -515.09445 -5.8674724 -19.856081 -5.2748821 7.5285456 -515.09445 0 1053900 -515.09447 -515.09447 0.042146648 -2.3015924 0.76834296 1.6596893 -515.09447 0 1054000 -515.09447 -515.09447 -0.072556159 -0.10600628 -0.34613529 0.2344731 -515.09447 0 1054100 -515.09447 -515.09447 0.11892592 -0.44975745 0.23058229 0.57595292 -515.09447 0 1054200 -515.09447 -515.09447 0.45462843 0.34098834 0.3974206 0.62547634 -515.09447 0 1054300 -515.09447 -515.09447 0.011350131 0.053744636 0.0039489398 -0.023643183 -515.09447 0 1054400 -515.09447 -515.09447 -0.0019324617 -0.0025985759 0.00055194685 -0.0037507559 -515.09447 0 1054500 -515.09447 -515.09447 -0.00086292419 -0.00088434505 -0.00069387395 -0.0010105536 -515.09447 0 1054541 -515.09447 -515.09447 6.7669225e-06 7.3993411e-06 6.2049141e-06 6.6965123e-06 -515.09447 0 Loop time of 0.90709 on 1 procs for 774 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.094091674 -515.09447235 -515.09447235 Force two-norm initial, final = 0.193834 1.23154e-08 Force max component initial, final = 0.13824 5.84999e-09 Final line search alpha, max atom move = 1 5.84999e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78476 | 0.78476 | 0.78476 | 0.0 | 86.51 Neigh | 0.017704 | 0.017704 | 0.017704 | 0.0 | 1.95 Comm | 0.026268 | 0.026268 | 0.026268 | 0.0 | 2.90 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.09 Other | | 0.07734 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24812 ave 24812 max 24812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24812 Ave neighs/atom = 213.897 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 : 1054541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054541 -515.16607 -515.16607 -118.8019 116.90129 -158.00398 -315.30302 -515.16607 0 1054600 -515.16683 -515.16683 2.4048762 4.4263103 -2.0329534 4.8212718 -515.16683 0 1054700 -515.16684 -515.16684 -2.5087066 -1.0296847 -4.182559 -2.3138761 -515.16684 0 1054800 -515.16684 -515.16684 -0.44404061 -0.26733676 -0.85259293 -0.21219215 -515.16684 0 1054900 -515.16684 -515.16684 -0.014205324 -0.013889696 -0.013910957 -0.014815318 -515.16684 0 1055000 -515.16684 -515.16684 -0.00039171427 -0.00040358868 -0.00042085155 -0.00035070257 -515.16684 0 1055091 -515.16684 -515.16684 -2.3321304e-08 2.1713862e-07 5.3903997e-07 -8.261425e-07 -515.16684 0 Loop time of 0.672212 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.166068863 -515.166839108 -515.166839108 Force two-norm initial, final = 0.319738 8.88157e-10 Force max component initial, final = 0.249285 6.53166e-10 Final line search alpha, max atom move = 1 6.53166e-10 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58013 | 0.58013 | 0.58013 | 0.0 | 86.30 Neigh | 0.01241 | 0.01241 | 0.01241 | 0.0 | 1.85 Comm | 0.020121 | 0.020121 | 0.020121 | 0.0 | 2.99 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.10 Other | | 0.05872 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24845 ave 24845 max 24845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24845 Ave neighs/atom = 214.181 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 : 1055091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055091 -515.2552 -515.2552 -136.85262 208.25487 -200.56317 -418.24958 -515.2552 0 1055100 -515.256 -515.256 108.70572 355.52707 -90.53979 61.129887 -515.256 0 1055200 -515.25631 -515.25631 3.1303811 16.093954 -4.921616 -1.7811942 -515.25631 0 1055300 -515.25631 -515.25631 -0.05488864 -0.65672705 -0.21152566 0.70358679 -515.25631 0 1055400 -515.25631 -515.25631 0.0096136725 -0.0014260726 0.031086728 -0.00081963768 -515.25631 0 1055500 -515.25631 -515.25631 -1.4144501e-05 -0.00023592477 0.00020195503 -8.4637702e-06 -515.25631 0 1055600 -515.25631 -515.25631 -5.690397e-08 -9.7029466e-08 2.9751755e-08 -1.034342e-07 -515.25631 0 1055610 -515.25631 -515.25631 3.4811207e-08 4.8159956e-08 5.3507289e-08 2.7663769e-09 -515.25631 0 Loop time of 0.655832 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.25520174 -515.256308525 -515.256308525 Force two-norm initial, final = 0.428272 7.91687e-11 Force max component initial, final = 0.33063 4.22938e-11 Final line search alpha, max atom move = 1 4.22938e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55185 | 0.55185 | 0.55185 | 0.0 | 84.14 Neigh | 0.027522 | 0.027522 | 0.027522 | 0.0 | 4.20 Comm | 0.019668 | 0.019668 | 0.019668 | 0.0 | 3.00 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.09 Other | | 0.05604 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055610 -515.35513 -515.35513 -137.22618 306.54971 -236.32163 -481.90661 -515.35513 0 1055700 -515.35638 -515.35638 13.287887 24.622568 -0.29014048 15.531235 -515.35638 0 1055800 -515.35641 -515.35641 -0.101053 -0.88626942 -0.46180916 1.0449196 -515.35641 0 1055900 -515.35641 -515.35641 0.53941033 0.43995272 0.50598723 0.67229104 -515.35641 0 1056000 -515.35641 -515.35641 0.18200293 0.90894682 0.17035691 -0.53329493 -515.35641 0 1056100 -515.35641 -515.35641 0.24312461 0.14685458 0.33102584 0.2514934 -515.35641 0 1056200 -515.35641 -515.35641 0.011479754 0.030005351 -0.048180009 0.052613919 -515.35641 0 1056300 -515.35641 -515.35641 0.016017598 0.0089753193 0.020128834 0.01894864 -515.35641 0 1056400 -515.35641 -515.35641 4.8397236e-06 5.2155631e-06 4.1657727e-05 -3.2354119e-05 -515.35641 0 1056500 -515.35641 -515.35641 1.8393362e-08 1.0541037e-08 -6.865039e-08 1.1328944e-07 -515.35641 0 1056600 -515.35641 -515.35641 7.4104009e-09 -1.5985332e-09 1.1163775e-08 1.2665961e-08 -515.35641 0 1056601 -515.35641 -515.35641 -4.2767147e-09 -5.8242124e-09 -1.5197717e-09 -5.4861599e-09 -515.35641 0 Loop time of 1.18191 on 1 procs for 991 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.355125366 -515.356411866 -515.356411866 Force two-norm initial, final = 0.513104 9.87816e-12 Force max component initial, final = 0.380891 4.60198e-12 Final line search alpha, max atom move = 1 4.60198e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0021 | 1.0021 | 1.0021 | 0.0 | 84.78 Neigh | 0.042204 | 0.042204 | 0.042204 | 0.0 | 3.57 Comm | 0.035677 | 0.035677 | 0.035677 | 0.0 | 3.02 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.10 Other | | 0.1005 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24882 ave 24882 max 24882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24882 Ave neighs/atom = 214.5 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056601 -515.45753 -515.45753 -123.21185 392.7265 -262.04091 -500.32113 -515.45753 0 1056700 -515.45878 -515.45878 0.96825533 4.2545423 -3.095075 1.7452987 -515.45878 0 1056800 -515.45878 -515.45878 0.043116494 -1.4754463 2.402813 -0.79801725 -515.45878 0 1056900 -515.45878 -515.45878 0.0083659725 0.025260359 -0.018745037 0.018582596 -515.45878 0 1057000 -515.45878 -515.45878 3.142646e-06 -4.6861657e-06 1.4953695e-05 -8.3959155e-07 -515.45878 0 1057100 -515.45878 -515.45878 -1.7702993e-07 -1.8399143e-07 -1.9085662e-07 -1.5624174e-07 -515.45878 0 1057136 -515.45878 -515.45878 -3.0406137e-08 -3.2880813e-08 -3.1639251e-08 -2.6698348e-08 -515.45878 0 Loop time of 0.658881 on 1 procs for 535 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.457532145 -515.458783682 -515.458783682 Force two-norm initial, final = 0.564553 4.2668e-11 Force max component initial, final = 0.395383 2.59756e-11 Final line search alpha, max atom move = 1 2.59756e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54888 | 0.54888 | 0.54888 | 0.0 | 83.31 Neigh | 0.033455 | 0.033455 | 0.033455 | 0.0 | 5.08 Comm | 0.020512 | 0.020512 | 0.020512 | 0.0 | 3.11 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.10 Other | | 0.05526 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 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 : 1057136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057136 -515.55263 -515.55263 -96.755838 451.99406 -274.10656 -468.15501 -515.55263 0 1057200 -515.5536 -515.5536 -5.09601 3.8708278 -25.246188 6.0873307 -515.5536 0 1057300 -515.55364 -515.55364 -0.34066819 0.43831782 -1.0585906 -0.40173182 -515.55364 0 1057400 -515.55364 -515.55364 -0.28265529 -0.32036753 -0.2036751 -0.32392326 -515.55364 0 1057500 -515.55364 -515.55364 -0.0078025675 0.15138513 -0.054950082 -0.11984275 -515.55364 0 1057600 -515.55364 -515.55364 -0.00012457576 -0.00010327234 -0.00013439606 -0.00013605887 -515.55364 0 1057700 -515.55364 -515.55364 -1.0153047e-08 -1.5428755e-08 -6.1521232e-08 4.6490846e-08 -515.55364 0 1057725 -515.55364 -515.55364 -3.2632673e-08 -2.4655849e-08 -2.2425848e-08 -5.0816322e-08 -515.55364 0 Loop time of 0.729451 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.552632848 -515.55364178 -515.55364178 Force two-norm initial, final = 0.573765 5.06369e-11 Force max component initial, final = 0.369911 4.01561e-11 Final line search alpha, max atom move = 1 4.01561e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60946 | 0.60946 | 0.60946 | 0.0 | 83.55 Neigh | 0.034996 | 0.034996 | 0.034996 | 0.0 | 4.80 Comm | 0.021921 | 0.021921 | 0.021921 | 0.0 | 3.01 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.09 Other | | 0.06229 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24895 ave 24895 max 24895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24895 Ave neighs/atom = 214.612 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057725 -515.63001 -515.63001 -61.884121 470.53928 -270.00182 -386.18982 -515.63001 0 1057800 -515.63063 -515.63063 -1.6535684 1.8668736 -5.0923206 -1.7352581 -515.63063 0 1057900 -515.63065 -515.63065 1.7557998 2.0334818 2.3340855 0.89983195 -515.63065 0 1058000 -515.63065 -515.63065 -0.54684111 -0.20153698 -0.26695385 -1.1720325 -515.63065 0 1058100 -515.63065 -515.63065 0.42471219 0.35949924 0.87352273 0.041114593 -515.63065 0 1058156 -515.63065 -515.63065 0.0044891727 0.012575497 -0.00075848112 0.0016505019 -515.63065 0 Loop time of 0.535087 on 1 procs for 431 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 = -515.630006168 -515.630646315 -515.630646315 Force two-norm initial, final = 0.536002 1.15225e-05 Force max component initial, final = 0.371753 9.93219e-06 Final line search alpha, max atom move = 1 9.93219e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44932 | 0.44932 | 0.44932 | 0.0 | 83.97 Neigh | 0.023017 | 0.023017 | 0.023017 | 0.0 | 4.30 Comm | 0.016351 | 0.016351 | 0.016351 | 0.0 | 3.06 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.10 Other | | 0.04575 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24902 ave 24902 max 24902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24902 Ave neighs/atom = 214.672 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058156 -515.67973 -515.67973 -23.189445 439.8691 -248.90794 -260.5295 -515.67973 0 1058200 -515.68 -515.68 -5.658984 0.77931972 -19.295951 1.5396797 -515.68 0 1058300 -515.68001 -515.68001 -0.26972808 -0.80006379 0.50804013 -0.51716056 -515.68001 0 1058400 -515.68001 -515.68001 -0.2289171 -0.034789779 -0.31008024 -0.34188127 -515.68001 0 1058500 -515.68001 -515.68001 -0.031434318 0.028599686 -0.059135949 -0.06376669 -515.68001 0 1058600 -515.68001 -515.68001 -1.3696312e-05 -0.00027649483 0.0001192636 0.00011614229 -515.68001 0 1058639 -515.68001 -515.68001 0.00014150602 0.00015944985 0.00011622219 0.00014884601 -515.68001 0 Loop time of 0.577865 on 1 procs for 483 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.679734725 -515.680010685 -515.680010685 Force two-norm initial, final = 0.453254 1.97403e-07 Force max component initial, final = 0.347495 1.25932e-07 Final line search alpha, max atom move = 1 1.25932e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49212 | 0.49212 | 0.49212 | 0.0 | 85.16 Neigh | 0.018885 | 0.018885 | 0.018885 | 0.0 | 3.27 Comm | 0.017127 | 0.017127 | 0.017127 | 0.0 | 2.96 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.09 Other | | 0.0491 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058639 -515.69362 -515.69362 15.18787 359.41167 -212.66956 -101.1785 -515.69362 0 1058700 -515.69368 -515.69368 -1.0357371 1.6507042 -1.4601986 -3.297717 -515.69368 0 1058800 -515.69368 -515.69368 0.80506883 0.92520247 1.5561638 -0.066159792 -515.69368 0 1058900 -515.69368 -515.69368 -0.4448947 -1.849006 0.29860114 0.21572082 -515.69368 0 1059000 -515.69368 -515.69368 0.46814598 0.56001858 0.29138736 0.55303201 -515.69368 0 1059100 -515.69368 -515.69368 -0.044244561 -0.053356448 -0.050073692 -0.029303544 -515.69368 0 1059200 -515.69368 -515.69368 -0.00014526612 -0.00011931187 -0.00014730555 -0.00016918093 -515.69368 0 1059300 -515.69368 -515.69368 -1.5336933e-06 5.7059348e-07 2.7308121e-06 -7.9024854e-06 -515.69368 0 1059400 -515.69368 -515.69368 -1.6259246e-07 -1.5814495e-07 -1.7510252e-07 -1.5452992e-07 -515.69368 0 1059441 -515.69368 -515.69368 -3.2490256e-09 -4.4965029e-09 -2.2060199e-09 -3.0445539e-09 -515.69368 0 Loop time of 0.908818 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.693622932 -515.693682736 -515.693682736 Force two-norm initial, final = 0.339911 5.18671e-12 Force max component initial, final = 0.283923 3.55148e-12 Final line search alpha, max atom move = 1 3.55148e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79798 | 0.79798 | 0.79798 | 0.0 | 87.80 Neigh | 0.0038061 | 0.0038061 | 0.0038061 | 0.0 | 0.42 Comm | 0.026104 | 0.026104 | 0.026104 | 0.0 | 2.87 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.10 Other | | 0.07982 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 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 : 1059441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059441 -515.66632 -515.66632 48.712024 234.88226 -167.80394 79.057746 -515.66632 0 1059500 -515.66643 -515.66643 0.31279495 -2.8827796 1.9952189 1.8259455 -515.66643 0 1059600 -515.66643 -515.66643 1.1039989 -2.0077564 0.61895138 4.7008017 -515.66643 0 1059700 -515.66643 -515.66643 0.26243324 -0.42948464 -0.11321331 1.3299977 -515.66643 0 1059800 -515.66643 -515.66643 0.15779953 -0.16061496 0.3741075 0.25990604 -515.66643 0 1059900 -515.66643 -515.66643 0.0044040193 0.0022788005 -0.011435402 0.02236866 -515.66643 0 1060000 -515.66643 -515.66643 0.00010336991 -0.00011476927 -6.6160587e-05 0.00049103958 -515.66643 0 1060100 -515.66643 -515.66643 0.00083084261 -0.00056221825 0.00084778482 0.0022069613 -515.66643 0 1060193 -515.66643 -515.66643 -8.1559061e-05 -0.0001252113 -4.1012731e-05 -7.8453149e-05 -515.66643 0 Loop time of 0.83484 on 1 procs for 752 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.66631891 -515.666428823 -515.666428823 Force two-norm initial, final = 0.242142 1.22009e-07 Force max component initial, final = 0.185549 9.89071e-08 Final line search alpha, max atom move = 1 9.89071e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73242 | 0.73242 | 0.73242 | 0.0 | 87.73 Neigh | 0.0043528 | 0.0043528 | 0.0043528 | 0.0 | 0.52 Comm | 0.02411 | 0.02411 | 0.02411 | 0.0 | 2.89 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.09 Other | | 0.07308 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060193 -515.59616 -515.59616 77.134275 82.598737 -119.88628 268.69037 -515.59616 0 1060200 -515.59652 -515.59652 -24.499368 -107.6138 20.153848 13.961851 -515.59652 0 1060300 -515.59665 -515.59665 -2.379268 -8.0562643 -2.211102 3.1295622 -515.59665 0 1060400 -515.59665 -515.59665 -1.4295886 -2.2429247 0.04681123 -2.0926523 -515.59665 0 1060500 -515.59665 -515.59665 -0.47813525 -0.82210481 -0.20311382 -0.40918712 -515.59665 0 1060600 -515.59665 -515.59665 -0.069126894 -0.050727911 0.0059064196 -0.16255919 -515.59665 0 1060700 -515.59665 -515.59665 8.2795974e-05 2.3177799e-05 2.3622911e-05 0.00020158721 -515.59665 0 1060800 -515.59665 -515.59665 -2.9969862e-06 5.6123011e-05 -2.8679727e-05 -3.6434242e-05 -515.59665 0 1060890 -515.59665 -515.59665 6.0100141e-08 6.9633814e-08 1.3712699e-07 -2.6460385e-08 -515.59665 0 Loop time of 0.797087 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.59615654 -515.59664793 -515.59664793 Force two-norm initial, final = 0.264793 1.71324e-10 Force max component initial, final = 0.212264 1.08342e-10 Final line search alpha, max atom move = 1 1.08342e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68337 | 0.68337 | 0.68337 | 0.0 | 85.73 Neigh | 0.021032 | 0.021032 | 0.021032 | 0.0 | 2.64 Comm | 0.023933 | 0.023933 | 0.023933 | 0.0 | 3.00 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.10 Other | | 0.06778 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24874 ave 24874 max 24874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24874 Ave neighs/atom = 214.431 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 : 1060890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060890 -515.48548 -515.48548 106.13031 -71.048136 -70.58252 460.02159 -515.48548 0 1060900 -515.48649 -515.48649 22.090258 37.325567 15.080009 13.865199 -515.48649 0 1061000 -515.4867 -515.4867 -1.6436854 -3.6364824 -1.3983807 0.10380694 -515.4867 0 1061100 -515.4867 -515.4867 -0.7139 4.0464104 -4.1542356 -2.0338748 -515.4867 0 1061200 -515.4867 -515.4867 -1.7906566 -0.86792587 -1.1339133 -3.3701306 -515.4867 0 1061300 -515.4867 -515.4867 -0.2160877 -2.0161041 -0.13832758 1.5061685 -515.4867 0 1061400 -515.4867 -515.4867 -0.004860637 -0.020141668 0.02989456 -0.024334803 -515.4867 0 1061443 -515.4867 -515.4867 0.00039465449 0.00059744966 0.00083136682 -0.00024485301 -515.4867 0 Loop time of 0.64921 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.485482645 -515.486698041 -515.486698041 Force two-norm initial, final = 0.406715 1.79907e-06 Force max component initial, final = 0.363442 6.56899e-07 Final line search alpha, max atom move = 1 6.56899e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54873 | 0.54873 | 0.54873 | 0.0 | 84.52 Neigh | 0.024714 | 0.024714 | 0.024714 | 0.0 | 3.81 Comm | 0.019334 | 0.019334 | 0.019334 | 0.0 | 2.98 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.09 Other | | 0.05572 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 214.207 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 : 1061443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061443 -515.34051 -515.34051 139.42182 -201.10894 -22.737345 642.11176 -515.34051 0 1061500 -515.3427 -515.3427 53.153431 20.051768 95.562845 43.84568 -515.3427 0 1061600 -515.34273 -515.34273 2.0523661 4.5453262 0.028593274 1.5831789 -515.34273 0 1061700 -515.34273 -515.34273 0.19575986 -0.21284814 0.31374704 0.48638068 -515.34273 0 1061800 -515.34273 -515.34273 0.07127003 0.067658848 0.082216002 0.06393524 -515.34273 0 1061900 -515.34273 -515.34273 0.0024111429 -0.001653551 0.0019288973 0.0069580824 -515.34273 0 1062000 -515.34273 -515.34273 7.5719193e-07 -9.3804338e-10 2.0280636e-06 2.4445022e-07 -515.34273 0 1062100 -515.34273 -515.34273 -1.4982563e-07 6.7325117e-08 -2.1167705e-07 -3.0512495e-07 -515.34273 0 1062162 -515.34273 -515.34273 4.9879942e-09 7.5845273e-09 8.7292223e-09 -1.3497669e-09 -515.34273 0 Loop time of 0.800286 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.340507056 -515.342734167 -515.342734167 Force two-norm initial, final = 0.573893 9.83578e-12 Force max component initial, final = 0.507361 6.89821e-12 Final line search alpha, max atom move = 1 6.89821e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68831 | 0.68831 | 0.68831 | 0.0 | 86.01 Neigh | 0.018955 | 0.018955 | 0.018955 | 0.0 | 2.37 Comm | 0.023912 | 0.023912 | 0.023912 | 0.0 | 2.99 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.10 Other | | 0.06817 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24844 ave 24844 max 24844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24844 Ave neighs/atom = 214.172 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 : 1062162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062162 -515.17065 -515.17065 177.97304 -287.9893 20.064519 801.84389 -515.17065 0 1062200 -515.17388 -515.17388 -36.35656 13.897151 -38.430825 -84.536007 -515.17388 0 1062300 -515.17405 -515.17405 -0.13737962 -0.22844358 -0.53437266 0.35067739 -515.17405 0 1062400 -515.17405 -515.17405 0.014822819 1.4362018 -0.35878089 -1.0329524 -515.17405 0 1062500 -515.17405 -515.17405 0.14624609 0.005932849 0.47141416 -0.038608739 -515.17405 0 1062563 -515.17405 -515.17405 0.00055131884 -0.0015586112 -0.0010000432 0.0042126109 -515.17405 0 Loop time of 0.469893 on 1 procs for 401 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.170649156 -515.174051476 -515.174051476 Force two-norm initial, final = 0.721075 8.33404e-06 Force max component initial, final = 0.63368 3.32873e-06 Final line search alpha, max atom move = 1 3.32873e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39247 | 0.39247 | 0.39247 | 0.0 | 83.52 Neigh | 0.023851 | 0.023851 | 0.023851 | 0.0 | 5.08 Comm | 0.014155 | 0.014155 | 0.014155 | 0.0 | 3.01 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.09 Other | | 0.03889 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 214.207 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062563 -514.98752 -514.98752 224.90412 -315.68607 56.070258 934.32818 -514.98752 0 1062600 -514.99182 -514.99182 -168.54825 -182.26825 -210.84001 -112.5365 -514.99182 0 1062700 -514.99212 -514.99212 -3.8825255 -5.4882428 5.5764033 -11.735737 -514.99212 0 1062800 -514.99212 -514.99212 -3.3141372 -3.1518618 -4.5180735 -2.2724764 -514.99212 0 1062900 -514.99212 -514.99212 0.11502233 0.63721592 -0.19167559 -0.10047334 -514.99212 0 1063000 -514.99212 -514.99212 -0.0055939016 0.030242906 0.01701641 -0.064041021 -514.99212 0 1063100 -514.99212 -514.99212 0.010395985 0.018107622 0.010868767 0.0022115673 -514.99212 0 1063200 -514.99212 -514.99212 0.00022271206 0.00024373356 0.00019494211 0.0002294605 -514.99212 0 1063300 -514.99212 -514.99212 1.9585309e-06 -1.1861091e-05 1.6579102e-05 1.1575826e-06 -514.99212 0 1063351 -514.99212 -514.99212 -2.6708633e-09 -8.3193458e-09 -2.5779689e-09 2.8847248e-09 -514.99212 0 Loop time of 0.999278 on 1 procs for 788 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.987521152 -514.992124496 -514.992124496 Force two-norm initial, final = 0.832459 1.58442e-11 Force max component initial, final = 0.738553 6.57958e-12 Final line search alpha, max atom move = 1 6.57958e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83018 | 0.83018 | 0.83018 | 0.0 | 83.08 Neigh | 0.050963 | 0.050963 | 0.050963 | 0.0 | 5.10 Comm | 0.030994 | 0.030994 | 0.030994 | 0.0 | 3.10 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.03 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.10 Other | | 0.08593 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24828 ave 24828 max 24828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24828 Ave neighs/atom = 214.034 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063351 -515.06886 -515.06886 -168.19563 -65.293754 99.674366 -538.9675 -515.06886 0 1063400 -515.06989 -515.06989 25.682839 14.087446 29.527282 33.43379 -515.06989 0 1063500 -515.06997 -515.06997 -0.19401014 2.9525494 -5.8387566 2.3041768 -515.06997 0 1063600 -515.06997 -515.06997 0.33116794 0.30627714 0.29862363 0.38860304 -515.06997 0 1063700 -515.06997 -515.06997 -0.0045276822 -0.016737839 0.0036843519 -0.00052955931 -515.06997 0 1063800 -515.06997 -515.06997 -8.120121e-06 -0.00078519328 -0.00048203815 0.0012428711 -515.06997 0 1063891 -515.06997 -515.06997 3.8395826e-07 -4.1453143e-07 -3.7220183e-07 1.9386081e-06 -515.06997 0 Loop time of 0.663186 on 1 procs for 540 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.068855419 -515.069966109 -515.069966109 Force two-norm initial, final = 0.454707 1.80203e-09 Force max component initial, final = 0.426171 1.53296e-09 Final line search alpha, max atom move = 1 1.53296e-09 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55155 | 0.55155 | 0.55155 | 0.0 | 83.17 Neigh | 0.034878 | 0.034878 | 0.034878 | 0.0 | 5.26 Comm | 0.02036 | 0.02036 | 0.02036 | 0.0 | 3.07 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.09 Other | | 0.05569 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24844 ave 24844 max 24844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24844 Ave neighs/atom = 214.172 Neighbor list builds = 67 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063891 -514.88994 -514.88994 243.67161 -315.12924 89.168074 956.976 -514.88994 0 1063900 -514.89342 -514.89342 -184.84386 -411.63602 -37.586613 -105.30895 -514.89342 0 1064000 -514.89463 -514.89463 8.0916151 -35.765363 40.813879 19.226329 -514.89463 0 1064100 -514.89466 -514.89466 -3.5606437 -3.9341608 -15.56727 8.8194999 -514.89466 0 1064200 -514.89466 -514.89466 2.4939049 0.52014538 3.3524041 3.6091651 -514.89466 0 1064300 -514.89467 -514.89467 -0.13167264 -0.56519597 -0.12695751 0.29713555 -514.89467 0 1064400 -514.89467 -514.89467 -0.084031398 0.15676431 0.26021989 -0.66907839 -514.89467 0 1064500 -514.89467 -514.89467 0.018150239 0.021210194 -0.037073674 0.070314199 -514.89467 0 1064600 -514.89467 -514.89467 -0.043296992 0.031902682 -0.11415338 -0.047640277 -514.89467 0 1064700 -514.89467 -514.89467 5.5700257e-06 0.00014148272 -0.00011085755 -1.3915098e-05 -514.89467 0 1064800 -514.89467 -514.89467 2.3323638e-08 9.1116605e-09 4.0307741e-08 2.0551512e-08 -514.89467 0 1064837 -514.89467 -514.89467 -1.2341294e-08 -6.1437445e-09 -2.0833937e-08 -1.0046201e-08 -514.89467 0 Loop time of 1.1218 on 1 procs for 946 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.889937882 -514.89466594 -514.89466594 Force two-norm initial, final = 0.848711 2.64229e-11 Force max component initial, final = 0.756555 1.64751e-11 Final line search alpha, max atom move = 1 1.64751e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94366 | 0.94366 | 0.94366 | 0.0 | 84.12 Neigh | 0.048311 | 0.048311 | 0.048311 | 0.0 | 4.31 Comm | 0.034547 | 0.034547 | 0.034547 | 0.0 | 3.08 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.02 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.09 Other | | 0.09399 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24820 ave 24820 max 24820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24820 Ave neighs/atom = 213.966 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064837 -514.72232 -514.72232 297.48064 -230.04587 104.14284 1018.3449 -514.72232 0 1064900 -514.72751 -514.72751 -1.8709054 46.545631 19.779274 -71.937621 -514.72751 0 1065000 -514.72769 -514.72769 0.96045533 6.4314321 -9.1895071 5.639441 -514.72769 0 1065100 -514.72769 -514.72769 -0.4853505 1.6666055 0.33723774 -3.4598948 -514.72769 0 1065200 -514.72769 -514.72769 1.2015119 1.3909528 0.6782684 1.5353144 -514.72769 0 1065288 -514.72769 -514.72769 -0.0020690333 -0.0070289807 -0.00066038977 0.0014822706 -514.72769 0 Loop time of 0.5426 on 1 procs for 451 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 = -514.722316627 -514.727690892 -514.727690892 Force two-norm initial, final = 0.878679 9.9305e-06 Force max component initial, final = 0.805358 5.56204e-06 Final line search alpha, max atom move = 1 5.56204e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44388 | 0.44388 | 0.44388 | 0.0 | 81.81 Neigh | 0.037014 | 0.037014 | 0.037014 | 0.0 | 6.82 Comm | 0.017312 | 0.017312 | 0.017312 | 0.0 | 3.19 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.10 Other | | 0.04376 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24808 ave 24808 max 24808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24808 Ave neighs/atom = 213.862 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065288 -514.57388 -514.57388 330.84483 -124.36395 103.40176 1013.4967 -514.57388 0 1065300 -514.57764 -514.57764 -124.28913 -229.4496 -339.97865 196.56086 -514.57764 0 1065400 -514.57928 -514.57928 -5.9230872 -6.9845342 6.8105963 -17.595324 -514.57928 0 1065500 -514.5793 -514.5793 -2.2258014 -7.9117439 3.1297648 -1.8954251 -514.5793 0 1065600 -514.5793 -514.5793 1.9591184 4.3853422 0.016668899 1.4753442 -514.5793 0 1065700 -514.5793 -514.5793 -0.083736104 -0.25048737 -0.8781342 0.87741326 -514.5793 0 1065800 -514.5793 -514.5793 0.0024198483 0.1546522 -0.12550746 -0.02188519 -514.5793 0 1065900 -514.5793 -514.5793 0.00042013309 0.0039910889 0.0016966797 -0.0044273694 -514.5793 0 1065965 -514.5793 -514.5793 0.0032748896 0.0041325474 0.0048136122 0.0008785092 -514.5793 0 Loop time of 0.906444 on 1 procs for 677 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 = -514.573880495 -514.579301026 -514.579301026 Force two-norm initial, final = 0.857733 5.08551e-06 Force max component initial, final = 0.801883 3.81032e-06 Final line search alpha, max atom move = 1 3.81032e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75367 | 0.75367 | 0.75367 | 0.0 | 83.15 Neigh | 0.049357 | 0.049357 | 0.049357 | 0.0 | 5.45 Comm | 0.027031 | 0.027031 | 0.027031 | 0.0 | 2.98 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.09 Other | | 0.07542 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24804 ave 24804 max 24804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24804 Ave neighs/atom = 213.828 Neighbor list builds = 91 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065965 -514.45182 -514.45182 335.24584 -22.627805 89.518651 938.84667 -514.45182 0 1066000 -514.45607 -514.45607 28.865739 40.20694 56.242612 -9.8523337 -514.45607 0 1066100 -514.45657 -514.45657 2.7352305 20.611838 -26.469203 14.063057 -514.45657 0 1066200 -514.45658 -514.45658 -0.99763444 4.2274409 -6.4217855 -0.79855872 -514.45658 0 1066300 -514.45659 -514.45659 2.0292178 4.9912821 -2.6440379 3.740409 -514.45659 0 1066400 -514.45659 -514.45659 -1.2403827 -1.7706377 -0.66679778 -1.2837127 -514.45659 0 1066500 -514.45659 -514.45659 -0.35251403 -0.30806969 -0.38387784 -0.36559457 -514.45659 0 1066600 -514.45659 -514.45659 -0.24466963 0.21645105 -0.44329076 -0.50716919 -514.45659 0 1066700 -514.45659 -514.45659 -0.072922603 -0.055853377 -0.068761423 -0.094153008 -514.45659 0 1066800 -514.45659 -514.45659 0.009056223 0.01145052 0.0028300246 0.012888125 -514.45659 0 1066812 -514.45659 -514.45659 0.0024630092 -0.0012101012 0.015436709 -0.0068375806 -514.45659 0 Loop time of 1.12298 on 1 procs for 847 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.451819052 -514.456587254 -514.456587254 Force two-norm initial, final = 0.786399 1.34945e-05 Force max component initial, final = 0.743203 1.22262e-05 Final line search alpha, max atom move = 1 1.22262e-05 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91762 | 0.91762 | 0.91762 | 0.0 | 81.71 Neigh | 0.076772 | 0.076772 | 0.076772 | 0.0 | 6.84 Comm | 0.034861 | 0.034861 | 0.034861 | 0.0 | 3.10 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.09 Other | | 0.09248 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24804 ave 24804 max 24804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24804 Ave neighs/atom = 213.828 Neighbor list builds = 128 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066812 -514.35961 -514.35961 305.3817 50.091428 67.700328 798.35335 -514.35961 0 1066900 -514.36307 -514.36307 -5.3634935 -13.564931 1.6447069 -4.1702561 -514.36307 0 1067000 -514.36314 -514.36314 -2.2137902 -0.62707055 -0.66693091 -5.3473691 -514.36314 0 1067100 -514.36314 -514.36314 -0.84891268 -0.45773405 -0.02468783 -2.0643162 -514.36314 0 1067200 -514.36314 -514.36314 0.014088735 0.78052745 0.30858812 -1.0468494 -514.36314 0 1067300 -514.36314 -514.36314 -0.42186578 -0.29626665 -0.68571256 -0.28361812 -514.36314 0 1067400 -514.36314 -514.36314 -0.21155166 -0.28224186 -0.090895699 -0.26151742 -514.36314 0 1067500 -514.36314 -514.36314 -0.050649195 -0.037038167 -0.072502423 -0.042406993 -514.36314 0 1067600 -514.36314 -514.36314 2.7615795e-05 0.00051772923 0.00088230305 -0.0013171849 -514.36314 0 1067700 -514.36314 -514.36314 -9.4116132e-07 1.7007528e-07 -2.9134355e-06 -8.0123779e-08 -514.36314 0 1067800 -514.36314 -514.36314 -9.3542755e-09 -6.4188111e-09 -1.6547948e-08 -5.0960676e-09 -514.36314 0 1067808 -514.36314 -514.36314 6.3986009e-09 -1.1318919e-09 5.8786341e-09 1.4449061e-08 -514.36314 0 Loop time of 1.31119 on 1 procs for 996 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.359612936 -514.36313914 -514.36313914 Force two-norm initial, final = 0.667123 1.46152e-11 Force max component initial, final = 0.632327 1.14448e-11 Final line search alpha, max atom move = 1 1.14448e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1146 | 1.1146 | 1.1146 | 0.0 | 85.00 Neigh | 0.042287 | 0.042287 | 0.042287 | 0.0 | 3.23 Comm | 0.038495 | 0.038495 | 0.038495 | 0.0 | 2.94 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.02 Modify | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 0.09 Other | | 0.1144 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24792 ave 24792 max 24792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24792 Ave neighs/atom = 213.724 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067808 -514.29774 -514.29774 240.98399 76.246454 44.403355 602.30217 -514.29774 0 1067900 -514.29972 -514.29972 15.257441 44.205099 12.899518 -11.332293 -514.29972 0 1068000 -514.29975 -514.29975 -3.5336803 -11.741448 -8.5660755 9.7064825 -514.29975 0 1068100 -514.29976 -514.29976 -2.0549751 -9.0370085 -4.8555005 7.7275835 -514.29976 0 1068200 -514.29977 -514.29977 0.038234768 -0.27009234 0.39918548 -0.014388831 -514.29977 0 1068300 -514.29977 -514.29977 -0.028168592 -0.090531486 0.062935955 -0.056910246 -514.29977 0 1068387 -514.29977 -514.29977 0.015781312 -0.041346215 0.06882089 0.019869262 -514.29977 0 Loop time of 0.824763 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 = -514.297741496 -514.299765852 -514.299765852 Force two-norm initial, final = 0.504018 6.68503e-05 Force max component initial, final = 0.477287 5.45589e-05 Final line search alpha, max atom move = 1 5.45589e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65124 | 0.65124 | 0.65124 | 0.0 | 78.96 Neigh | 0.080041 | 0.080041 | 0.080041 | 0.0 | 9.70 Comm | 0.026033 | 0.026033 | 0.026033 | 0.0 | 3.16 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.08 Other | | 0.06669 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24772 ave 24772 max 24772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24772 Ave neighs/atom = 213.552 Neighbor list builds = 142 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068387 -514.26514 -514.26514 152.65715 66.261058 22.778014 368.93238 -514.26514 0 1068400 -514.26562 -514.26562 83.487621 -38.89819 112.71561 176.64545 -514.26562 0 1068500 -514.26587 -514.26587 -0.59815454 -0.68973142 0.15350995 -1.2582421 -514.26587 0 1068600 -514.26587 -514.26587 1.0996314 1.0342597 0.2490102 2.0156243 -514.26587 0 1068700 -514.26587 -514.26587 -0.35491912 -0.68827379 -0.80683289 0.4303493 -514.26587 0 1068792 -514.26587 -514.26587 0.001200691 0.026778984 -0.025633179 0.0024562675 -514.26587 0 Loop time of 0.524139 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 = energy tolerance Energy initial, next-to-last, final = -514.265135249 -514.265874937 -514.265874937 Force two-norm initial, final = 0.309321 2.95874e-05 Force max component initial, final = 0.292474 2.12336e-05 Final line search alpha, max atom move = 1 2.12336e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43874 | 0.43874 | 0.43874 | 0.0 | 83.71 Neigh | 0.025016 | 0.025016 | 0.025016 | 0.0 | 4.77 Comm | 0.015803 | 0.015803 | 0.015803 | 0.0 | 3.02 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.11 Other | | 0.04391 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24751 ave 24751 max 24751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24751 Ave neighs/atom = 213.371 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 : 1068792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068792 -514.26055 -514.26055 47.15282 26.539304 0.59089483 114.32826 -514.26055 0 1068800 -514.26058 -514.26058 95.246624 81.39992 99.534116 104.80583 -514.26058 0 1068900 -514.26061 -514.26061 -5.685687 -11.181407 -8.1390706 2.2634165 -514.26061 0 1069000 -514.26062 -514.26062 -1.9751045 0.23505185 -5.3252553 -0.83511007 -514.26062 0 1069100 -514.26062 -514.26062 0.017121723 0.16068462 -1.1451103 1.0357909 -514.26062 0 1069200 -514.26062 -514.26062 -0.33454782 -0.32286944 -0.15151622 -0.52925779 -514.26062 0 1069300 -514.26062 -514.26062 -0.015631596 -0.020675165 -0.14016328 0.11394365 -514.26062 0 1069357 -514.26062 -514.26062 0.060882931 0.10709303 0.038768717 0.036787047 -514.26062 0 Loop time of 0.709092 on 1 procs for 565 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.260546436 -514.260620023 -514.260620023 Force two-norm initial, final = 0.0961982 0.000114546 Force max component initial, final = 0.0906574 8.49248e-05 Final line search alpha, max atom move = 1 8.49248e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61581 | 0.61581 | 0.61581 | 0.0 | 86.85 Neigh | 0.011171 | 0.011171 | 0.011171 | 0.0 | 1.58 Comm | 0.020204 | 0.020204 | 0.020204 | 0.0 | 2.85 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.09 Other | | 0.06106 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24735 ave 24735 max 24735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24735 Ave neighs/atom = 213.233 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 : 1069357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069357 -514.28331 -514.28331 -63.282585 -25.078415 -21.424777 -143.34456 -514.28331 0 1069400 -514.28353 -514.28353 7.8473809 9.394052 10.980228 3.1678631 -514.28353 0 1069500 -514.28354 -514.28354 -5.9564471 0.19357792 -8.9575852 -9.1053339 -514.28354 0 1069600 -514.28354 -514.28354 0.46924701 0.88047583 0.7229201 -0.19565491 -514.28354 0 1069700 -514.28354 -514.28354 0.46410391 0.30094724 1.1093332 -0.017968694 -514.28354 0 1069759 -514.28354 -514.28354 -0.030460559 -0.033849458 -0.031480812 -0.026051406 -514.28354 0 Loop time of 0.543615 on 1 procs for 402 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.283311287 -514.283542797 -514.283542797 Force two-norm initial, final = 0.128825 5.12787e-05 Force max component initial, final = 0.113674 2.68403e-05 Final line search alpha, max atom move = 1 2.68403e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47245 | 0.47245 | 0.47245 | 0.0 | 86.91 Neigh | 0.013134 | 0.013134 | 0.013134 | 0.0 | 2.42 Comm | 0.014491 | 0.014491 | 0.014491 | 0.0 | 2.67 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.08 Other | | 0.04303 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24735 ave 24735 max 24735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24735 Ave neighs/atom = 213.233 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 : 1069759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069759 -514.33362 -514.33362 -165.57167 -64.074318 -42.130469 -390.51022 -514.33362 0 1069800 -514.33462 -514.33462 28.085671 45.694968 79.386253 -40.824209 -514.33462 0 1069900 -514.33476 -514.33476 18.046917 11.642069 14.207814 28.290868 -514.33476 0 1070000 -514.33476 -514.33476 1.5373815 4.408248 -3.0555933 3.2594897 -514.33476 0 1070100 -514.33476 -514.33476 0.30769558 0.81037514 -0.92834691 1.0410585 -514.33476 0 1070200 -514.33476 -514.33476 0.011516366 0.0093277308 0.022151227 0.0030701407 -514.33476 0 1070300 -514.33476 -514.33476 0.00076781226 0.0010194441 4.5130849e-05 0.0012388618 -514.33476 0 1070396 -514.33476 -514.33476 1.0033785e-05 8.9524343e-06 1.3927468e-05 7.2214525e-06 -514.33476 0 Loop time of 0.846326 on 1 procs for 637 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 = -514.333618911 -514.334762743 -514.334762743 Force two-norm initial, final = 0.336369 1.46246e-08 Force max component initial, final = 0.309642 1.10401e-08 Final line search alpha, max atom move = 1 1.10401e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69734 | 0.69734 | 0.69734 | 0.0 | 82.40 Neigh | 0.045684 | 0.045684 | 0.045684 | 0.0 | 5.40 Comm | 0.02564 | 0.02564 | 0.02564 | 0.0 | 3.03 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.09 Other | | 0.07671 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24731 ave 24731 max 24731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24731 Ave neighs/atom = 213.198 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070396 -514.41221 -514.41221 -255.6578 -80.223611 -63.076953 -623.67284 -514.41221 0 1070400 -514.4134 -514.4134 -691.95856 -765.52875 -896.26602 -414.08092 -514.4134 0 1070500 -514.41471 -514.41471 83.886497 46.074862 119.83418 85.750451 -514.41471 0 1070600 -514.41477 -514.41477 17.292221 12.440173 19.162396 20.274094 -514.41477 0 1070700 -514.41478 -514.41478 -0.074257893 0.20541765 -0.73717357 0.30898224 -514.41478 0 1070800 -514.41478 -514.41478 -0.062838447 -0.072036208 -0.064464706 -0.052014427 -514.41478 0 1070900 -514.41478 -514.41478 -0.0004212603 0.015792277 -0.022769718 0.0057136606 -514.41478 0 1070926 -514.41478 -514.41478 -0.0020773486 0.0015652638 -0.00049083616 -0.0073064735 -514.41478 0 Loop time of 0.753842 on 1 procs for 530 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 = -514.412205204 -514.414775983 -514.414775983 Force two-norm initial, final = 0.530528 5.94512e-06 Force max component initial, final = 0.494378 5.79144e-06 Final line search alpha, max atom move = 1 5.79144e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59472 | 0.59472 | 0.59472 | 0.0 | 78.89 Neigh | 0.063336 | 0.063336 | 0.063336 | 0.0 | 8.40 Comm | 0.035419 | 0.035419 | 0.035419 | 0.0 | 4.70 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.04 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.10 Other | | 0.05938 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24739 ave 24739 max 24739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24739 Ave neighs/atom = 213.267 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070926 -514.5197 -514.5197 -325.20714 -58.855971 -84.810491 -831.95494 -514.5197 0 1071000 -514.52352 -514.52352 71.019738 98.441166 -20.40778 135.02583 -514.52352 0 1071100 -514.52384 -514.52384 6.1893112 7.3476125 3.9146197 7.3057014 -514.52384 0 1071200 -514.52385 -514.52385 -0.26897827 -0.45181935 -0.55931385 0.20419839 -514.52385 0 1071300 -514.52385 -514.52385 0.062370966 0.036099887 0.10352369 0.047489319 -514.52385 0 1071400 -514.52385 -514.52385 0.00040099502 0.00051550626 0.0001554849 0.00053199389 -514.52385 0 1071453 -514.52385 -514.52385 -9.8254681e-06 -2.3706224e-06 2.6217894e-06 -2.9727571e-05 -514.52385 0 Loop time of 0.720551 on 1 procs for 527 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.519703319 -514.523848678 -514.523848678 Force two-norm initial, final = 0.701391 4.3091e-08 Force max component initial, final = 0.659204 2.35537e-08 Final line search alpha, max atom move = 1 2.35537e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58636 | 0.58636 | 0.58636 | 0.0 | 81.38 Neigh | 0.053372 | 0.053372 | 0.053372 | 0.0 | 7.41 Comm | 0.021917 | 0.021917 | 0.021917 | 0.0 | 3.04 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.08 Other | | 0.05822 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24755 ave 24755 max 24755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24755 Ave neighs/atom = 213.405 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071453 -514.65521 -514.65521 -366.84692 -0.47957436 -103.22728 -996.83389 -514.65521 0 1071500 -514.66025 -514.66025 63.745891 126.10061 77.743618 -12.606554 -514.66025 0 1071600 -514.66063 -514.66063 2.5979432 4.7761549 9.7659861 -6.7483115 -514.66063 0 1071700 -514.66063 -514.66063 -0.056785514 0.27316017 -1.3326503 0.88913357 -514.66063 0 1071800 -514.66063 -514.66063 -0.66722127 -0.39059802 -0.86898183 -0.74208395 -514.66063 0 1071900 -514.66063 -514.66063 0.0078150203 -0.11046511 0.11768216 0.01622802 -514.66063 0 1072000 -514.66063 -514.66063 0.00085768009 0.00050187974 0.00081458341 0.0012565771 -514.66063 0 1072057 -514.66063 -514.66063 -0.00018106485 -0.00019403916 -0.00030263844 -4.6516933e-05 -514.66063 0 Loop time of 0.848032 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.65520655 -514.660634201 -514.660634201 Force two-norm initial, final = 0.836559 3.11936e-07 Force max component initial, final = 0.789447 2.39554e-07 Final line search alpha, max atom move = 1 2.39554e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68629 | 0.68629 | 0.68629 | 0.0 | 80.93 Neigh | 0.064689 | 0.064689 | 0.064689 | 0.0 | 7.63 Comm | 0.02661 | 0.02661 | 0.02661 | 0.0 | 3.14 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.10 Other | | 0.06947 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072057 -514.8147 -514.8147 -375.97951 84.638577 -112.57505 -1100.0021 -514.8147 0 1072100 -514.82019 -514.82019 136.34203 79.908355 -17.434563 346.5523 -514.82019 0 1072200 -514.82074 -514.82074 17.074553 11.008252 14.082988 26.13242 -514.82074 0 1072300 -514.82075 -514.82075 -0.84526747 2.9004727 -2.7966961 -2.639579 -514.82075 0 1072400 -514.82075 -514.82075 -0.38391962 1.6970553 -4.3736744 1.5248603 -514.82075 0 1072500 -514.82075 -514.82075 -0.0010068857 0.0048499535 -0.024461777 0.016591167 -514.82075 0 1072600 -514.82075 -514.82075 0.00028525877 -0.00079359671 0.00026583955 0.0013835335 -514.82075 0 1072700 -514.82075 -514.82075 0.0001313774 3.5264439e-05 0.00018623384 0.00017263392 -514.82075 0 1072800 -514.82075 -514.82075 9.3582323e-07 -4.6151993e-06 6.0150594e-06 1.4076096e-06 -514.82075 0 1072873 -514.82075 -514.82075 8.8256229e-09 2.0893131e-08 -3.3814453e-09 8.9651836e-09 -514.82075 0 Loop time of 1.16266 on 1 procs for 816 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 = -514.814696345 -514.820751966 -514.820751966 Force two-norm initial, final = 0.924061 2.97126e-11 Force max component initial, final = 0.870683 1.65278e-11 Final line search alpha, max atom move = 1 1.65278e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96547 | 0.96547 | 0.96547 | 0.0 | 83.04 Neigh | 0.06881 | 0.06881 | 0.06881 | 0.0 | 5.92 Comm | 0.033973 | 0.033973 | 0.033973 | 0.0 | 2.92 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.09 Other | | 0.09322 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 111 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072873 -514.99035 -514.99035 -352.46116 179.92094 -108.24932 -1129.0551 -514.99035 0 1072900 -514.99544 -514.99544 -34.679148 -35.353393 55.538474 -124.22252 -514.99544 0 1073000 -514.99624 -514.99624 -6.5144978 15.299251 -28.7869 -6.0558448 -514.99624 0 1073100 -514.99624 -514.99624 0.059066312 0.084782808 -0.09955177 0.1919679 -514.99624 0 1073200 -514.99624 -514.99624 -0.0043207915 -0.038355746 -0.037110388 0.062503759 -514.99624 0 1073300 -514.99624 -514.99624 -0.00021252055 -0.00021440879 6.1055168e-06 -0.00042925839 -514.99624 0 1073400 -514.99624 -514.99624 -3.4113447e-07 -1.8042128e-07 -1.0355577e-06 1.9257557e-07 -514.99624 0 1073500 -514.99624 -514.99624 3.2059026e-08 -2.1445915e-08 1.3080185e-07 -1.317886e-08 -514.99624 0 1073550 -514.99624 -514.99624 8.0934101e-09 8.1634056e-09 1.9876398e-09 1.4129185e-08 -514.99624 0 Loop time of 0.925381 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.990348744 -514.996241399 -514.996241399 Force two-norm initial, final = 0.95537 1.41687e-11 Force max component initial, final = 0.893219 1.11788e-11 Final line search alpha, max atom move = 1 1.11788e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77126 | 0.77126 | 0.77126 | 0.0 | 83.35 Neigh | 0.047867 | 0.047867 | 0.047867 | 0.0 | 5.17 Comm | 0.027643 | 0.027643 | 0.027643 | 0.0 | 2.99 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.09 Other | | 0.07755 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073550 -515.17103 -515.17103 -306.54447 258.21452 -90.074105 -1087.7738 -515.17103 0 1073600 -515.17575 -515.17575 72.855653 68.811012 139.6125 10.143445 -515.17575 0 1073700 -515.17612 -515.17612 -3.2657299 -11.526402 5.6478702 -3.9186577 -515.17612 0 1073800 -515.17613 -515.17613 4.8258594 8.5638014 6.3426429 -0.42886613 -515.17613 0 1073900 -515.17613 -515.17613 1.1264018 1.8518125 0.81351161 0.71388123 -515.17613 0 1074000 -515.17613 -515.17613 -0.032044677 0.10174375 0.039768758 -0.23764654 -515.17613 0 1074100 -515.17613 -515.17613 -0.0096205764 -0.010586696 -0.019646995 0.0013719617 -515.17613 0 1074200 -515.17613 -515.17613 -0.00015671213 -0.00089728963 -0.00028433847 0.00071149172 -515.17613 0 1074300 -515.17613 -515.17613 -2.7186951e-06 0.00014343804 0.00012925726 -0.00028085138 -515.17613 0 1074316 -515.17613 -515.17613 2.9188884e-07 -4.0773796e-06 2.1191069e-06 2.8339393e-06 -515.17613 0 Loop time of 1.07602 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.1710328 -515.176131211 -515.176131211 Force two-norm initial, final = 0.931427 6.95884e-09 Force max component initial, final = 0.860176 3.22248e-09 Final line search alpha, max atom move = 1 3.22248e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88095 | 0.88095 | 0.88095 | 0.0 | 81.87 Neigh | 0.072447 | 0.072447 | 0.072447 | 0.0 | 6.73 Comm | 0.032633 | 0.032633 | 0.032633 | 0.0 | 3.03 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.09 Other | | 0.08879 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24855 ave 24855 max 24855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24855 Ave neighs/atom = 214.267 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074316 -515.34399 -515.34399 -256.80387 287.52685 -65.404429 -992.53405 -515.34399 0 1074400 -515.34789 -515.34789 -74.720132 3.6086767 -89.876796 -137.89228 -515.34789 0 1074500 -515.34796 -515.34796 -0.65189735 -1.5874174 1.6159003 -1.9841749 -515.34796 0 1074600 -515.34796 -515.34796 0.36139035 0.34076151 1.0708592 -0.32744966 -515.34796 0 1074700 -515.34796 -515.34796 0.013950872 0.061530833 0.027505926 -0.047184144 -515.34796 0 1074800 -515.34796 -515.34796 -0.00026361169 -0.0016212995 -1.5019164e-05 0.00084548358 -515.34796 0 1074900 -515.34796 -515.34796 -1.7136616e-06 -9.0091739e-07 -3.9673127e-06 -2.7275466e-07 -515.34796 0 1075000 -515.34796 -515.34796 -4.4146138e-07 -5.7625181e-07 -4.4877188e-07 -2.9936043e-07 -515.34796 0 1075100 -515.34796 -515.34796 -1.0604867e-08 -4.225883e-10 -1.0366963e-08 -2.1025049e-08 -515.34796 0 1075121 -515.34796 -515.34796 4.1504763e-09 3.5003522e-09 2.8749312e-09 6.0761456e-09 -515.34796 0 Loop time of 1.06197 on 1 procs for 805 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 = -515.343989451 -515.347963479 -515.347963479 Force two-norm initial, final = 0.858202 9.14323e-12 Force max component initial, final = 0.78458 4.80378e-12 Final line search alpha, max atom move = 1 4.80378e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89002 | 0.89002 | 0.89002 | 0.0 | 83.81 Neigh | 0.052994 | 0.052994 | 0.052994 | 0.0 | 4.99 Comm | 0.031 | 0.031 | 0.031 | 0.0 | 2.92 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.09 Other | | 0.08684 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075121 -515.49672 -515.49672 -210.39449 256.41898 -35.721917 -851.88053 -515.49672 0 1075200 -515.49942 -515.49942 61.095447 -1.3686894 77.39717 107.25786 -515.49942 0 1075300 -515.49946 -515.49946 -2.2209981 -2.4248112 -2.6626474 -1.5755356 -515.49946 0 1075400 -515.49946 -515.49946 0.33268151 -0.22779743 0.84200298 0.38383898 -515.49946 0 1075500 -515.49946 -515.49946 -0.79561297 0.22992639 -0.82777505 -1.7889902 -515.49946 0 1075600 -515.49946 -515.49946 -0.02176018 -0.023595643 -0.014311192 -0.027373704 -515.49946 0 1075700 -515.49946 -515.49946 -0.004336601 0.0057701448 -0.010135114 -0.0086448342 -515.49946 0 1075800 -515.49946 -515.49946 -0.002804249 -0.0018025271 -0.0046402396 -0.0019699804 -515.49946 0 1075900 -515.49946 -515.49946 -1.2896931e-07 -2.5363736e-07 1.1774271e-06 -1.3106977e-06 -515.49946 0 1075986 -515.49946 -515.49946 -7.308491e-09 -6.5841268e-09 -1.208746e-08 -3.2538861e-09 -515.49946 0 Loop time of 1.03127 on 1 procs for 865 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.496718634 -515.499464794 -515.499464794 Force two-norm initial, final = 0.736917 1.48117e-11 Force max component initial, final = 0.673209 9.55077e-12 Final line search alpha, max atom move = 1 9.55077e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88296 | 0.88296 | 0.88296 | 0.0 | 85.62 Neigh | 0.030931 | 0.030931 | 0.030931 | 0.0 | 3.00 Comm | 0.030276 | 0.030276 | 0.030276 | 0.0 | 2.94 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.10 Other | | 0.08588 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075986 -515.61829 -515.61829 -167.69073 169.87797 0.62951844 -673.57967 -515.61829 0 1076000 -515.61961 -515.61961 187.67351 173.01361 174.96407 215.04284 -515.61961 0 1076100 -515.61989 -515.61989 -18.95607 -39.214987 8.7215886 -26.374811 -515.61989 0 1076200 -515.61989 -515.61989 -1.4476113 0.69334828 -1.3425949 -3.6935873 -515.61989 0 1076300 -515.61989 -515.61989 -0.57630633 -0.8265887 0.076173837 -0.97850412 -515.61989 0 1076400 -515.61989 -515.61989 -0.13645613 -0.21947738 -0.1443459 -0.045545101 -515.61989 0 1076500 -515.61989 -515.61989 -0.018090916 -0.009740349 -0.025716123 -0.018816277 -515.61989 0 1076600 -515.61989 -515.61989 -0.012525942 -0.0070174084 -0.019626398 -0.01093402 -515.61989 0 1076700 -515.61989 -515.61989 3.5088082e-06 9.0004409e-05 -6.2598141e-05 -1.6879844e-05 -515.61989 0 1076800 -515.61989 -515.61989 -1.7486868e-08 2.5075151e-07 -4.1135882e-07 1.0814671e-07 -515.61989 0 1076849 -515.61989 -515.61989 -9.9627248e-09 -7.1460535e-09 -1.4088332e-08 -8.6537889e-09 -515.61989 0 Loop time of 1.00326 on 1 procs for 863 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.618286043 -515.619894294 -515.619894294 Force two-norm initial, final = 0.574571 1.6722e-11 Force max component initial, final = 0.532195 1.11298e-11 Final line search alpha, max atom move = 1 1.11298e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85558 | 0.85558 | 0.85558 | 0.0 | 85.28 Neigh | 0.035551 | 0.035551 | 0.035551 | 0.0 | 3.54 Comm | 0.029217 | 0.029217 | 0.029217 | 0.0 | 2.91 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.09 Other | | 0.08178 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076849 -515.70049 -515.70049 -128.9782 40.63572 42.728076 -470.29841 -515.70049 0 1076900 -515.70118 -515.70118 2.5929037 -43.816469 -20.647065 72.242245 -515.70118 0 1077000 -515.70122 -515.70122 -0.031384342 0.061186917 0.16796407 -0.32330401 -515.70122 0 1077100 -515.70122 -515.70122 0.62031695 0.62242508 0.49888681 0.73963895 -515.70122 0 1077200 -515.70122 -515.70122 0.11081626 0.040444069 0.14403747 0.14796725 -515.70122 0 1077300 -515.70122 -515.70122 -0.019586031 -0.018962809 -0.015031579 -0.024763705 -515.70122 0 1077400 -515.70122 -515.70122 -4.3346584e-05 0.00053918458 -0.00081140096 0.00014217663 -515.70122 0 1077500 -515.70122 -515.70122 -3.3752171e-07 -3.0581062e-07 1.1092865e-06 -1.816041e-06 -515.70122 0 1077589 -515.70122 -515.70122 -1.4552104e-09 -6.8046402e-09 -7.7215603e-10 3.2111651e-09 -515.70122 0 Loop time of 0.851884 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 = -515.700492112 -515.701216719 -515.701216719 Force two-norm initial, final = 0.391522 1.09014e-11 Force max component initial, final = 0.371528 5.37464e-12 Final line search alpha, max atom move = 1 5.37464e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7302 | 0.7302 | 0.7302 | 0.0 | 85.72 Neigh | 0.027351 | 0.027351 | 0.027351 | 0.0 | 3.21 Comm | 0.024268 | 0.024268 | 0.024268 | 0.0 | 2.85 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.09 Other | | 0.06914 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077589 -515.73876 -515.73876 -93.554408 -111.78377 88.036536 -256.91599 -515.73876 0 1077600 -515.73891 -515.73891 12.674326 14.452862 33.227412 -9.6572958 -515.73891 0 1077700 -515.73896 -515.73896 -0.52464858 -5.6088805 6.2376606 -2.2027258 -515.73896 0 1077800 -515.73896 -515.73896 2.7733609 1.3304746 2.8922625 4.0973456 -515.73896 0 1077900 -515.73896 -515.73896 -0.97200305 -2.8954688 -0.87461059 0.85407023 -515.73896 0 1078000 -515.73896 -515.73896 0.015840985 0.018410414 0.094417299 -0.065304758 -515.73896 0 1078035 -515.73896 -515.73896 -0.035468135 -0.027550282 -0.044609708 -0.034244414 -515.73896 0 Loop time of 0.555225 on 1 procs for 446 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 = -515.738764901 -515.738957975 -515.738957975 Force two-norm initial, final = 0.238832 6.15225e-05 Force max component initial, final = 0.202939 3.52333e-05 Final line search alpha, max atom move = 1 3.52333e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47479 | 0.47479 | 0.47479 | 0.0 | 85.51 Neigh | 0.017025 | 0.017025 | 0.017025 | 0.0 | 3.07 Comm | 0.016406 | 0.016406 | 0.016406 | 0.0 | 2.95 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.10 Other | | 0.04632 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24904 ave 24904 max 24904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24904 Ave neighs/atom = 214.69 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 : 1078035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078035 -515.73258 -515.73258 -58.790701 -263.16645 133.86956 -47.075216 -515.73258 0 1078100 -515.73261 -515.73261 1.4994958 2.0985628 1.9843034 0.41562127 -515.73261 0 1078200 -515.73261 -515.73261 0.32718701 0.29571184 0.38841054 0.29743865 -515.73261 0 1078300 -515.73261 -515.73261 0.42539018 0.8633716 0.33628626 0.076512675 -515.73261 0 1078400 -515.73261 -515.73261 -0.0019890026 -0.0036382553 -0.0013432353 -0.00098551724 -515.73261 0 1078500 -515.73261 -515.73261 -0.0015905731 -0.0017653958 -0.0021320801 -0.00087424331 -515.73261 0 1078600 -515.73261 -515.73261 -5.7253579e-05 -5.9239354e-05 -6.5870186e-05 -4.6651197e-05 -515.73261 0 1078700 -515.73261 -515.73261 -5.8984638e-08 -7.2142037e-07 4.271919e-07 1.1727455e-07 -515.73261 0 1078800 -515.73261 -515.73261 -5.739609e-08 -1.095312e-07 -4.3343549e-08 -1.9313523e-08 -515.73261 0 1078809 -515.73261 -515.73261 8.2376322e-09 1.0803583e-08 -1.374111e-08 2.7650424e-08 -515.73261 0 Loop time of 1.00754 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.732583936 -515.732614462 -515.732614462 Force two-norm initial, final = 0.236783 3.79018e-11 Force max component initial, final = 0.207862 2.18392e-11 Final line search alpha, max atom move = 1 2.18392e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88383 | 0.88383 | 0.88383 | 0.0 | 87.72 Neigh | 0.002974 | 0.002974 | 0.002974 | 0.0 | 0.30 Comm | 0.02916 | 0.02916 | 0.02916 | 0.0 | 2.89 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.11 Other | | 0.09031 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24888 ave 24888 max 24888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24888 Ave neighs/atom = 214.552 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 : 1078809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078809 -515.68542 -515.68542 -20.681715 -388.44008 178.03036 148.36457 -515.68542 0 1078900 -515.6856 -515.6856 -1.9583717 -2.0911557 0.65109676 -4.4350563 -515.6856 0 1079000 -515.6856 -515.6856 -0.71529261 1.5497942 -1.1308506 -2.5648215 -515.6856 0 1079100 -515.6856 -515.6856 -0.22034448 -0.55071495 0.12749962 -0.23781812 -515.6856 0 1079200 -515.6856 -515.6856 0.00036185474 0.0042571684 -0.0024535513 -0.00071805285 -515.6856 0 1079300 -515.6856 -515.6856 3.4355188e-06 -5.0891608e-06 7.721064e-05 -6.1814923e-05 -515.6856 0 1079368 -515.6856 -515.6856 3.1209025e-06 1.9805672e-06 3.6914356e-06 3.6907046e-06 -515.6856 0 Loop time of 0.69023 on 1 procs for 559 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.685416518 -515.685601569 -515.685601569 Force two-norm initial, final = 0.362367 5.22809e-09 Force max component initial, final = 0.3068 2.91526e-09 Final line search alpha, max atom move = 1 2.91526e-09 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60338 | 0.60338 | 0.60338 | 0.0 | 87.42 Neigh | 0.0064707 | 0.0064707 | 0.0064707 | 0.0 | 0.94 Comm | 0.019448 | 0.019448 | 0.019448 | 0.0 | 2.82 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.09 Other | | 0.06017 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24884 ave 24884 max 24884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24884 Ave neighs/atom = 214.517 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 : 1079368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079368 -515.60417 -515.60417 20.623883 -471.60348 214.00825 319.46687 -515.60417 0 1079400 -515.6047 -515.6047 0.63761147 43.706499 -10.000309 -31.793355 -515.6047 0 1079500 -515.60473 -515.60473 -1.4744705 -3.1433825 -1.6755083 0.39547931 -515.60473 0 1079600 -515.60473 -515.60473 -0.089552359 -0.8057626 -0.0034219747 0.5405275 -515.60473 0 1079700 -515.60473 -515.60473 0.35271903 0.65742727 0.19304982 0.20768001 -515.60473 0 1079800 -515.60473 -515.60473 -0.00049594488 -0.0005263852 -0.00058394769 -0.00037750174 -515.60473 0 1079900 -515.60473 -515.60473 8.2146102e-08 4.227052e-08 2.4558906e-08 1.7960888e-07 -515.60473 0 1079916 -515.60473 -515.60473 6.7326778e-07 1.0823859e-06 3.9075844e-07 5.4665895e-07 -515.60473 0 Loop time of 0.711717 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 = -515.60417369 -515.604728984 -515.604728984 Force two-norm initial, final = 0.492295 1.02248e-09 Force max component initial, final = 0.372485 8.55123e-10 Final line search alpha, max atom move = 1 8.55123e-10 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60124 | 0.60124 | 0.60124 | 0.0 | 84.48 Neigh | 0.028018 | 0.028018 | 0.028018 | 0.0 | 3.94 Comm | 0.021135 | 0.021135 | 0.021135 | 0.0 | 2.97 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.10 Other | | 0.06046 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079916 -515.49824 -515.49824 64.025124 -504.1084 236.20644 459.97734 -515.49824 0 1080000 -515.49925 -515.49925 -7.2291826 0.8329699 -8.0867758 -14.433742 -515.49925 0 1080100 -515.49926 -515.49926 -0.91514096 -0.18164148 -1.7917834 -0.77199802 -515.49926 0 1080200 -515.49926 -515.49926 -0.15153339 -0.41225623 -0.19679886 0.15445491 -515.49926 0 1080300 -515.49926 -515.49926 -0.004808225 0.053646422 0.062125289 -0.13019639 -515.49926 0 1080400 -515.49926 -515.49926 -8.2920376e-05 -0.00015091044 0.00015448842 -0.00025233912 -515.49926 0 1080500 -515.49926 -515.49926 -3.6496083e-06 -9.3328883e-07 -1.7215015e-05 7.1994792e-06 -515.49926 0 1080543 -515.49926 -515.49926 1.6510355e-07 1.721677e-08 3.1780938e-07 1.6028449e-07 -515.49926 0 Loop time of 0.738965 on 1 procs for 627 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.498240609 -515.49925632 -515.49925632 Force two-norm initial, final = 0.588114 3.04524e-10 Force max component initial, final = 0.398172 2.51009e-10 Final line search alpha, max atom move = 1 2.51009e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64096 | 0.64096 | 0.64096 | 0.0 | 86.74 Neigh | 0.015478 | 0.015478 | 0.015478 | 0.0 | 2.09 Comm | 0.021028 | 0.021028 | 0.021028 | 0.0 | 2.85 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.09 Other | | 0.06069 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24874 ave 24874 max 24874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24874 Ave neighs/atom = 214.431 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080543 -515.37838 -515.37838 110.34174 -481.15734 242.99692 569.18564 -515.37838 0 1080600 -515.37978 -515.37978 -5.5308837 -15.169283 -3.8182414 2.3948732 -515.37978 0 1080700 -515.37984 -515.37984 -4.3156168 -0.85221445 -3.6155156 -8.4791203 -515.37984 0 1080800 -515.37984 -515.37984 -1.1150547 -1.2516687 -0.80922696 -1.2842686 -515.37984 0 1080900 -515.37984 -515.37984 0.0041734203 0.018728674 0.087232258 -0.093440671 -515.37984 0 1081000 -515.37984 -515.37984 -0.026895575 -0.032930361 -0.020344863 -0.027411501 -515.37984 0 1081100 -515.37984 -515.37984 -0.00012080903 -0.00034639177 -0.00017255862 0.00015652329 -515.37984 0 1081103 -515.37984 -515.37984 9.7262645e-05 0.00061047313 -0.0007848741 0.00046618892 -515.37984 0 Loop time of 0.667966 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.378384564 -515.379836119 -515.379836119 Force two-norm initial, final = 0.641722 1.78807e-06 Force max component initial, final = 0.449608 6.19987e-07 Final line search alpha, max atom move = 1 6.19987e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57178 | 0.57178 | 0.57178 | 0.0 | 85.60 Neigh | 0.020406 | 0.020406 | 0.020406 | 0.0 | 3.06 Comm | 0.019402 | 0.019402 | 0.019402 | 0.0 | 2.90 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.09 Other | | 0.0556 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24862 ave 24862 max 24862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24862 Ave neighs/atom = 214.328 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081103 -515.25569 -515.25569 157.84794 -406.55562 233.83388 646.26555 -515.25569 0 1081200 -515.25745 -515.25745 -1.7380263 -2.8898935 0.078342029 -2.4025274 -515.25745 0 1081300 -515.25746 -515.25746 -0.98620637 -0.43553227 -3.1269259 0.60383909 -515.25746 0 1081400 -515.25746 -515.25746 -0.353152 -0.30594623 1.2205064 -1.9740161 -515.25746 0 1081500 -515.25746 -515.25746 0.12447323 0.16815851 0.31342363 -0.10816246 -515.25746 0 1081600 -515.25746 -515.25746 0.00013622183 0.00058351425 0.0002578739 -0.00043272266 -515.25746 0 1081700 -515.25746 -515.25746 1.7990358e-05 5.5864841e-06 3.6507907e-05 1.1876684e-05 -515.25746 0 1081800 -515.25746 -515.25746 4.1599963e-07 4.3240576e-06 -1.9336491e-06 -1.1424097e-06 -515.25746 0 1081900 -515.25746 -515.25746 -6.1209828e-09 6.8919824e-09 -5.5029566e-09 -1.9751974e-08 -515.25746 0 1081927 -515.25746 -515.25746 1.6597173e-08 1.2661329e-08 4.1871385e-08 -4.7411949e-09 -515.25746 0 Loop time of 0.985645 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.255690764 -515.257457947 -515.257457947 Force two-norm initial, final = 0.656224 3.52018e-11 Force max component initial, final = 0.510557 3.30815e-11 Final line search alpha, max atom move = 1 3.30815e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85436 | 0.85436 | 0.85436 | 0.0 | 86.68 Neigh | 0.019489 | 0.019489 | 0.019489 | 0.0 | 1.98 Comm | 0.02817 | 0.02817 | 0.02817 | 0.0 | 2.86 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.09 Other | | 0.08252 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24870 ave 24870 max 24870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24870 Ave neighs/atom = 214.397 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081927 -515.14046 -515.14046 197.93643 -297.38347 210.29 680.90276 -515.14046 0 1082000 -515.14229 -515.14229 -1.5103044 0.50720772 5.2963022 -10.334423 -515.14229 0 1082100 -515.14232 -515.14232 -1.7229399 -0.88285393 -5.100008 0.81404228 -515.14232 0 1082200 -515.14232 -515.14232 0.025202773 -0.23812714 -0.059517357 0.37325281 -515.14232 0 1082300 -515.14232 -515.14232 -0.42715278 -0.36822078 -0.48808029 -0.42515725 -515.14232 0 1082400 -515.14232 -515.14232 0.0017949184 -0.0066669661 -0.0031661776 0.015217899 -515.14232 0 1082500 -515.14232 -515.14232 0.0066342027 0.0066945981 0.0074554855 0.0057525245 -515.14232 0 1082600 -515.14232 -515.14232 1.579458e-05 0.00010942422 -0.00016095299 9.8912503e-05 -515.14232 0 1082699 -515.14232 -515.14232 -6.4293032e-07 -1.5453179e-06 8.3188356e-08 -4.6666142e-07 -515.14232 0 Loop time of 0.915047 on 1 procs for 772 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.1404557 -515.142322426 -515.142322426 Force two-norm initial, final = 0.635968 1.28341e-09 Force max component initial, final = 0.538013 1.22144e-09 Final line search alpha, max atom move = 1 1.22144e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78721 | 0.78721 | 0.78721 | 0.0 | 86.03 Neigh | 0.022968 | 0.022968 | 0.022968 | 0.0 | 2.51 Comm | 0.02703 | 0.02703 | 0.02703 | 0.0 | 2.95 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.10 Other | | 0.07679 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24857 ave 24857 max 24857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24857 Ave neighs/atom = 214.284 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 : 1082699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082699 -515.0411 -515.0411 219.16859 -180.43614 175.30984 662.63209 -515.0411 0 1082700 -515.04117 -515.04117 -182.72107 -263.65999 -159.64184 -124.86138 -515.04117 0 1082800 -515.04277 -515.04277 -9.1163915 -19.198283 -1.4542994 -6.6965918 -515.04277 0 1082900 -515.04279 -515.04279 0.71221531 1.7426813 0.97075208 -0.57678742 -515.04279 0 1083000 -515.04279 -515.04279 0.57634764 1.6675818 0.93117027 -0.86970918 -515.04279 0 1083100 -515.04279 -515.04279 9.8574574e-05 0.00029591653 -0.00041133029 0.00041113749 -515.04279 0 1083200 -515.04279 -515.04279 -0.00019403074 -6.4191262e-05 -0.00025785004 -0.00026005091 -515.04279 0 1083206 -515.04279 -515.04279 -2.995424e-05 -0.00032980586 -5.0439861e-05 0.000290383 -515.04279 0 Loop time of 0.646877 on 1 procs for 507 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.041101583 -515.042792107 -515.042792107 Force two-norm initial, final = 0.583642 3.50315e-07 Force max component initial, final = 0.523687 2.60728e-07 Final line search alpha, max atom move = 1 2.60728e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52956 | 0.52956 | 0.52956 | 0.0 | 81.86 Neigh | 0.044789 | 0.044789 | 0.044789 | 0.0 | 6.92 Comm | 0.019619 | 0.019619 | 0.019619 | 0.0 | 3.03 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.09 Other | | 0.05218 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24845 ave 24845 max 24845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24845 Ave neighs/atom = 214.181 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083206 -514.96364 -514.96364 210.78052 -89.927664 132.49607 589.77317 -514.96364 0 1083300 -514.9649 -514.9649 -13.155692 -7.4710764 -37.104196 5.1081978 -514.9649 0 1083400 -514.96491 -514.96491 3.0236127 1.3279961 3.1575589 4.5852832 -514.96491 0 1083500 -514.96491 -514.96491 -0.36020955 1.7902706 -0.3259284 -2.5449709 -514.96491 0 1083600 -514.96491 -514.96491 -0.30003708 -0.37959212 -0.19008157 -0.33043755 -514.96491 0 1083700 -514.96491 -514.96491 -0.0014189001 -0.0021034645 -0.0010194822 -0.0011337536 -514.96491 0 1083800 -514.96491 -514.96491 -9.0573853e-06 2.934712e-06 -5.8045614e-05 2.7938746e-05 -514.96491 0 1083881 -514.96491 -514.96491 -5.5263712e-06 -8.7096248e-06 -3.6751962e-06 -4.1942926e-06 -514.96491 0 Loop time of 1.07104 on 1 procs for 675 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.963643821 -514.964906886 -514.964906886 Force two-norm initial, final = 0.501567 8.20416e-09 Force max component initial, final = 0.466215 6.88665e-09 Final line search alpha, max atom move = 1 6.88665e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95165 | 0.95165 | 0.95165 | 0.0 | 88.85 Neigh | 0.031965 | 0.031965 | 0.031965 | 0.0 | 2.98 Comm | 0.023135 | 0.023135 | 0.023135 | 0.0 | 2.16 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.07 Other | | 0.06345 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24812 ave 24812 max 24812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24812 Ave neighs/atom = 213.897 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083881 -514.91174 -514.91174 173.93715 -34.349167 86.168207 469.99241 -514.91174 0 1083900 -514.91233 -514.91233 -30.933033 -33.799378 -25.228252 -33.771468 -514.91233 0 1084000 -514.91246 -514.91246 -5.7818614 -8.3519841 -1.045508 -7.9480922 -514.91246 0 1084100 -514.91246 -514.91246 2.0517415 0.43856179 4.2414559 1.4752067 -514.91246 0 1084200 -514.91246 -514.91246 -0.56640433 -0.095474814 -0.6156094 -0.98812878 -514.91246 0 1084300 -514.91246 -514.91246 0.0058738708 -0.017074301 0.019597248 0.015098666 -514.91246 0 1084337 -514.91246 -514.91246 -0.010310314 -0.013937979 -0.0020455232 -0.01494744 -514.91246 0 Loop time of 0.65832 on 1 procs for 456 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.911739251 -514.912460031 -514.912460031 Force two-norm initial, final = 0.390545 1.67423e-05 Force max component initial, final = 0.371612 1.18184e-05 Final line search alpha, max atom move = 1 1.18184e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56703 | 0.56703 | 0.56703 | 0.0 | 86.13 Neigh | 0.029619 | 0.029619 | 0.029619 | 0.0 | 4.50 Comm | 0.016375 | 0.016375 | 0.016375 | 0.0 | 2.49 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.08 Other | | 0.04469 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24807 ave 24807 max 24807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24807 Ave neighs/atom = 213.853 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 : 1084337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084337 -514.88699 -514.88699 118.63994 -1.686782 40.308786 317.29781 -514.88699 0 1084400 -514.88725 -514.88725 22.375825 18.955013 14.050477 34.121986 -514.88725 0 1084500 -514.88725 -514.88725 0.61286076 -1.0148151 1.0561694 1.797228 -514.88725 0 1084600 -514.88725 -514.88725 -0.17687682 1.8844274 0.073012596 -2.4880705 -514.88725 0 1084700 -514.88725 -514.88725 0.028314906 0.15686637 0.33148459 -0.40340624 -514.88725 0 1084800 -514.88725 -514.88725 0.00043273328 0.0026114738 7.857608e-05 -0.00139185 -514.88725 0 1084900 -514.88725 -514.88725 2.6391437e-06 1.4744886e-05 -4.4091568e-06 -2.4182982e-06 -514.88725 0 1084969 -514.88725 -514.88725 -3.547836e-06 -2.7252103e-06 -4.9676811e-06 -2.9506167e-06 -514.88725 0 Loop time of 0.747823 on 1 procs for 632 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 = -514.886993858 -514.887254141 -514.887254141 Force two-norm initial, final = 0.257816 5.29652e-09 Force max component initial, final = 0.250926 3.9291e-09 Final line search alpha, max atom move = 1 3.9291e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64415 | 0.64415 | 0.64415 | 0.0 | 86.14 Neigh | 0.01952 | 0.01952 | 0.01952 | 0.0 | 2.61 Comm | 0.021036 | 0.021036 | 0.021036 | 0.0 | 2.81 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.08 Other | | 0.06233 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 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 : 1084969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084969 -514.88961 -514.88961 51.760347 16.306235 -3.8951255 142.86993 -514.88961 0 1085000 -514.88964 -514.88964 20.541691 17.034146 43.613539 0.97738597 -514.88964 0 1085100 -514.88965 -514.88965 -0.90835041 -0.79312174 -1.4058548 -0.52607468 -514.88965 0 1085200 -514.88965 -514.88965 -0.2311516 0.54482726 1.164144 -2.4024261 -514.88965 0 1085300 -514.88965 -514.88965 -0.14664582 -0.025253956 -0.30414961 -0.11053391 -514.88965 0 1085400 -514.88965 -514.88965 -3.7378454e-05 -0.00011944588 5.9712958e-05 -5.2402443e-05 -514.88965 0 1085500 -514.88965 -514.88965 -1.2743581e-05 -7.7666356e-07 8.052025e-07 -3.8259283e-05 -514.88965 0 1085600 -514.88965 -514.88965 -4.7937587e-09 -2.6762834e-08 -3.5748061e-09 1.5956364e-08 -514.88965 0 1085665 -514.88965 -514.88965 -9.8753175e-09 -9.6823695e-09 -1.5948791e-08 -3.9947919e-09 -514.88965 0 Loop time of 0.888382 on 1 procs for 696 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.889611582 -514.889650083 -514.889650083 Force two-norm initial, final = 0.115554 1.83026e-11 Force max component initial, final = 0.112998 1.26149e-11 Final line search alpha, max atom move = 1 1.26149e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7904 | 0.7904 | 0.7904 | 0.0 | 88.97 Neigh | 0.0061405 | 0.0061405 | 0.0061405 | 0.0 | 0.69 Comm | 0.022243 | 0.022243 | 0.022243 | 0.0 | 2.50 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.09 Other | | 0.06868 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24791 ave 24791 max 24791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24791 Ave neighs/atom = 213.716 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 : 1085665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085665 -514.91906 -514.91906 -20.215072 28.931119 -47.084265 -42.492069 -514.91906 0 1085700 -514.91919 -514.91919 16.357337 27.077398 23.250775 -1.2561626 -514.91919 0 1085800 -514.91919 -514.91919 -0.93030854 -2.9518136 0.41362434 -0.2527364 -514.91919 0 1085900 -514.91919 -514.91919 -0.30260794 -1.0948173 0.38176137 -0.1947679 -514.91919 0 1086000 -514.91919 -514.91919 0.058787726 0.10259312 0.15397753 -0.080207469 -514.91919 0 1086100 -514.91919 -514.91919 -0.0073808456 0.058381381 -0.066554777 -0.013969141 -514.91919 0 1086200 -514.91919 -514.91919 3.5533032e-05 -8.2858365e-05 -0.00064863742 0.00083809488 -514.91919 0 1086300 -514.91919 -514.91919 5.2985891e-08 3.4864683e-06 8.8109684e-06 -1.2138479e-05 -514.91919 0 1086371 -514.91919 -514.91919 -2.0507785e-07 -2.0589583e-07 -2.0531021e-07 -2.0402751e-07 -514.91919 0 Loop time of 0.9019 on 1 procs for 706 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.919062195 -514.919192452 -514.919192452 Force two-norm initial, final = 0.0799012 3.34369e-10 Force max component initial, final = 0.0372413 1.62846e-10 Final line search alpha, max atom move = 1 1.62846e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78877 | 0.78877 | 0.78877 | 0.0 | 87.46 Neigh | 0.010208 | 0.010208 | 0.010208 | 0.0 | 1.13 Comm | 0.032153 | 0.032153 | 0.032153 | 0.0 | 3.57 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.08 Other | | 0.0699 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24779 ave 24779 max 24779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24779 Ave neighs/atom = 213.612 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 : 1086371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086371 -514.97405 -514.97405 -88.333488 47.94338 -89.9824 -222.96144 -514.97405 0 1086400 -514.97453 -514.97453 -10.566684 -12.862015 8.4913714 -27.329408 -514.97453 0 1086500 -514.97455 -514.97455 4.2434555 5.1006546 4.4803554 3.1493566 -514.97455 0 1086600 -514.97455 -514.97455 0.12771004 0.10906538 0.15242563 0.1216391 -514.97455 0 1086700 -514.97455 -514.97455 0.014387873 -0.026963624 0.023677278 0.046449965 -514.97455 0 1086786 -514.97455 -514.97455 0.0012836624 0.00076231892 0.0016445289 0.0014441394 -514.97455 0 Loop time of 0.583317 on 1 procs for 415 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.974049413 -514.97455302 -514.97455302 Force two-norm initial, final = 0.219093 2.718e-06 Force max component initial, final = 0.176344 1.30055e-06 Final line search alpha, max atom move = 1 1.30055e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48618 | 0.48618 | 0.48618 | 0.0 | 83.35 Neigh | 0.01536 | 0.01536 | 0.01536 | 0.0 | 2.63 Comm | 0.029033 | 0.029033 | 0.029033 | 0.0 | 4.98 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.07 Other | | 0.05226 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 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 : 1086786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086786 -515.05212 -515.05212 -137.43673 95.913997 -130.75583 -377.46836 -515.05212 0 1086800 -515.05297 -515.05297 -49.506977 -136.06727 66.254636 -78.708296 -515.05297 0 1086900 -515.05313 -515.05313 -0.53418091 1.2610093 -2.7509177 -0.11263435 -515.05313 0 1087000 -515.05313 -515.05313 4.0363957 3.5642595 5.894139 2.6507886 -515.05313 0 1087100 -515.05313 -515.05313 0.1528703 -0.18841589 0.71383821 -0.066811412 -515.05313 0 1087200 -515.05313 -515.05313 0.0025391345 -0.00041673821 -0.012122311 0.020156453 -515.05313 0 1087260 -515.05313 -515.05313 0.0058895692 0.0046689025 0.012347564 0.0006522413 -515.05313 0 Loop time of 0.550463 on 1 procs for 474 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 = -515.052122756 -515.053128605 -515.053128605 Force two-norm initial, final = 0.353184 1.49484e-05 Force max component initial, final = 0.29851 9.76326e-06 Final line search alpha, max atom move = 1 9.76326e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46356 | 0.46356 | 0.46356 | 0.0 | 84.21 Neigh | 0.024127 | 0.024127 | 0.024127 | 0.0 | 4.38 Comm | 0.016414 | 0.016414 | 0.016414 | 0.0 | 2.98 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.08 Other | | 0.0458 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087260 -515.14923 -515.14923 -158.9358 180.45919 -166.91588 -490.3507 -515.14923 0 1087300 -515.15058 -515.15058 -29.895765 8.7272241 -76.393598 -22.020922 -515.15058 0 1087400 -515.15067 -515.15067 0.089812404 -0.57824468 0.42652404 0.42115785 -515.15067 0 1087500 -515.15067 -515.15067 0.19390864 0.36010678 0.12987248 0.091746662 -515.15067 0 1087600 -515.15067 -515.15067 -3.0378501e-05 -0.00045858188 0.001947213 -0.0015797666 -515.15067 0 1087700 -515.15067 -515.15067 -5.8730686e-06 -6.7859775e-06 -5.317955e-06 -5.5152734e-06 -515.15067 0 1087800 -515.15067 -515.15067 8.9231409e-09 8.370859e-09 1.0132265e-08 8.2662987e-09 -515.15067 0 1087875 -515.15067 -515.15067 9.0779759e-10 -2.8622525e-09 -2.8752177e-09 8.4608629e-09 -515.15067 0 Loop time of 0.696433 on 1 procs for 615 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 = -515.149233601 -515.150671025 -515.150671025 Force two-norm initial, final = 0.463407 9.24377e-12 Force max component initial, final = 0.387713 6.69008e-12 Final line search alpha, max atom move = 1 6.69008e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59077 | 0.59077 | 0.59077 | 0.0 | 84.83 Neigh | 0.026964 | 0.026964 | 0.026964 | 0.0 | 3.87 Comm | 0.020648 | 0.020648 | 0.020648 | 0.0 | 2.96 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.09 Other | | 0.05733 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24850 ave 24850 max 24850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24850 Ave neighs/atom = 214.224 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087875 -515.25925 -515.25925 -160.08659 276.19019 -196.80681 -559.64314 -515.25925 0 1087900 -515.2607 -515.2607 22.86301 11.780658 87.43939 -30.631017 -515.2607 0 1088000 -515.26091 -515.26091 1.1405614 0.77520874 3.5959561 -0.94948069 -515.26091 0 1088100 -515.26092 -515.26092 0.022110744 -0.2838437 -0.18700142 0.53717735 -515.26092 0 1088200 -515.26092 -515.26092 0.034157881 -0.094326461 -0.46445284 0.66125294 -515.26092 0 1088300 -515.26092 -515.26092 0.0052326227 0.0037651377 0.0064451747 0.0054875557 -515.26092 0 1088400 -515.26092 -515.26092 9.4101847e-07 1.186406e-06 3.0910919e-06 -1.4544425e-06 -515.26092 0 1088494 -515.26092 -515.26092 -6.3422509e-09 -7.9076663e-09 -3.1285594e-09 -7.990527e-09 -515.26092 0 Loop time of 0.842985 on 1 procs for 619 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 = -515.25924765 -515.260919978 -515.260919978 Force two-norm initial, final = 0.546085 1.26441e-11 Force max component initial, final = 0.442416 6.31714e-12 Final line search alpha, max atom move = 1 6.31714e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64628 | 0.64628 | 0.64628 | 0.0 | 76.67 Neigh | 0.097702 | 0.097702 | 0.097702 | 0.0 | 11.59 Comm | 0.024074 | 0.024074 | 0.024074 | 0.0 | 2.86 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.07 Other | | 0.07415 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088494 -515.37392 -515.37392 -146.12541 362.68818 -217.86741 -583.19699 -515.37392 0 1088500 -515.375 -515.375 -75.885517 -140.33207 -114.96743 27.64295 -515.375 0 1088600 -515.37556 -515.37556 2.6185689 2.8902551 -13.689991 18.655443 -515.37556 0 1088700 -515.37557 -515.37557 1.0891094 3.9464297 0.46211381 -1.1412153 -515.37557 0 1088800 -515.37557 -515.37557 -0.832666 -2.9046071 0.31551005 0.091099088 -515.37557 0 1088900 -515.37557 -515.37557 0.49061099 0.14010842 0.33705214 0.99467239 -515.37557 0 1089000 -515.37557 -515.37557 0.020083029 -0.16160182 -0.082737808 0.30458872 -515.37557 0 1089016 -515.37557 -515.37557 0.0059010035 2.2906868e-05 -0.00037899248 0.018059096 -515.37557 0 Loop time of 0.756747 on 1 procs for 522 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.373920621 -515.375572321 -515.375572321 Force two-norm initial, final = 0.595086 4.29334e-05 Force max component initial, final = 0.460947 1.42748e-05 Final line search alpha, max atom move = 1 1.42748e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61871 | 0.61871 | 0.61871 | 0.0 | 81.76 Neigh | 0.066629 | 0.066629 | 0.066629 | 0.0 | 8.80 Comm | 0.018921 | 0.018921 | 0.018921 | 0.0 | 2.50 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.08 Other | | 0.05178 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24898 ave 24898 max 24898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24898 Ave neighs/atom = 214.638 Neighbor list builds = 64 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 : 1089016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089016 -515.48337 -515.48337 -119.32026 424.50599 -226.66069 -555.80607 -515.48337 0 1089100 -515.48474 -515.48474 12.270917 22.453264 -6.6546022 21.014089 -515.48474 0 1089200 -515.48475 -515.48475 1.0184213 0.77042941 2.5687063 -0.28387191 -515.48475 0 1089300 -515.48475 -515.48475 -0.49093392 -1.5399844 -0.079965084 0.14714772 -515.48475 0 1089400 -515.48475 -515.48475 0.29947323 0.58750962 0.53904673 -0.22813665 -515.48475 0 1089500 -515.48475 -515.48475 0.0018947979 -0.0038399434 -0.0082850916 0.017809429 -515.48475 0 1089503 -515.48475 -515.48475 0.0030570153 -0.042009397 0.023447469 0.027732974 -515.48475 0 Loop time of 0.712612 on 1 procs for 487 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.483372696 -515.484752912 -515.484752912 Force two-norm initial, final = 0.601614 4.44287e-05 Force max component initial, final = 0.439222 3.31857e-05 Final line search alpha, max atom move = 1 3.31857e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60446 | 0.60446 | 0.60446 | 0.0 | 84.82 Neigh | 0.037708 | 0.037708 | 0.037708 | 0.0 | 5.29 Comm | 0.01684 | 0.01684 | 0.01684 | 0.0 | 2.36 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.08 Other | | 0.05295 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 1089503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089503 -515.57691 -515.57691 -83.858997 447.00121 -221.01379 -477.56442 -515.57691 0 1089600 -515.57785 -515.57785 -2.8662304 -2.9571806 -6.4753284 0.83381792 -515.57785 0 1089700 -515.57785 -515.57785 -2.4202222 1.9235935 -7.6382022 -1.546058 -515.57785 0 1089800 -515.57786 -515.57786 -1.044136 -2.444655 -1.3495362 0.66178319 -515.57786 0 1089900 -515.57786 -515.57786 0.098705582 0.080098826 0.062377852 0.15364007 -515.57786 0 1090000 -515.57786 -515.57786 0.00051786475 -0.0027134787 0.00073259025 0.0035344827 -515.57786 0 1090086 -515.57786 -515.57786 -0.00041357547 -0.00030643862 -0.0022573738 0.001323086 -515.57786 0 Loop time of 0.975419 on 1 procs for 583 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.576914114 -515.577855842 -515.577855842 Force two-norm initial, final = 0.559986 2.09377e-06 Force max component initial, final = 0.377339 1.78367e-06 Final line search alpha, max atom move = 1 1.78367e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83353 | 0.83353 | 0.83353 | 0.0 | 85.45 Neigh | 0.022075 | 0.022075 | 0.022075 | 0.0 | 2.26 Comm | 0.035746 | 0.035746 | 0.035746 | 0.0 | 3.66 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.07 Other | | 0.0833 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090086 -515.64419 -515.64419 -44.896698 420.69285 -201.06645 -354.31649 -515.64419 0 1090100 -515.64459 -515.64459 44.658979 -80.026212 -12.54065 226.5438 -515.64459 0 1090200 -515.64467 -515.64467 -4.9955735 -23.205274 11.170338 -2.9517844 -515.64467 0 1090300 -515.64467 -515.64467 -0.63710867 -1.3958681 -0.30975759 -0.20570031 -515.64467 0 1090400 -515.64467 -515.64467 -0.047435843 0.015674809 -0.11441517 -0.043567173 -515.64467 0 1090500 -515.64467 -515.64467 0.050025802 0.38530391 -0.71682584 0.48159934 -515.64467 0 1090600 -515.64467 -515.64467 0.0022574536 0.0042624833 0.0010874616 0.0014224159 -515.64467 0 1090700 -515.64467 -515.64467 -9.8574017e-06 -1.6160666e-06 -3.9203819e-06 -2.4035757e-05 -515.64467 0 1090800 -515.64467 -515.64467 1.8720587e-06 2.2202974e-06 1.2247847e-06 2.1710941e-06 -515.64467 0 1090900 -515.64467 -515.64467 2.0982046e-08 1.6979227e-08 2.20334e-08 2.393351e-08 -515.64467 0 1090923 -515.64467 -515.64467 1.0812359e-08 3.1005734e-09 1.2205427e-08 1.7131076e-08 -515.64467 0 Loop time of 1.53981 on 1 procs for 837 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.644194769 -515.644669759 -515.644669759 Force two-norm initial, final = 0.470448 1.92879e-11 Force max component initial, final = 0.33237 1.35358e-11 Final line search alpha, max atom move = 1 1.35358e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2275 | 1.2275 | 1.2275 | 0.0 | 79.72 Neigh | 0.10937 | 0.10937 | 0.10937 | 0.0 | 7.10 Comm | 0.054356 | 0.054356 | 0.054356 | 0.0 | 3.53 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.06 Other | | 0.1474 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090923 -515.67647 -515.67647 -7.6303804 342.50217 -169.20497 -196.18835 -515.67647 0 1091000 -515.6766 -515.6766 1.0015148 3.3776744 0.28397757 -0.65710769 -515.6766 0 1091100 -515.6766 -515.6766 1.0612739 -0.0084870824 1.2522534 1.9400553 -515.6766 0 1091200 -515.6766 -515.6766 -0.61842366 -1.3450054 0.34411359 -0.8543792 -515.6766 0 1091300 -515.6766 -515.6766 -0.01004121 -0.087982413 -0.21264563 0.27050441 -515.6766 0 1091400 -515.6766 -515.6766 0.0015148812 0.0013637529 0.0016629941 0.0015178965 -515.6766 0 1091500 -515.6766 -515.6766 4.8512455e-06 2.3935124e-05 1.9072451e-05 -2.8453839e-05 -515.6766 0 1091600 -515.6766 -515.6766 2.2455241e-06 1.6725868e-06 2.0304547e-06 3.0335308e-06 -515.6766 0 1091629 -515.6766 -515.6766 -5.7596179e-08 -4.1136983e-08 -6.973939e-08 -6.1912165e-08 -515.6766 0 Loop time of 0.992625 on 1 procs for 706 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.676468783 -515.676600506 -515.676600506 Force two-norm initial, final = 0.341295 1.45337e-10 Force max component initial, final = 0.270579 5.50991e-11 Final line search alpha, max atom move = 1 5.50991e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86932 | 0.86932 | 0.86932 | 0.0 | 87.58 Neigh | 0.016507 | 0.016507 | 0.016507 | 0.0 | 1.66 Comm | 0.024949 | 0.024949 | 0.024949 | 0.0 | 2.51 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.07 Other | | 0.08104 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091629 -515.6678 -515.6678 22.923454 216.85154 -131.93829 -16.142886 -515.6678 0 1091700 -515.66783 -515.66783 2.0162308 0.8318815 3.7928227 1.4239883 -515.66783 0 1091800 -515.66783 -515.66783 -1.4850498 -0.9541469 -2.0503205 -1.4506819 -515.66783 0 1091900 -515.66783 -515.66783 -0.51840104 0.18624469 -1.2891151 -0.4523327 -515.66783 0 1092000 -515.66783 -515.66783 0.013557275 0.094500996 0.23517257 -0.28900174 -515.66783 0 1092100 -515.66783 -515.66783 0.00012942045 0.00160828 -0.0025408659 0.0013208472 -515.66783 0 1092198 -515.66783 -515.66783 4.886133e-05 8.4428143e-05 0.00011889918 -5.6743331e-05 -515.66783 0 Loop time of 0.698815 on 1 procs for 569 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.667795718 -515.667832894 -515.667832894 Force two-norm initial, final = 0.202927 1.46814e-07 Force max component initial, final = 0.171311 9.39373e-08 Final line search alpha, max atom move = 1 9.39373e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61557 | 0.61557 | 0.61557 | 0.0 | 88.09 Neigh | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.13 Comm | 0.018394 | 0.018394 | 0.018394 | 0.0 | 2.63 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.07 Other | | 0.0633 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 1092198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092198 -515.61588 -515.61588 49.134454 63.221577 -91.422748 175.60453 -515.61588 0 1092200 -515.6159 -515.6159 47.572087 47.514003 121.72488 -26.522622 -515.6159 0 1092300 -515.61615 -515.61615 -4.3072754 -15.398382 -4.7860215 7.262577 -515.61615 0 1092400 -515.61615 -515.61615 0.36177464 0.08148222 -0.017037429 1.0208791 -515.61615 0 1092500 -515.61615 -515.61615 -0.24077616 0.24335379 0.015389619 -0.98107191 -515.61615 0 1092600 -515.61615 -515.61615 0.0027802045 -0.01106441 0.07354308 -0.054138056 -515.61615 0 1092700 -515.61615 -515.61615 -2.1201419e-05 -0.0004617358 0.0006770472 -0.00027891566 -515.61615 0 1092800 -515.61615 -515.61615 1.4983775e-05 3.9843959e-05 -7.9301063e-07 5.9003777e-06 -515.61615 0 1092900 -515.61615 -515.61615 1.4057444e-06 3.0843702e-06 -1.6954773e-07 1.3024107e-06 -515.61615 0 1093000 -515.61615 -515.61615 1.4147848e-08 1.6435039e-08 1.333444e-08 1.2674065e-08 -515.61615 0 1093003 -515.61615 -515.61615 1.7577021e-08 5.2280703e-08 3.1519616e-08 -3.1069256e-08 -515.61615 0 Loop time of 1.02617 on 1 procs for 805 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.615884031 -515.616147388 -515.616147388 Force two-norm initial, final = 0.183538 5.79997e-11 Force max component initial, final = 0.138728 4.13035e-11 Final line search alpha, max atom move = 1 4.13035e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86057 | 0.86057 | 0.86057 | 0.0 | 83.86 Neigh | 0.018278 | 0.018278 | 0.018278 | 0.0 | 1.78 Comm | 0.042867 | 0.042867 | 0.042867 | 0.0 | 4.18 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.08 Other | | 0.1034 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24881 ave 24881 max 24881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24881 Ave neighs/atom = 214.491 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 : 1093003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093003 -515.52243 -515.52243 76.264357 -92.42693 -48.945807 370.16581 -515.52243 0 1093100 -515.52325 -515.52325 -0.10940127 -2.2328652 0.47593445 1.4287269 -515.52325 0 1093200 -515.52326 -515.52326 1.9709745 2.4057552 2.3203511 1.1868171 -515.52326 0 1093300 -515.52326 -515.52326 -0.15829788 -0.35514896 -0.19263013 0.072885455 -515.52326 0 1093400 -515.52326 -515.52326 0.00010787972 -0.0028628178 0.0026932818 0.00049317516 -515.52326 0 1093500 -515.52326 -515.52326 1.0644174e-06 -1.5172879e-06 1.9843739e-06 2.7261663e-06 -515.52326 0 1093600 -515.52326 -515.52326 -1.440924e-08 -9.3249166e-09 -1.420798e-08 -1.9694824e-08 -515.52326 0 1093632 -515.52326 -515.52326 -4.5499566e-08 -7.3258609e-08 -3.298886e-08 -3.025123e-08 -515.52326 0 Loop time of 0.802158 on 1 procs for 629 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.522428723 -515.52325616 -515.52325616 Force two-norm initial, final = 0.333585 7.77915e-11 Force max component initial, final = 0.292446 5.78868e-11 Final line search alpha, max atom move = 1 5.78868e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6745 | 0.6745 | 0.6745 | 0.0 | 84.09 Neigh | 0.022863 | 0.022863 | 0.022863 | 0.0 | 2.85 Comm | 0.020858 | 0.020858 | 0.020858 | 0.0 | 2.60 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.07 Other | | 0.0832 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24856 ave 24856 max 24856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24856 Ave neighs/atom = 214.276 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 : 1093632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093632 -515.39299 -515.39299 107.03317 -226.04746 -7.4432395 554.5902 -515.39299 0 1093700 -515.39465 -515.39465 -16.90386 -12.776891 -21.202967 -16.731724 -515.39465 0 1093800 -515.39467 -515.39467 1.5189631 2.9390293 1.2941579 0.32370213 -515.39467 0 1093900 -515.39467 -515.39467 0.11249927 0.1069911 0.15622654 0.074280163 -515.39467 0 1093960 -515.39467 -515.39467 0.14131457 0.055672043 0.1571156 0.21115608 -515.39467 0 Loop time of 0.469731 on 1 procs for 328 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.392991641 -515.394669476 -515.394669476 Force two-norm initial, final = 0.509479 0.000218733 Force max component initial, final = 0.438185 0.000166818 Final line search alpha, max atom move = 1 0.000166818 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39811 | 0.39811 | 0.39811 | 0.0 | 84.75 Neigh | 0.02647 | 0.02647 | 0.02647 | 0.0 | 5.64 Comm | 0.012177 | 0.012177 | 0.012177 | 0.0 | 2.59 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.07 Other | | 0.0326 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24836 ave 24836 max 24836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24836 Ave neighs/atom = 214.103 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 : 1093960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093960 -515.23639 -515.23639 143.01777 -317.54549 30.156344 716.44246 -515.23639 0 1094000 -515.23895 -515.23895 -8.7495812 -2.7002368 -11.583837 -11.96467 -515.23895 0 1094100 -515.23909 -515.23909 0.088639022 -0.12184756 1.3866818 -0.9989172 -515.23909 0 1094200 -515.23909 -515.23909 -0.0017494283 0.0099857224 -0.044798872 0.029564865 -515.23909 0 1094300 -515.23909 -515.23909 0.036705164 -0.020864463 0.035646128 0.095333827 -515.23909 0 1094400 -515.23909 -515.23909 -2.2944845e-06 1.0608511e-05 -1.5922222e-05 -1.5697431e-06 -515.23909 0 1094487 -515.23909 -515.23909 1.6436475e-08 1.4777995e-08 1.6919165e-08 1.7612265e-08 -515.23909 0 Loop time of 0.760176 on 1 procs for 527 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.236388105 -515.239086534 -515.239086534 Force two-norm initial, final = 0.661696 3.13225e-11 Force max component initial, final = 0.566141 1.39157e-11 Final line search alpha, max atom move = 1 1.39157e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65885 | 0.65885 | 0.65885 | 0.0 | 86.67 Neigh | 0.028387 | 0.028387 | 0.028387 | 0.0 | 3.73 Comm | 0.019044 | 0.019044 | 0.019044 | 0.0 | 2.51 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.07 Other | | 0.05324 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24860 ave 24860 max 24860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24860 Ave neighs/atom = 214.31 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094487 -515.06374 -515.06374 187.8668 -350.02193 62.428092 851.19423 -515.06374 0 1094500 -515.06683 -515.06683 47.221147 59.731618 31.438221 50.493601 -515.06683 0 1094600 -515.06747 -515.06747 46.825352 64.045659 74.329282 2.1011144 -515.06747 0 1094700 -515.06751 -515.06751 -2.230623 -2.0063596 -6.8637623 2.178253 -515.06751 0 1094800 -515.06751 -515.06751 -1.1045608 5.3774192 -1.5436579 -7.1474436 -515.06751 0 1094900 -515.06751 -515.06751 0.23077183 0.28921592 0.13267133 0.27042824 -515.06751 0 1095000 -515.06751 -515.06751 0.02214543 0.12283088 -0.15337326 0.096978666 -515.06751 0 1095100 -515.06751 -515.06751 0.17153514 0.14417568 0.1824833 0.18794644 -515.06751 0 1095200 -515.06751 -515.06751 -0.0018170074 0.0010140305 -0.0033084824 -0.0031565702 -515.06751 0 1095300 -515.06751 -515.06751 8.9534387e-07 2.0757584e-06 1.9806158e-06 -1.3703425e-06 -515.06751 0 1095326 -515.06751 -515.06751 -1.7680665e-07 -2.7595522e-07 6.0458826e-07 -8.59053e-07 -515.06751 0 Loop time of 1.70086 on 1 procs for 839 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.063743914 -515.067507433 -515.067507433 Force two-norm initial, final = 0.775595 2.93691e-09 Force max component initial, final = 0.672751 6.78882e-10 Final line search alpha, max atom move = 1 6.78882e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3983 | 1.3983 | 1.3983 | 0.0 | 82.21 Neigh | 0.11214 | 0.11214 | 0.11214 | 0.0 | 6.59 Comm | 0.040076 | 0.040076 | 0.040076 | 0.0 | 2.36 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.06 Other | | 0.1491 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24844 ave 24844 max 24844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24844 Ave neighs/atom = 214.172 Neighbor list builds = 108 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095326 -515.1498 -515.1498 -174.82656 -66.32392 100.77996 -558.93571 -515.1498 0 1095400 -515.15095 -515.15095 13.17325 12.168166 29.753363 -2.4017782 -515.15095 0 1095500 -515.15098 -515.15098 2.5855162 3.110068 -3.4674919 8.1139725 -515.15098 0 1095600 -515.15098 -515.15098 1.669003 0.53288382 5.2311188 -0.7569936 -515.15098 0 1095700 -515.15098 -515.15098 0.021909631 -0.77635099 1.1259121 -0.28383224 -515.15098 0 1095800 -515.15098 -515.15098 -0.0031426425 -0.0096160706 0.010542577 -0.010354434 -515.15098 0 1095900 -515.15098 -515.15098 0.00039408152 -0.0018994568 0.00063538852 0.0024463128 -515.15098 0 1095923 -515.15098 -515.15098 0.00031434105 -0.002970907 0.0042029914 -0.00028906126 -515.15098 0 Loop time of 0.910794 on 1 procs for 597 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.149802293 -515.150980559 -515.150980559 Force two-norm initial, final = 0.471586 4.10381e-06 Force max component initial, final = 0.441879 3.322e-06 Final line search alpha, max atom move = 1 3.322e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75445 | 0.75445 | 0.75445 | 0.0 | 82.83 Neigh | 0.052291 | 0.052291 | 0.052291 | 0.0 | 5.74 Comm | 0.024741 | 0.024741 | 0.024741 | 0.0 | 2.72 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.08 Other | | 0.07839 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24853 ave 24853 max 24853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24853 Ave neighs/atom = 214.25 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095923 -514.98056 -514.98056 207.39056 -353.18773 99.718162 875.64124 -514.98056 0 1096000 -514.98437 -514.98437 -2.1566503 -5.2562195 -0.91502751 -0.298704 -514.98437 0 1096100 -514.98442 -514.98442 3.0319144 2.0463119 5.1949848 1.8544466 -514.98442 0 1096200 -514.98442 -514.98442 1.2488809 1.0619793 1.4229665 1.2616969 -514.98442 0 1096300 -514.98442 -514.98442 -0.47562644 -0.43253861 -0.3924828 -0.60185791 -514.98442 0 1096400 -514.98442 -514.98442 -0.003707406 -0.0024408138 -0.00053094163 -0.0081504625 -514.98442 0 1096500 -514.98442 -514.98442 -0.00014140812 0.00034137527 -0.00018531774 -0.00058028188 -514.98442 0 1096540 -514.98442 -514.98442 -0.00011836538 9.6433304e-06 -0.00026971217 -9.502731e-05 -514.98442 0 Loop time of 0.911558 on 1 procs for 617 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.980558453 -514.984420211 -514.984420211 Force two-norm initial, final = 0.794731 2.29913e-07 Force max component initial, final = 0.692128 2.13232e-07 Final line search alpha, max atom move = 1 2.13232e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74491 | 0.74491 | 0.74491 | 0.0 | 81.72 Neigh | 0.072055 | 0.072055 | 0.072055 | 0.0 | 7.90 Comm | 0.024531 | 0.024531 | 0.024531 | 0.0 | 2.69 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.08 Other | | 0.06922 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24816 ave 24816 max 24816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24816 Ave neighs/atom = 213.931 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096540 -514.81859 -514.81859 260.49548 -273.89268 110.82143 944.5577 -514.81859 0 1096600 -514.82291 -514.82291 7.2783565 67.71161 -71.729158 25.852618 -514.82291 0 1096700 -514.82305 -514.82305 -1.8202604 -4.2493849 -5.0652924 3.853896 -514.82305 0 1096800 -514.82305 -514.82305 -1.1423681 -4.3141814 1.9810139 -1.0939368 -514.82305 0 1096900 -514.82305 -514.82305 2.375464 3.7219013 0.4671673 2.9373234 -514.82305 0 1097000 -514.82305 -514.82305 0.011558308 0.0050545008 0.004046853 0.025573569 -514.82305 0 1097038 -514.82305 -514.82305 -0.029084413 -0.036260346 -0.014613655 -0.036379238 -514.82305 0 Loop time of 0.871824 on 1 procs for 498 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.818589023 -514.823050776 -514.823050776 Force two-norm initial, final = 0.827443 4.29292e-05 Force max component initial, final = 0.746821 2.87616e-05 Final line search alpha, max atom move = 1 2.87616e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70156 | 0.70156 | 0.70156 | 0.0 | 80.47 Neigh | 0.057206 | 0.057206 | 0.057206 | 0.0 | 6.56 Comm | 0.023118 | 0.023118 | 0.023118 | 0.0 | 2.65 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.08 Other | | 0.08911 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097038 -514.6728 -514.6728 296.86654 -169.83822 107.70521 952.73264 -514.6728 0 1097100 -514.67724 -514.67724 -21.38412 -83.339705 41.873977 -22.686634 -514.67724 0 1097200 -514.67736 -514.67736 5.8287198 15.48763 8.8666742 -6.8681446 -514.67736 0 1097300 -514.67737 -514.67737 1.5264208 -0.10180112 -0.45601178 5.1370754 -514.67737 0 1097400 -514.67737 -514.67737 -0.49434902 -0.25880952 -0.48077262 -0.74346492 -514.67737 0 1097500 -514.67737 -514.67737 0.0044839706 0.0090069132 -0.0009892818 0.0054342805 -514.67737 0 1097600 -514.67737 -514.67737 -8.8477695e-06 -1.0184798e-05 -8.0362781e-06 -8.3222325e-06 -514.67737 0 1097686 -514.67737 -514.67737 -6.3285945e-09 -9.9398329e-08 1.6457493e-07 -8.4162382e-08 -514.67737 0 Loop time of 0.885042 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.672799614 -514.677367533 -514.677367533 Force two-norm initial, final = 0.812767 2.46852e-10 Force max component initial, final = 0.753569 1.30223e-10 Final line search alpha, max atom move = 1 1.30223e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72794 | 0.72794 | 0.72794 | 0.0 | 82.25 Neigh | 0.054421 | 0.054421 | 0.054421 | 0.0 | 6.15 Comm | 0.026981 | 0.026981 | 0.026981 | 0.0 | 3.05 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.08 Other | | 0.07482 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097686 -514.551 -514.551 307.45262 -65.280881 93.208978 894.42977 -514.551 0 1097700 -514.554 -514.554 -77.293622 -9.0577137 -179.47358 -43.349571 -514.554 0 1097800 -514.55505 -514.55505 21.371048 9.8408723 4.7956983 49.476573 -514.55505 0 1097900 -514.55507 -514.55507 -0.21394723 -0.64524261 0.69019602 -0.68679511 -514.55507 0 1098000 -514.55507 -514.55507 -0.057866468 -0.0043646557 -0.27104913 0.10181438 -514.55507 0 1098100 -514.55507 -514.55507 -0.0054953488 0.10050042 -0.041511073 -0.075475389 -514.55507 0 1098200 -514.55507 -514.55507 -0.00043441998 -0.00033827357 -0.00074014591 -0.00022484046 -514.55507 0 1098300 -514.55507 -514.55507 -1.4796045e-06 -3.5200053e-06 -1.5713339e-06 6.5252571e-07 -514.55507 0 1098400 -514.55507 -514.55507 -1.7433609e-08 2.7971498e-07 -1.9997932e-07 -1.3203649e-07 -514.55507 0 1098483 -514.55507 -514.55507 -1.7834682e-09 8.7375022e-09 -2.2993753e-08 8.9058466e-09 -514.55507 0 Loop time of 1.25081 on 1 procs for 797 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.55099613 -514.555074745 -514.555074745 Force two-norm initial, final = 0.750824 2.88477e-11 Force max component initial, final = 0.707766 1.82033e-11 Final line search alpha, max atom move = 1 1.82033e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0503 | 1.0503 | 1.0503 | 0.0 | 83.97 Neigh | 0.05283 | 0.05283 | 0.05283 | 0.0 | 4.22 Comm | 0.046145 | 0.046145 | 0.046145 | 0.0 | 3.69 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.07 Other | | 0.1004 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24796 ave 24796 max 24796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24796 Ave neighs/atom = 213.759 Neighbor list builds = 81 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098483 -514.45758 -514.45758 285.62368 12.891324 72.158173 771.82154 -514.45758 0 1098500 -514.45993 -514.45993 -409.15599 -580.83658 -249.72672 -396.90468 -514.45993 0 1098600 -514.46065 -514.46065 -1.0321895 -35.256048 5.7650711 26.394408 -514.46065 0 1098700 -514.46065 -514.46065 -1.2977105 -1.7054385 -1.5486506 -0.63904227 -514.46065 0 1098800 -514.46065 -514.46065 -1.1787413 -1.5687301 -0.99172006 -0.97577367 -514.46065 0 1098900 -514.46065 -514.46065 -1.12453 -1.8819789 -1.081187 -0.41042413 -514.46065 0 1099000 -514.46065 -514.46065 -0.041278983 0.034976047 -0.064349758 -0.094463236 -514.46065 0 1099100 -514.46065 -514.46065 -0.0029709928 -0.0045232839 -0.0026910976 -0.0016985968 -514.46065 0 1099200 -514.46065 -514.46065 0.0013917086 0.0016914333 0.0011433883 0.0013403041 -514.46065 0 1099300 -514.46065 -514.46065 -9.6607002e-09 -3.7051273e-07 -3.2502518e-07 6.6655581e-07 -514.46065 0 1099353 -514.46065 -514.46065 -2.6079691e-08 -1.5039766e-08 -1.9904718e-08 -4.329459e-08 -514.46065 0 Loop time of 1.11411 on 1 procs for 870 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.457581607 -514.460648791 -514.460648791 Force two-norm initial, final = 0.643513 4.28316e-11 Force max component initial, final = 0.611032 3.42762e-11 Final line search alpha, max atom move = 1 3.42762e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95647 | 0.95647 | 0.95647 | 0.0 | 85.85 Neigh | 0.042309 | 0.042309 | 0.042309 | 0.0 | 3.80 Comm | 0.029664 | 0.029664 | 0.029664 | 0.0 | 2.66 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.07 Other | | 0.08468 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24792 ave 24792 max 24792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24792 Ave neighs/atom = 213.724 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099353 -514.39405 -514.39405 228.84017 45.188895 48.602238 592.72939 -514.39405 0 1099400 -514.39569 -514.39569 -106.05663 -81.141954 -209.09819 -27.929747 -514.39569 0 1099500 -514.39584 -514.39584 14.225196 29.448264 9.5710121 3.6563124 -514.39584 0 1099600 -514.39584 -514.39584 4.8938987 6.4995609 6.6222973 1.5598381 -514.39584 0 1099700 -514.39584 -514.39584 0.79716179 1.0677445 0.061124874 1.262616 -514.39584 0 1099800 -514.39584 -514.39584 0.79434349 1.3981283 0.42853375 0.55636846 -514.39584 0 1099900 -514.39584 -514.39584 0.55770349 0.79822867 0.29329046 0.58159134 -514.39584 0 1100000 -514.39584 -514.39584 0.32703861 0.47608498 0.23076934 0.2742615 -514.39584 0 1100100 -514.39584 -514.39584 -0.096050002 0.17284557 0.11384898 -0.57484457 -514.39584 0 1100200 -514.39584 -514.39584 -0.00090030491 -0.0034327291 -0.0022933199 0.0030251343 -514.39584 0 1100300 -514.39584 -514.39584 -2.3360226e-05 -0.00024701746 2.1976236e-05 0.00015496054 -514.39584 0 1100400 -514.39584 -514.39584 -6.4583758e-06 -2.5388409e-05 3.1334401e-06 2.8798412e-06 -514.39584 0 1100478 -514.39584 -514.39584 3.7046436e-08 -1.0555015e-06 1.0075042e-06 1.5913669e-07 -514.39584 0 Loop time of 1.41909 on 1 procs for 1125 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 = -514.394049332 -514.395842804 -514.395842804 Force two-norm initial, final = 0.492962 1.1787e-09 Force max component initial, final = 0.469457 8.36248e-10 Final line search alpha, max atom move = 1 8.36248e-10 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2244 | 1.2244 | 1.2244 | 0.0 | 86.28 Neigh | 0.041029 | 0.041029 | 0.041029 | 0.0 | 2.89 Comm | 0.039033 | 0.039033 | 0.039033 | 0.0 | 2.75 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.02 Modify | 0.0012617 | 0.0012617 | 0.0012617 | 0.0 | 0.09 Other | | 0.113 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24784 ave 24784 max 24784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24784 Ave neighs/atom = 213.655 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100478 -514.36011 -514.36011 148.23994 44.266523 25.615893 374.83739 -514.36011 0 1100500 -514.36064 -514.36064 37.474412 -53.09456 95.554499 69.963297 -514.36064 0 1100600 -514.36079 -514.36079 0.40948055 0.55794768 0.29159262 0.37890135 -514.36079 0 1100700 -514.36079 -514.36079 0.11525792 1.0287204 -0.34962239 -0.33332425 -514.36079 0 1100800 -514.36079 -514.36079 0.022590898 0.034282949 0.016330328 0.017159418 -514.36079 0 1100900 -514.36079 -514.36079 0.01829939 0.022527381 0.025568964 0.0068018242 -514.36079 0 1101000 -514.36079 -514.36079 -4.135371e-08 9.752735e-07 -1.346555e-06 2.4722032e-07 -514.36079 0 1101100 -514.36079 -514.36079 -9.8754554e-08 -1.2023497e-07 -6.7747258e-08 -1.0828144e-07 -514.36079 0 1101164 -514.36079 -514.36079 1.4649057e-08 -2.9246733e-09 2.8419074e-08 1.8452772e-08 -514.36079 0 Loop time of 0.916878 on 1 procs for 686 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.360114277 -514.360790336 -514.360790336 Force two-norm initial, final = 0.310641 2.858e-11 Force max component initial, final = 0.296988 2.25222e-11 Final line search alpha, max atom move = 1 2.25222e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7978 | 0.7978 | 0.7978 | 0.0 | 87.01 Neigh | 0.026009 | 0.026009 | 0.026009 | 0.0 | 2.84 Comm | 0.023832 | 0.023832 | 0.023832 | 0.0 | 2.60 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.07 Other | | 0.06839 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24763 ave 24763 max 24763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24763 Ave neighs/atom = 213.474 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 : 1101164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101164 -514.35501 -514.35501 54.651631 23.286368 4.2589105 136.40962 -514.35501 0 1101200 -514.35507 -514.35507 -18.1623 -95.511981 23.524408 17.500674 -514.35507 0 1101300 -514.35508 -514.35508 -2.6541145 1.3709787 -6.6807519 -2.6525704 -514.35508 0 1101400 -514.35508 -514.35508 0.40095758 -1.5220811 -2.396527 5.1214808 -514.35508 0 1101500 -514.35508 -514.35508 -0.068036603 3.1635902 -3.247444 -0.12025603 -514.35508 0 1101600 -514.35508 -514.35508 -0.23590211 -0.2578524 -0.27310079 -0.17675315 -514.35508 0 1101700 -514.35508 -514.35508 -0.0039443828 -0.00065962879 -0.0009122888 -0.010261231 -514.35508 0 1101800 -514.35508 -514.35508 -9.3853451e-06 -3.7210669e-05 4.26246e-05 -3.3569967e-05 -514.35508 0 1101900 -514.35508 -514.35508 4.6262322e-08 1.6117026e-06 -1.7237605e-06 2.5084487e-07 -514.35508 0 1102000 -514.35508 -514.35508 5.4291937e-10 -1.1694016e-08 2.4852158e-08 -1.1529384e-08 -514.35508 0 1102100 -514.35508 -514.35508 -6.9352927e-09 -1.2252889e-08 -2.8433255e-09 -5.709664e-09 -514.35508 0 1102106 -514.35508 -514.35508 -2.0434855e-08 -5.7603894e-08 2.3017709e-10 -3.9308494e-09 -514.35508 0 Loop time of 1.19352 on 1 procs for 942 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.355006891 -514.355084292 -514.355084292 Force two-norm initial, final = 0.112414 4.65728e-11 Force max component initial, final = 0.108104 4.56534e-11 Final line search alpha, max atom move = 1 4.56534e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0468 | 1.0468 | 1.0468 | 0.0 | 87.70 Neigh | 0.013956 | 0.013956 | 0.013956 | 0.0 | 1.17 Comm | 0.030981 | 0.030981 | 0.030981 | 0.0 | 2.60 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.08 Other | | 0.1006 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24751 ave 24751 max 24751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24751 Ave neighs/atom = 213.371 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 : 1102106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102106 -514.37812 -514.37812 -44.066357 -8.3863685 -16.701711 -107.11099 -514.37812 0 1102200 -514.37829 -514.37829 -2.9496696 -4.5383785 4.7535093 -9.0641395 -514.37829 0 1102300 -514.3783 -514.3783 0.5738414 -0.84820327 0.58933986 1.9803876 -514.3783 0 1102400 -514.3783 -514.3783 0.2159806 0.52522021 -0.39060377 0.51332536 -514.3783 0 1102500 -514.3783 -514.3783 -0.14507819 -0.20050939 -0.13717442 -0.097550743 -514.3783 0 1102600 -514.3783 -514.3783 -0.01064621 -0.01080043 -0.013218272 -0.0079199292 -514.3783 0 1102700 -514.3783 -514.3783 -9.0968775e-06 -1.0724149e-05 -4.8348901e-05 3.1782418e-05 -514.3783 0 1102800 -514.3783 -514.3783 -6.309251e-06 -8.6781199e-05 -6.3685737e-05 0.00013153918 -514.3783 0 1102900 -514.3783 -514.3783 2.1135045e-07 3.328177e-07 3.8302897e-07 -8.1795324e-08 -514.3783 0 1102993 -514.3783 -514.3783 -1.1243659e-08 1.9552296e-09 -3.9005786e-09 -3.1785628e-08 -514.3783 0 Loop time of 1.87547 on 1 procs for 887 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.378123396 -514.378298098 -514.378298098 Force two-norm initial, final = 0.100512 2.58482e-11 Force max component initial, final = 0.0848908 2.51912e-11 Final line search alpha, max atom move = 1 2.51912e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6299 | 1.6299 | 1.6299 | 0.0 | 86.91 Neigh | 0.024391 | 0.024391 | 0.024391 | 0.0 | 1.30 Comm | 0.043557 | 0.043557 | 0.043557 | 0.0 | 2.32 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.06 Other | | 0.1763 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24739 ave 24739 max 24739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24739 Ave neighs/atom = 213.267 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 : 1102993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102993 -514.42924 -514.42924 -139.72724 -35.902669 -37.801805 -345.47724 -514.42924 0 1103000 -514.42976 -514.42976 -30.830035 -59.556368 -58.160806 25.227068 -514.42976 0 1103100 -514.43017 -514.43017 -10.094716 -0.62428903 -11.158339 -18.501521 -514.43017 0 1103200 -514.43018 -514.43018 0.10812401 1.3684977 1.3561054 -2.4002311 -514.43018 0 1103253 -514.43018 -514.43018 0.01063976 -0.01668344 -0.021458438 0.070061157 -514.43018 0 Loop time of 0.455727 on 1 procs for 260 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.4292447 -514.430177785 -514.430177785 Force two-norm initial, final = 0.298397 0.000127685 Force max component initial, final = 0.273783 5.552e-05 Final line search alpha, max atom move = 1 5.552e-05 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3482 | 0.3482 | 0.3482 | 0.0 | 76.40 Neigh | 0.045436 | 0.045436 | 0.045436 | 0.0 | 9.97 Comm | 0.012074 | 0.012074 | 0.012074 | 0.0 | 2.65 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.07 Other | | 0.04964 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24723 ave 24723 max 24723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24723 Ave neighs/atom = 213.129 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103253 -514.50848 -514.50848 -226.46527 -47.309923 -60.257248 -571.82865 -514.50848 0 1103300 -514.51047 -514.51047 27.322603 94.040925 -78.197808 66.124691 -514.51047 0 1103400 -514.51063 -514.51063 2.4173997 11.41655 -4.958188 0.79383761 -514.51063 0 1103500 -514.51063 -514.51063 3.0359731 1.764909 2.6932662 4.649744 -514.51063 0 1103600 -514.51063 -514.51063 -0.29575763 -1.2033453 -0.038224036 0.35429644 -514.51063 0 1103700 -514.51063 -514.51063 0.0051174439 0.00055709514 0.035892928 -0.021097692 -514.51063 0 1103747 -514.51063 -514.51063 0.030829861 0.081909105 0.074535611 -0.063955133 -514.51063 0 Loop time of 0.768357 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.508479206 -514.510632339 -514.510632339 Force two-norm initial, final = 0.486673 0.000101655 Force max component initial, final = 0.453053 6.4875e-05 Final line search alpha, max atom move = 1 6.4875e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61444 | 0.61444 | 0.61444 | 0.0 | 79.97 Neigh | 0.064086 | 0.064086 | 0.064086 | 0.0 | 8.34 Comm | 0.024298 | 0.024298 | 0.024298 | 0.0 | 3.16 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.09 Other | | 0.06472 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24731 ave 24731 max 24731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24731 Ave neighs/atom = 213.198 Neighbor list builds = 93 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103747 -514.61561 -514.61561 -289.63201 -18.903846 -81.47488 -768.51731 -514.61561 0 1103800 -514.61878 -514.61878 13.593037 70.273581 -29.667288 0.17281831 -514.61878 0 1103900 -514.61908 -514.61908 1.603662 1.553362 2.6053372 0.65228681 -514.61908 0 1104000 -514.61908 -514.61908 -0.95661365 1.2393378 -0.26725559 -3.8419232 -514.61908 0 1104100 -514.61908 -514.61908 0.52112765 4.4624871 0.7411202 -3.6402243 -514.61908 0 1104200 -514.61908 -514.61908 0.021937379 -0.015174113 -0.0345615 0.11554775 -514.61908 0 1104300 -514.61908 -514.61908 0.0021558018 0.0026215078 0.0019126854 0.0019332122 -514.61908 0 Loop time of 0.985685 on 1 procs for 553 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.615606067 -514.619081379 -514.619081379 Force two-norm initial, final = 0.648625 3.01494e-06 Force max component initial, final = 0.608669 2.07538e-06 Final line search alpha, max atom move = 1 2.07538e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82088 | 0.82088 | 0.82088 | 0.0 | 83.28 Neigh | 0.060804 | 0.060804 | 0.060804 | 0.0 | 6.17 Comm | 0.027223 | 0.027223 | 0.027223 | 0.0 | 2.76 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.08 Other | | 0.07588 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24759 ave 24759 max 24759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24759 Ave neighs/atom = 213.44 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104300 -514.74869 -514.74869 -324.01329 45.974018 -99.712798 -918.30109 -514.74869 0 1104400 -514.75309 -514.75309 -2.4013241 -44.791341 3.5334551 34.053914 -514.75309 0 1104500 -514.75319 -514.75319 -37.702081 -57.785408 -36.803504 -18.517333 -514.75319 0 1104600 -514.7532 -514.7532 -3.7952138 -4.9667989 -2.1962194 -4.2226232 -514.7532 0 1104700 -514.7532 -514.7532 -0.17305917 -0.30062068 -0.090863298 -0.12769352 -514.7532 0 1104800 -514.7532 -514.7532 -0.0013478216 -0.0010963288 -0.0013599266 -0.0015872093 -514.7532 0 1104900 -514.7532 -514.7532 -1.3328888e-05 -4.495884e-06 -2.9685802e-05 -5.8049786e-06 -514.7532 0 1105000 -514.7532 -514.7532 -5.4256194e-08 -6.5861835e-08 -3.2444112e-08 -6.4462634e-08 -514.7532 0 1105100 -514.7532 -514.7532 2.8789209e-08 4.8669364e-08 8.0883681e-09 2.9609895e-08 -514.7532 0 1105101 -514.7532 -514.7532 -4.8755706e-09 2.3530893e-09 -1.4897652e-08 -2.0821488e-09 -514.7532 0 Loop time of 1.25714 on 1 procs for 801 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 = -514.748686345 -514.753202194 -514.753202194 Force two-norm initial, final = 0.773398 1.45633e-11 Force max component initial, final = 0.726981 1.17887e-11 Final line search alpha, max atom move = 1 1.17887e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0344 | 1.0344 | 1.0344 | 0.0 | 82.28 Neigh | 0.068633 | 0.068633 | 0.068633 | 0.0 | 5.46 Comm | 0.036351 | 0.036351 | 0.036351 | 0.0 | 2.89 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.08 Other | | 0.1165 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24775 ave 24775 max 24775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24775 Ave neighs/atom = 213.578 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105101 -514.90279 -514.90279 -327.87336 133.33911 -110.42917 -1006.53 -514.90279 0 1105200 -514.90777 -514.90777 0.52910254 0.32541166 -0.91896796 2.1808639 -514.90777 0 1105300 -514.90777 -514.90777 -0.10272035 -1.3795208 1.9940182 -0.92265843 -514.90777 0 1105400 -514.90777 -514.90777 -0.60685491 -0.70404225 -0.14470384 -0.97181863 -514.90777 0 1105500 -514.90777 -514.90777 0.01127846 0.013205877 0.0083014714 0.012328033 -514.90777 0 1105591 -514.90777 -514.90777 -1.4515377e-05 -0.00019057593 0.00020444496 -5.7415159e-05 -514.90777 0 Loop time of 0.768423 on 1 procs for 490 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 = -514.902789737 -514.90777462 -514.90777462 Force two-norm initial, final = 0.851816 3.45438e-07 Force max component initial, final = 0.796461 1.61712e-07 Final line search alpha, max atom move = 1 1.61712e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63869 | 0.63869 | 0.63869 | 0.0 | 83.12 Neigh | 0.043189 | 0.043189 | 0.043189 | 0.0 | 5.62 Comm | 0.022226 | 0.022226 | 0.022226 | 0.0 | 2.89 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.08 Other | | 0.06359 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24775 ave 24775 max 24775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24775 Ave neighs/atom = 213.578 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105591 -515.06957 -515.06957 -303.20536 225.21633 -109.70783 -1025.1246 -515.06957 0 1105600 -515.07283 -515.07283 218.95134 -250.52482 907.59637 -0.21751198 -515.07283 0 1105700 -515.07435 -515.07435 -37.978107 -57.860198 1.2222864 -57.296409 -515.07435 0 1105800 -515.07436 -515.07436 -1.0509277 -2.6527119 1.1862971 -1.6863684 -515.07436 0 1105900 -515.07436 -515.07436 -0.56046187 -0.47397977 -0.768131 -0.43927485 -515.07436 0 1106000 -515.07436 -515.07436 -0.0047529012 -0.0052782742 -0.0043156332 -0.0046647962 -515.07436 0 1106100 -515.07436 -515.07436 2.058637e-05 -2.345849e-06 1.43407e-05 4.976426e-05 -515.07436 0 1106200 -515.07436 -515.07436 -1.5003262e-08 1.700363e-07 -1.7602024e-07 -3.9025844e-08 -515.07436 0 1106257 -515.07436 -515.07436 -2.3368209e-08 -3.0729742e-08 -2.0803464e-08 -1.8571422e-08 -515.07436 0 Loop time of 1.24239 on 1 procs for 666 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.069566577 -515.074364759 -515.074364759 Force two-norm initial, final = 0.877948 3.42414e-11 Force max component initial, final = 0.810821 2.42928e-11 Final line search alpha, max atom move = 1 2.42928e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0506 | 1.0506 | 1.0506 | 0.0 | 84.56 Neigh | 0.047846 | 0.047846 | 0.047846 | 0.0 | 3.85 Comm | 0.042221 | 0.042221 | 0.042221 | 0.0 | 3.40 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.07 Other | | 0.1007 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24808 ave 24808 max 24808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24808 Ave neighs/atom = 213.862 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106257 -515.23791 -515.23791 -260.71958 296.20866 -96.975036 -981.39237 -515.23791 0 1106300 -515.24177 -515.24177 12.571633 13.240292 12.078448 12.396157 -515.24177 0 1106400 -515.24199 -515.24199 -9.5420456 -11.600175 2.504886 -19.530848 -515.24199 0 1106500 -515.24201 -515.24201 -16.677533 -26.11373 -6.6418296 -17.27704 -515.24201 0 1106600 -515.24201 -515.24201 0.096039426 0.29405744 0.33146528 -0.33740444 -515.24201 0 1106700 -515.24201 -515.24201 -0.0030344827 0.0027235469 -0.017529061 0.0057020662 -515.24201 0 1106800 -515.24201 -515.24201 -0.0042063274 -0.0079611191 -0.00089171438 -0.0037661487 -515.24201 0 1106900 -515.24201 -515.24201 -3.475078e-05 -0.00015708079 9.6851627e-05 -4.4023175e-05 -515.24201 0 1107000 -515.24201 -515.24201 1.5132304e-07 6.3957384e-06 -7.7248511e-06 1.7830818e-06 -515.24201 0 1107077 -515.24201 -515.24201 2.0967563e-08 1.1190241e-07 -3.4723985e-09 -4.5527327e-08 -515.24201 0 Loop time of 1.67403 on 1 procs for 820 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.237906955 -515.242010219 -515.242010219 Force two-norm initial, final = 0.854169 9.86715e-11 Force max component initial, final = 0.775937 8.84311e-11 Final line search alpha, max atom move = 1 8.84311e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4305 | 1.4305 | 1.4305 | 0.0 | 85.45 Neigh | 0.076407 | 0.076407 | 0.076407 | 0.0 | 4.56 Comm | 0.048054 | 0.048054 | 0.048054 | 0.0 | 2.87 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.05 Other | | 0.1179 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 146 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107077 -515.39544 -515.39544 -214.31087 319.94497 -76.494913 -886.38265 -515.39544 0 1107100 -515.39809 -515.39809 -147.28608 -212.80094 -76.313675 -152.74361 -515.39809 0 1107200 -515.39854 -515.39854 26.128676 -38.964669 108.57333 8.7773716 -515.39854 0 1107300 -515.39857 -515.39857 -0.23774357 -0.047896886 -1.1303121 0.46497828 -515.39857 0 1107400 -515.39857 -515.39857 -0.052296296 -0.025278048 -0.078290651 -0.053320188 -515.39857 0 1107500 -515.39857 -515.39857 -0.00019516898 -0.00018633686 -0.00042325805 2.4087963e-05 -515.39857 0 1107600 -515.39857 -515.39857 -5.0397811e-06 -4.8173526e-06 -5.5433385e-06 -4.7586524e-06 -515.39857 0 1107700 -515.39857 -515.39857 2.9711396e-08 2.9294535e-08 1.7544352e-08 4.2295299e-08 -515.39857 0 1107753 -515.39857 -515.39857 -5.4032812e-09 -4.3656296e-09 -9.748719e-10 -1.0869342e-08 -515.39857 0 Loop time of 1.05228 on 1 procs for 676 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.395444669 -515.398570664 -515.398570664 Force two-norm initial, final = 0.7819 1.30731e-11 Force max component initial, final = 0.700604 8.59248e-12 Final line search alpha, max atom move = 1 8.59248e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81023 | 0.81023 | 0.81023 | 0.0 | 77.00 Neigh | 0.13553 | 0.13553 | 0.13553 | 0.0 | 12.88 Comm | 0.04094 | 0.04094 | 0.04094 | 0.0 | 3.89 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.06 Other | | 0.06478 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 124 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107753 -515.5302 -515.5302 -172.03233 282.81525 -51.685179 -747.22706 -515.5302 0 1107800 -515.53215 -515.53215 -26.034946 -89.566851 123.81484 -112.35283 -515.53215 0 1107900 -515.53227 -515.53227 2.8165696 5.3749159 1.0360351 2.0387577 -515.53227 0 1108000 -515.53227 -515.53227 3.5813949 7.6525709 0.89951191 2.1921019 -515.53227 0 1108100 -515.53228 -515.53228 -0.013801385 -0.95418741 0.078810987 0.83397227 -515.53228 0 1108200 -515.53228 -515.53228 0.05925649 0.33461728 0.10463703 -0.26148484 -515.53228 0 1108300 -515.53228 -515.53228 -0.0015681407 -0.0013816514 -0.001551822 -0.0017709487 -515.53228 0 1108400 -515.53228 -515.53228 0.00013923227 9.8956279e-05 0.00010317052 0.00021557001 -515.53228 0 1108500 -515.53228 -515.53228 7.7026178e-07 9.8619298e-07 8.3321823e-07 4.9137413e-07 -515.53228 0 1108578 -515.53228 -515.53228 -1.212134e-08 -1.1987787e-08 -1.0559697e-08 -1.3816537e-08 -515.53228 0 Loop time of 1.12516 on 1 procs for 825 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.530203777 -515.532275768 -515.532275768 Force two-norm initial, final = 0.660488 3.00726e-11 Force max component initial, final = 0.590477 1.09197e-11 Final line search alpha, max atom move = 1 1.09197e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93831 | 0.93831 | 0.93831 | 0.0 | 83.39 Neigh | 0.05663 | 0.05663 | 0.05663 | 0.0 | 5.03 Comm | 0.028618 | 0.028618 | 0.028618 | 0.0 | 2.54 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.08 Other | | 0.1006 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108578 -515.63194 -515.63194 -134.14147 190.31181 -21.03463 -571.70158 -515.63194 0 1108600 -515.6329 -515.6329 24.137115 28.681941 53.612162 -9.882757 -515.6329 0 1108700 -515.63306 -515.63306 3.0523467 8.02331 4.6067839 -3.4730538 -515.63306 0 1108800 -515.63306 -515.63306 -0.40956872 -2.6933853 0.75314423 0.71153493 -515.63306 0 1108900 -515.63306 -515.63306 0.7939981 0.81244954 1.3963127 0.17323202 -515.63306 0 1109000 -515.63306 -515.63306 -0.29999659 -0.25294979 -0.31187824 -0.33516176 -515.63306 0 1109100 -515.63307 -515.63307 -0.036239132 -0.1422796 -0.081345944 0.11490815 -515.63307 0 1109200 -515.63307 -515.63307 -0.0084491267 0.010836854 -0.012026756 -0.024157479 -515.63307 0 1109300 -515.63307 -515.63307 0.00011580513 -0.005239982 0.010015592 -0.0044281945 -515.63307 0 1109302 -515.63307 -515.63307 0.014071274 0.046114085 0.011247873 -0.015148135 -515.63307 0 Loop time of 0.897003 on 1 procs for 724 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 = -515.631943505 -515.633065008 -515.633065008 Force two-norm initial, final = 0.496517 3.98154e-05 Force max component initial, final = 0.451696 3.64247e-05 Final line search alpha, max atom move = 1 3.64247e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75443 | 0.75443 | 0.75443 | 0.0 | 84.11 Neigh | 0.045393 | 0.045393 | 0.045393 | 0.0 | 5.06 Comm | 0.025866 | 0.025866 | 0.025866 | 0.0 | 2.88 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.03 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.08 Other | | 0.07041 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24871 ave 24871 max 24871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24871 Ave neighs/atom = 214.405 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109302 -515.69327 -515.69327 -99.987123 56.514831 15.139731 -371.61593 -515.69327 0 1109400 -515.69369 -515.69369 -3.0450766 -11.702036 1.2477296 1.319076 -515.69369 0 1109500 -515.69369 -515.69369 0.37386575 0.51040041 0.43845338 0.17274345 -515.69369 0 1109600 -515.69369 -515.69369 0.0048048953 -0.0026775951 0.0056177417 0.011474539 -515.69369 0 1109700 -515.69369 -515.69369 -2.4379381e-05 -0.00036153189 0.00034605113 -5.7657378e-05 -515.69369 0 1109782 -515.69369 -515.69369 2.8946228e-08 1.4874878e-11 5.6445576e-08 3.0378234e-08 -515.69369 0 Loop time of 0.651608 on 1 procs for 480 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.693270443 -515.693694002 -515.693694002 Force two-norm initial, final = 0.309052 5.99632e-11 Force max component initial, final = 0.293575 4.45882e-11 Final line search alpha, max atom move = 1 4.45882e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57824 | 0.57824 | 0.57824 | 0.0 | 88.74 Neigh | 0.010824 | 0.010824 | 0.010824 | 0.0 | 1.66 Comm | 0.016156 | 0.016156 | 0.016156 | 0.0 | 2.48 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.07 Other | | 0.04583 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 1109782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109782 -515.71045 -515.71045 -68.517719 -98.643889 54.607577 -161.51684 -515.71045 0 1109800 -515.7105 -515.7105 -12.608101 -14.793491 -41.289238 18.258427 -515.7105 0 1109900 -515.71052 -515.71052 2.6842149 1.0602117 7.2160561 -0.22362297 -515.71052 0 1110000 -515.71052 -515.71052 2.703951 4.5353508 1.9040765 1.6724256 -515.71052 0 1110100 -515.71052 -515.71052 0.22082186 0.75419055 -0.22692777 0.13520281 -515.71052 0 1110200 -515.71052 -515.71052 -0.046664347 -0.0088711833 0.22531659 -0.35643845 -515.71052 0 1110272 -515.71052 -515.71052 -0.0036853836 -0.0076131301 -0.010776906 0.0073338849 -515.71052 0 Loop time of 0.64873 on 1 procs for 490 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.710452373 -515.710518977 -515.710518977 Force two-norm initial, final = 0.158474 1.2152e-05 Force max component initial, final = 0.127587 8.51233e-06 Final line search alpha, max atom move = 1 8.51233e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56817 | 0.56817 | 0.56817 | 0.0 | 87.58 Neigh | 0.0077899 | 0.0077899 | 0.0077899 | 0.0 | 1.20 Comm | 0.015159 | 0.015159 | 0.015159 | 0.0 | 2.34 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.07 Other | | 0.05705 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24904 ave 24904 max 24904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24904 Ave neighs/atom = 214.69 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110272 -515.68377 -515.68377 -37.492125 -251.2326 94.642461 44.113764 -515.68377 0 1110300 -515.68383 -515.68383 -4.3317423 -6.4272805 -2.3547685 -4.2131779 -515.68383 0 1110400 -515.68384 -515.68384 0.18343204 -0.10842974 0.21540664 0.44331923 -515.68384 0 1110500 -515.68384 -515.68384 0.049956018 0.12124893 0.026412778 0.0022063432 -515.68384 0 1110597 -515.68384 -515.68384 -0.056537957 -0.023478971 -0.10104438 -0.045090517 -515.68384 0 Loop time of 0.370276 on 1 procs for 325 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 = -515.683774107 -515.683836564 -515.683836564 Force two-norm initial, final = 0.218054 9.13762e-05 Force max component initial, final = 0.198448 7.98079e-05 Final line search alpha, max atom move = 1 7.98079e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32564 | 0.32564 | 0.32564 | 0.0 | 87.95 Neigh | 0.0039656 | 0.0039656 | 0.0039656 | 0.0 | 1.07 Comm | 0.0099428 | 0.0099428 | 0.0099428 | 0.0 | 2.69 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.07 Other | | 0.0304 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24888 ave 24888 max 24888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24888 Ave neighs/atom = 214.552 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 : 1110597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110597 -515.61742 -515.61742 -2.8420771 -376.29882 133.34138 234.43121 -515.61742 0 1110600 -515.61751 -515.61751 253.01855 322.9838 -20.231582 456.30344 -515.61751 0 1110700 -515.61777 -515.61777 0.56419366 1.7184893 -0.80282235 0.77691407 -515.61777 0 1110800 -515.61777 -515.61777 -0.0031234263 0.022650498 0.052558538 -0.084579315 -515.61777 0 1110900 -515.61777 -515.61777 -4.6037094e-05 -6.1666203e-05 -6.3235053e-05 -1.3210027e-05 -515.61777 0 1111000 -515.61777 -515.61777 1.6194516e-06 1.5732431e-06 1.646018e-06 1.6390937e-06 -515.61777 0 1111042 -515.61777 -515.61777 -7.9604835e-09 -3.7909081e-08 -5.2571253e-08 6.6598884e-08 -515.61777 0 Loop time of 0.536922 on 1 procs for 445 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 = -515.617415109 -515.617769315 -515.617769315 Force two-norm initial, final = 0.375952 8.58321e-11 Force max component initial, final = 0.297233 5.26009e-11 Final line search alpha, max atom move = 1 5.26009e-11 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46144 | 0.46144 | 0.46144 | 0.0 | 85.94 Neigh | 0.014916 | 0.014916 | 0.014916 | 0.0 | 2.78 Comm | 0.015149 | 0.015149 | 0.015149 | 0.0 | 2.82 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.08 Other | | 0.04485 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24884 ave 24884 max 24884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24884 Ave neighs/atom = 214.517 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 : 1111042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111042 -515.5189 -515.5189 37.973177 -454.7862 167.55322 401.15252 -515.5189 0 1111100 -515.51973 -515.51973 -3.8833608 -4.7336839 -5.5859929 -1.3304055 -515.51973 0 1111200 -515.51974 -515.51974 0.43723132 0.48933077 1.19826 -0.37589683 -515.51974 0 1111300 -515.51974 -515.51974 -0.19272373 -0.98114192 -0.20487692 0.60784764 -515.51974 0 1111400 -515.51974 -515.51974 -0.019380834 0.0031930945 0.0006801366 -0.062015734 -515.51974 0 1111500 -515.51974 -515.51974 -0.00010999293 -0.00010218605 -0.00011020646 -0.00011758627 -515.51974 0 1111549 -515.51974 -515.51974 4.2426691e-06 3.9509997e-06 4.4092375e-06 4.3677702e-06 -515.51974 0 Loop time of 0.717589 on 1 procs for 507 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.518903362 -515.519742639 -515.519742639 Force two-norm initial, final = 0.514225 5.82595e-09 Force max component initial, final = 0.359236 3.48267e-09 Final line search alpha, max atom move = 1 3.48267e-09 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58123 | 0.58123 | 0.58123 | 0.0 | 81.00 Neigh | 0.039283 | 0.039283 | 0.039283 | 0.0 | 5.47 Comm | 0.017968 | 0.017968 | 0.017968 | 0.0 | 2.50 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.08 Other | | 0.07841 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 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 : 1111549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111549 -515.39815 -515.39815 82.396149 -480.27022 189.90026 537.55841 -515.39815 0 1111600 -515.3995 -515.3995 -2.4408342 2.5160397 -8.0693586 -1.7691835 -515.3995 0 1111700 -515.39954 -515.39954 0.45664816 1.1445729 0.7167101 -0.49133851 -515.39954 0 1111800 -515.39954 -515.39954 0.058921267 -0.00055255261 0.080179893 0.097136461 -515.39954 0 1111900 -515.39954 -515.39954 0.016195633 -0.0058147073 0.0095903223 0.044811283 -515.39954 0 1111933 -515.39954 -515.39954 0.0037807774 0.0043517365 0.0047490106 0.0022415851 -515.39954 0 Loop time of 0.788326 on 1 procs for 384 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.398150996 -515.39954023 -515.39954023 Force two-norm initial, final = 0.61209 8.66003e-06 Force max component initial, final = 0.424642 3.75143e-06 Final line search alpha, max atom move = 1 3.75143e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67246 | 0.67246 | 0.67246 | 0.0 | 85.30 Neigh | 0.016696 | 0.016696 | 0.016696 | 0.0 | 2.12 Comm | 0.025213 | 0.025213 | 0.025213 | 0.0 | 3.20 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.05 Other | | 0.07347 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24870 ave 24870 max 24870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24870 Ave neighs/atom = 214.397 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111933 -515.2663 -515.2663 130.55444 -449.85992 198.46846 643.05477 -515.2663 0 1112000 -515.26817 -515.26817 -10.489213 -12.994171 -7.87349 -10.599978 -515.26817 0 1112100 -515.26819 -515.26819 -0.62994132 -1.66362 -0.19795014 -0.028253831 -515.26819 0 1112200 -515.26819 -515.26819 -0.51167382 -0.050581097 -1.0946787 -0.38976167 -515.26819 0 1112300 -515.26819 -515.26819 0.0072960053 -0.15618887 0.16485096 0.013225929 -515.26819 0 1112400 -515.26819 -515.26819 0.0041253589 0.0038192164 0.0043286812 0.004228179 -515.26819 0 1112427 -515.26819 -515.26819 -4.0096182e-06 1.9083027e-05 4.6394026e-06 -3.5751284e-05 -515.26819 0 Loop time of 1.28922 on 1 procs for 494 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.266301673 -515.268189807 -515.268189807 Force two-norm initial, final = 0.667144 1.62937e-07 Force max component initial, final = 0.508032 3.55084e-08 Final line search alpha, max atom move = 1 3.55084e-08 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1292 | 1.1292 | 1.1292 | 0.0 | 87.59 Neigh | 0.044626 | 0.044626 | 0.044626 | 0.0 | 3.46 Comm | 0.018482 | 0.018482 | 0.018482 | 0.0 | 1.43 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.05 Other | | 0.0962 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24870 ave 24870 max 24870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24870 Ave neighs/atom = 214.397 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112427 -515.13464 -515.13464 179.16587 -369.98538 193.52413 713.95888 -515.13464 0 1112500 -515.13681 -515.13681 5.6714639 35.938069 5.5491065 -24.472784 -515.13681 0 1112600 -515.13687 -515.13687 0.64986863 -1.6982795 5.648806 -2.0009206 -515.13687 0 1112700 -515.13687 -515.13687 -0.0081902899 0.21810275 -0.042258621 -0.200415 -515.13687 0 1112730 -515.13687 -515.13687 0.0046028503 -0.019243624 -0.01650476 0.049556935 -515.13687 0 Loop time of 0.588883 on 1 procs for 303 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.134641235 -515.136869175 -515.136869175 Force two-norm initial, final = 0.683345 8.80997e-05 Force max component initial, final = 0.564136 3.9154e-05 Final line search alpha, max atom move = 1 3.9154e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45245 | 0.45245 | 0.45245 | 0.0 | 76.83 Neigh | 0.07985 | 0.07985 | 0.07985 | 0.0 | 13.56 Comm | 0.013389 | 0.013389 | 0.013389 | 0.0 | 2.27 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.06 Other | | 0.0428 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24842 ave 24842 max 24842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24842 Ave neighs/atom = 214.155 Neighbor list builds = 91 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112730 -515.01341 -515.01341 217.3558 -260.45819 175.29139 737.2342 -515.01341 0 1112800 -515.01566 -515.01566 -25.114615 -1.7959957 -31.791796 -41.756052 -515.01566 0 1112900 -515.0157 -515.0157 -1.75404 -0.73811877 -2.6285236 -1.8954776 -515.0157 0 1113000 -515.0157 -515.0157 -0.063635914 0.031490558 0.087626436 -0.31002474 -515.0157 0 1113100 -515.0157 -515.0157 -0.016980835 0.0048849686 -0.030314662 -0.025512811 -515.0157 0 1113195 -515.0157 -515.0157 1.6251903e-06 -1.3084164e-06 1.2574723e-05 -6.3907352e-06 -515.0157 0 Loop time of 0.71872 on 1 procs for 465 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.013411462 -515.015703622 -515.015703622 Force two-norm initial, final = 0.662594 1.19362e-08 Force max component initial, final = 0.58265 9.94014e-09 Final line search alpha, max atom move = 1 9.94014e-09 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59981 | 0.59981 | 0.59981 | 0.0 | 83.46 Neigh | 0.039252 | 0.039252 | 0.039252 | 0.0 | 5.46 Comm | 0.033018 | 0.033018 | 0.033018 | 0.0 | 4.59 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.06 Other | | 0.04613 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24821 ave 24821 max 24821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24821 Ave neighs/atom = 213.974 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113195 -514.91069 -514.91069 233.99828 -148.20182 146.27267 703.924 -514.91069 0 1113200 -514.91185 -514.91185 -293.62128 -271.20586 -234.35943 -375.29856 -514.91185 0 1113300 -514.91271 -514.91271 2.4733674 7.2458057 -3.4692001 3.6434967 -514.91271 0 1113400 -514.91271 -514.91271 0.60197694 -0.40139401 2.378593 -0.17126818 -514.91271 0 1113500 -514.91272 -514.91272 0.060434893 -0.042742071 0.1071604 0.11688635 -514.91272 0 1113600 -514.91272 -514.91272 0.0015761812 -0.012872632 -0.00067435319 0.018275529 -514.91272 0 1113700 -514.91272 -514.91272 5.0955968e-05 6.319844e-05 -0.0001769319 0.00026660136 -514.91272 0 1113800 -514.91272 -514.91272 5.5150771e-07 3.1548117e-07 8.2722705e-07 5.1181492e-07 -514.91272 0 1113865 -514.91272 -514.91272 -2.9371923e-09 1.0578035e-08 1.237469e-08 -3.1764303e-08 -514.91272 0 Loop time of 1.2822 on 1 procs for 670 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.910689976 -514.912715442 -514.912715442 Force two-norm initial, final = 0.606272 2.99297e-11 Force max component initial, final = 0.556466 2.51095e-11 Final line search alpha, max atom move = 1 2.51095e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1282 | 1.1282 | 1.1282 | 0.0 | 87.99 Neigh | 0.034808 | 0.034808 | 0.034808 | 0.0 | 2.71 Comm | 0.024741 | 0.024741 | 0.024741 | 0.0 | 1.93 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.0026996 | 0.0026996 | 0.0026996 | 0.0 | 0.21 Other | | 0.09157 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113865 -514.83197 -514.83197 219.2169 -66.253585 110.01846 613.88582 -514.83197 0 1113900 -514.83323 -514.83323 -22.382259 12.374484 -47.105236 -32.416026 -514.83323 0 1114000 -514.83344 -514.83344 -1.6376006 -1.8682031 -0.87075321 -2.1738456 -514.83344 0 1114100 -514.83344 -514.83344 0.25393454 -0.79175635 0.39006782 1.1634922 -514.83344 0 1114200 -514.83344 -514.83344 0.046418769 0.13554155 -0.0014400336 0.0051547866 -514.83344 0 1114300 -514.83344 -514.83344 0.00058727335 -0.00039521507 0.0033673849 -0.0012103498 -514.83344 0 1114355 -514.83344 -514.83344 -0.0019164819 -0.0014071412 -0.0035426588 -0.00079964572 -514.83344 0 Loop time of 0.854583 on 1 procs for 490 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.831968592 -514.833439559 -514.833439559 Force two-norm initial, final = 0.515981 3.33308e-06 Force max component initial, final = 0.485422 2.80205e-06 Final line search alpha, max atom move = 1 2.80205e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66121 | 0.66121 | 0.66121 | 0.0 | 77.37 Neigh | 0.087078 | 0.087078 | 0.087078 | 0.0 | 10.19 Comm | 0.019869 | 0.019869 | 0.019869 | 0.0 | 2.32 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.07 Other | | 0.08571 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24804 ave 24804 max 24804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24804 Ave neighs/atom = 213.828 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114355 -514.78033 -514.78033 175.17086 -21.201851 70.869184 475.84524 -514.78033 0 1114400 -514.78109 -514.78109 -11.412771 -25.12517 -17.039995 7.9268525 -514.78109 0 1114500 -514.78113 -514.78113 -0.64853706 -10.358973 11.265006 -2.851644 -514.78113 0 1114600 -514.78113 -514.78113 -0.87301719 0.12251968 -2.6823853 -0.059185986 -514.78113 0 1114700 -514.78113 -514.78113 -0.77877369 -2.4933868 1.3825281 -1.2254624 -514.78113 0 1114800 -514.78113 -514.78113 -0.12706941 -0.11858913 -0.17193918 -0.090679928 -514.78113 0 1114900 -514.78113 -514.78113 0.020889711 0.015598712 0.046632938 0.00043748343 -514.78113 0 1114922 -514.78113 -514.78113 0.0031455568 -0.0017221714 0.031700869 -0.020542028 -514.78113 0 Loop time of 0.943889 on 1 procs for 567 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.780329766 -514.781134187 -514.781134187 Force two-norm initial, final = 0.393457 3.07034e-05 Force max component initial, final = 0.376365 2.5079e-05 Final line search alpha, max atom move = 1 2.5079e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80225 | 0.80225 | 0.80225 | 0.0 | 84.99 Neigh | 0.049744 | 0.049744 | 0.049744 | 0.0 | 5.27 Comm | 0.023857 | 0.023857 | 0.023857 | 0.0 | 2.53 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.08 Other | | 0.06716 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24807 ave 24807 max 24807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24807 Ave neighs/atom = 213.853 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114922 -514.75694 -514.75694 113.90074 2.6881361 33.062694 305.95138 -514.75694 0 1115000 -514.7572 -514.7572 -7.5535547 -7.2973595 -10.253416 -5.1098885 -514.7572 0 1115100 -514.7572 -514.7572 -1.4701507 0.53582729 -2.0799793 -2.8663002 -514.7572 0 1115200 -514.75721 -514.75721 -0.01053443 -0.079112187 0.016623111 0.030885785 -514.75721 0 1115300 -514.75721 -514.75721 0.0032155824 0.0033651729 0.0033435514 0.0029380228 -514.75721 0 1115374 -514.75721 -514.75721 3.8378757e-07 6.5663193e-06 -9.741822e-06 4.3268655e-06 -514.75721 0 Loop time of 1.10184 on 1 procs for 452 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.75693977 -514.757205103 -514.757205103 Force two-norm initial, final = 0.248488 1.05376e-08 Force max component initial, final = 0.242039 7.70788e-09 Final line search alpha, max atom move = 1 7.70788e-09 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93053 | 0.93053 | 0.93053 | 0.0 | 84.45 Neigh | 0.012356 | 0.012356 | 0.012356 | 0.0 | 1.12 Comm | 0.032467 | 0.032467 | 0.032467 | 0.0 | 2.95 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.05 Other | | 0.1259 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 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 : 1115374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115374 -514.76179 -514.76179 45.244285 19.573597 -1.8480889 118.00735 -514.76179 0 1115400 -514.76181 -514.76181 4.5919507 2.5974698 12.891809 -1.7134269 -514.76181 0 1115500 -514.76182 -514.76182 -0.0044121458 2.217053 -0.36815959 -1.8621298 -514.76182 0 1115600 -514.76182 -514.76182 -0.1296556 -0.63706733 -0.083732177 0.3318327 -514.76182 0 1115700 -514.76182 -514.76182 0.035243704 0.79549029 -0.55639025 -0.13336893 -514.76182 0 1115800 -514.76182 -514.76182 -0.00048610447 0.011033232 -0.0080500439 -0.0044415015 -514.76182 0 1115861 -514.76182 -514.76182 -0.00010353873 -0.0036008573 0.0037740076 -0.00048376649 -514.76182 0 Loop time of 0.926265 on 1 procs for 487 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.761787548 -514.761820212 -514.761820212 Force two-norm initial, final = 0.0968963 4.16225e-06 Force max component initial, final = 0.0933676 2.98614e-06 Final line search alpha, max atom move = 1 2.98614e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82087 | 0.82087 | 0.82087 | 0.0 | 88.62 Neigh | 0.004833 | 0.004833 | 0.004833 | 0.0 | 0.52 Comm | 0.030254 | 0.030254 | 0.030254 | 0.0 | 3.27 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.06 Other | | 0.0696 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24787 ave 24787 max 24787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24787 Ave neighs/atom = 213.681 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 : 1115861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115861 -514.79431 -514.79431 -30.824569 25.414924 -36.998811 -80.88982 -514.79431 0 1115900 -514.79448 -514.79448 1.5287317 4.929153 1.3158103 -1.6587683 -514.79448 0 1116000 -514.79449 -514.79449 -0.74307696 0.59622579 -2.0782265 -0.74723016 -514.79449 0 1116100 -514.79449 -514.79449 0.3328422 1.9762161 0.24736876 -1.2250583 -514.79449 0 1116200 -514.79449 -514.79449 0.41836929 0.39385692 0.43235036 0.4289006 -514.79449 0 1116300 -514.79449 -514.79449 -0.00041277697 0.0015288882 0.00024414298 -0.0030113621 -514.79449 0 1116400 -514.79449 -514.79449 -1.7643107e-05 -4.1414164e-05 -1.2427118e-05 9.1196221e-07 -514.79449 0 1116409 -514.79449 -514.79449 8.6965122e-06 7.6644964e-06 8.8826684e-06 9.5423717e-06 -514.79449 0 Loop time of 0.703982 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 = -514.794306572 -514.794485846 -514.794485846 Force two-norm initial, final = 0.0968887 1.47358e-08 Force max component initial, final = 0.0640024 7.55011e-09 Final line search alpha, max atom move = 1 7.55011e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60676 | 0.60676 | 0.60676 | 0.0 | 86.19 Neigh | 0.012959 | 0.012959 | 0.012959 | 0.0 | 1.84 Comm | 0.020663 | 0.020663 | 0.020663 | 0.0 | 2.94 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.10 Other | | 0.06274 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24779 ave 24779 max 24779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24779 Ave neighs/atom = 213.612 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 : 1116409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116409 -514.85337 -514.85337 -105.24172 33.467641 -73.207534 -275.98528 -514.85337 0 1116500 -514.85403 -514.85403 -5.650366 -13.834928 -13.659454 10.543284 -514.85403 0 1116600 -514.85404 -514.85404 -0.79464405 -0.65197325 -0.93345738 -0.79850153 -514.85404 0 1116700 -514.85404 -514.85404 -0.51956947 -0.40445847 -0.62599708 -0.52825286 -514.85404 0 1116800 -514.85404 -514.85404 0.0013096962 0.0067957104 -0.0043324575 0.0014658356 -514.85404 0 1116858 -514.85404 -514.85404 3.9390989e-05 -0.00030185203 -0.00032725097 0.00074727596 -514.85404 0 Loop time of 0.750472 on 1 procs for 449 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.853371312 -514.854037197 -514.854037197 Force two-norm initial, final = 0.253206 7.03477e-07 Force max component initial, final = 0.218354 5.91223e-07 Final line search alpha, max atom move = 1 5.91223e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64496 | 0.64496 | 0.64496 | 0.0 | 85.94 Neigh | 0.027829 | 0.027829 | 0.027829 | 0.0 | 3.71 Comm | 0.017472 | 0.017472 | 0.017472 | 0.0 | 2.33 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.07 Other | | 0.05956 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116858 -514.93694 -514.93694 -160.64936 71.232557 -108.06436 -445.11628 -514.93694 0 1116900 -514.93819 -514.93819 -101.41746 -165.25269 -0.45577084 -138.54393 -514.93819 0 1117000 -514.93825 -514.93825 -4.0095343 -7.3462287 -2.6216012 -2.0607729 -514.93825 0 1117100 -514.93825 -514.93825 0.021925034 -0.63244639 0.54508171 0.15313978 -514.93825 0 1117200 -514.93825 -514.93825 0.62535291 0.66473758 0.59172408 0.61959707 -514.93825 0 1117300 -514.93825 -514.93825 -0.095319232 -0.089608717 -0.11013124 -0.086217744 -514.93825 0 1117400 -514.93825 -514.93825 -1.1709264e-05 0.00065671491 -0.00012464089 -0.00056720181 -514.93825 0 1117453 -514.93825 -514.93825 -0.00022471304 7.9915334e-05 -0.00085821493 0.00010416048 -514.93825 0 Loop time of 1.13396 on 1 procs for 595 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.936943988 -514.938253786 -514.938253786 Force two-norm initial, final = 0.396704 7.51501e-07 Force max component initial, final = 0.352114 6.78763e-07 Final line search alpha, max atom move = 1 6.78763e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87485 | 0.87485 | 0.87485 | 0.0 | 77.15 Neigh | 0.12558 | 0.12558 | 0.12558 | 0.0 | 11.07 Comm | 0.023204 | 0.023204 | 0.023204 | 0.0 | 2.05 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.06 Other | | 0.1095 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24799 ave 24799 max 24799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24799 Ave neighs/atom = 213.784 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117453 -515.04147 -515.04147 -186.99378 148.1617 -138.67865 -570.46439 -515.04147 0 1117500 -515.04325 -515.04325 13.824097 17.50184 42.287325 -18.316873 -515.04325 0 1117600 -515.04334 -515.04334 0.05873225 0.55637528 -0.28183107 -0.098347462 -515.04334 0 1117700 -515.04334 -515.04334 -0.29332236 -0.35454299 -0.24013723 -0.28528687 -515.04334 0 1117800 -515.04334 -515.04334 0.0021261991 -0.00044891708 0.0031024585 0.0037250558 -515.04334 0 1117900 -515.04334 -515.04334 -2.2449495e-05 -2.6432281e-05 -2.1825901e-05 -1.9090301e-05 -515.04334 0 1117934 -515.04334 -515.04334 -1.2328927e-08 -4.7274134e-09 -1.8185483e-08 -1.4073886e-08 -515.04334 0 Loop time of 0.677936 on 1 procs for 481 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.041471675 -515.043337474 -515.043337474 Force two-norm initial, final = 0.511413 3.47845e-11 Force max component initial, final = 0.451176 1.43797e-11 Final line search alpha, max atom move = 1 1.43797e-11 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56533 | 0.56533 | 0.56533 | 0.0 | 83.39 Neigh | 0.030102 | 0.030102 | 0.030102 | 0.0 | 4.44 Comm | 0.018377 | 0.018377 | 0.018377 | 0.0 | 2.71 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.08 Other | | 0.06347 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24823 ave 24823 max 24823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24823 Ave neighs/atom = 213.991 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117934 -515.16118 -515.16118 -189.43099 241.09118 -162.82791 -646.55624 -515.16118 0 1118000 -515.16321 -515.16321 -36.358609 -1.4712885 -32.930703 -74.673834 -515.16321 0 1118100 -515.16334 -515.16334 8.6358137 3.8399224 26.785442 -4.7179232 -515.16334 0 1118200 -515.16335 -515.16335 -2.4429674 -1.1054398 -1.7852598 -4.4382025 -515.16335 0 1118300 -515.16335 -515.16335 -0.46418753 -0.46248783 -0.38728706 -0.54278769 -515.16335 0 1118400 -515.16335 -515.16335 0.30835972 0.4297107 0.15677837 0.33859009 -515.16335 0 1118500 -515.16335 -515.16335 0.11937038 -0.050798685 0.32102874 0.08788109 -515.16335 0 1118600 -515.16335 -515.16335 0.044190448 0.0076389936 0.17918933 -0.054256981 -515.16335 0 1118700 -515.16335 -515.16335 -0.006455315 -0.0068664036 -0.0073287458 -0.0051707956 -515.16335 0 1118723 -515.16335 -515.16335 0.00033770789 -9.5839361e-05 -0.00012845314 0.0012374162 -515.16335 0 Loop time of 1.84114 on 1 procs for 789 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.161177014 -515.163347152 -515.163347152 Force two-norm initial, final = 0.593264 1.15762e-06 Force max component initial, final = 0.511234 9.78486e-07 Final line search alpha, max atom move = 1 9.78486e-07 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5337 | 1.5337 | 1.5337 | 0.0 | 83.30 Neigh | 0.10791 | 0.10791 | 0.10791 | 0.0 | 5.86 Comm | 0.031685 | 0.031685 | 0.031685 | 0.0 | 1.72 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.05 Other | | 0.1667 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24858 ave 24858 max 24858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24858 Ave neighs/atom = 214.293 Neighbor list builds = 130 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118723 -515.28793 -515.28793 -174.51232 328.8311 -178.64906 -673.71901 -515.28793 0 1118800 -515.29006 -515.29006 -6.146512 3.1927678 -16.710967 -4.9213369 -515.29006 0 1118900 -515.29008 -515.29008 -6.9025372 0.015481782 -0.98163094 -19.741463 -515.29008 0 1119000 -515.29008 -515.29008 0.49691656 5.1908686 -3.0809847 -0.6191342 -515.29008 0 1119100 -515.29009 -515.29009 -0.16819865 -0.29555611 0.73867261 -0.94771245 -515.29009 0 1119200 -515.29009 -515.29009 -0.73223027 -0.56144906 -0.69018304 -0.94505873 -515.29009 0 1119300 -515.29009 -515.29009 -0.028267845 -0.15705827 -0.2282474 0.30050213 -515.29009 0 1119400 -515.29009 -515.29009 0.11623507 0.11894334 0.10629204 0.12346984 -515.29009 0 1119500 -515.29009 -515.29009 0.00078076682 0.00049751865 0.0007583974 0.0010863844 -515.29009 0 1119600 -515.29009 -515.29009 1.5950087e-08 -7.7553599e-08 1.0113408e-07 2.4269778e-08 -515.29009 0 1119636 -515.29009 -515.29009 -3.3722036e-09 -2.1735918e-09 -3.8808518e-09 -4.0621673e-09 -515.29009 0 Loop time of 1.77136 on 1 procs for 913 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.287925599 -515.290087752 -515.290087752 Force two-norm initial, final = 0.639478 7.27322e-12 Force max component initial, final = 0.532586 3.2115e-12 Final line search alpha, max atom move = 1 3.2115e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4114 | 1.4114 | 1.4114 | 0.0 | 79.68 Neigh | 0.12716 | 0.12716 | 0.12716 | 0.0 | 7.18 Comm | 0.061321 | 0.061321 | 0.061321 | 0.0 | 3.46 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.06 Other | | 0.1703 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119636 -515.41175 -515.41175 -146.78787 393.96558 -184.18536 -650.14384 -515.41175 0 1119700 -515.41353 -515.41353 -44.851949 -47.980506 9.875532 -96.450874 -515.41353 0 1119800 -515.4136 -515.4136 3.3870678 3.5443679 7.3101161 -0.69328055 -515.4136 0 1119900 -515.4136 -515.4136 1.9240797 1.2679494 3.9735997 0.53068997 -515.4136 0 1120000 -515.4136 -515.4136 -0.38068001 -0.22579689 -0.53367066 -0.38257247 -515.4136 0 1120100 -515.4136 -515.4136 -0.020249787 -0.062584882 0.0073140652 -0.0054785454 -515.4136 0 1120200 -515.4136 -515.4136 5.4420491e-05 -0.00020516009 0.00016485699 0.00020356457 -515.4136 0 1120300 -515.4136 -515.4136 2.0334935e-07 2.2584167e-06 2.6611056e-06 -4.3094743e-06 -515.4136 0 1120354 -515.4136 -515.4136 1.3374066e-06 2.9929104e-06 3.3536344e-06 -2.3343249e-06 -515.4136 0 Loop time of 1.16791 on 1 procs for 718 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.4117474 -515.413604582 -515.413604582 Force two-norm initial, final = 0.643856 4.0272e-09 Force max component initial, final = 0.513841 2.65034e-09 Final line search alpha, max atom move = 1 2.65034e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97835 | 0.97835 | 0.97835 | 0.0 | 83.77 Neigh | 0.086471 | 0.086471 | 0.086471 | 0.0 | 7.40 Comm | 0.027282 | 0.027282 | 0.027282 | 0.0 | 2.34 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.07 Other | | 0.07478 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120354 -515.52169 -515.52169 -110.6419 421.0991 -177.89613 -575.12867 -515.52169 0 1120400 -515.52298 -515.52298 5.566311 0.79061374 -10.704963 26.613283 -515.52298 0 1120500 -515.52303 -515.52303 -0.44418232 4.072449 -0.011744449 -5.3932516 -515.52303 0 1120600 -515.52303 -515.52303 -0.89096595 -2.3086966 -1.3447851 0.98058379 -515.52303 0 1120700 -515.52303 -515.52303 -0.40447696 -0.67703568 1.0440581 -1.5804533 -515.52303 0 1120800 -515.52303 -515.52303 0.79580104 0.87282763 1.0748093 0.43976615 -515.52303 0 1120888 -515.52303 -515.52303 -0.055156285 0.070942288 -0.10599262 -0.13041853 -515.52303 0 Loop time of 0.711762 on 1 procs for 534 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 = -515.52168944 -515.523032314 -515.523032314 Force two-norm initial, final = 0.600043 0.000165361 Force max component initial, final = 0.454474 0.000103071 Final line search alpha, max atom move = 1 0.000103071 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59375 | 0.59375 | 0.59375 | 0.0 | 83.42 Neigh | 0.040891 | 0.040891 | 0.040891 | 0.0 | 5.75 Comm | 0.020725 | 0.020725 | 0.020725 | 0.0 | 2.91 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.09 Other | | 0.05563 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24882 ave 24882 max 24882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24882 Ave neighs/atom = 214.5 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120888 -515.60696 -515.60696 -71.052525 399.46961 -158.81691 -453.81027 -515.60696 0 1120900 -515.60756 -515.60756 -48.879927 -68.749306 -39.078363 -38.812112 -515.60756 0 1121000 -515.60772 -515.60772 -7.0075213 0.72715934 -17.747942 -4.0017811 -515.60772 0 1121100 -515.60773 -515.60773 -2.8306971 -2.3124872 -4.1024047 -2.0771995 -515.60773 0 1121200 -515.60773 -515.60773 0.038465287 0.089386055 0.066745138 -0.040735332 -515.60773 0 1121300 -515.60773 -515.60773 0.023967958 0.019311254 0.029639317 0.022953304 -515.60773 0 1121395 -515.60773 -515.60773 -3.5015337e-05 -0.00012869286 3.8371157e-06 1.9809736e-05 -515.60773 0 Loop time of 0.646138 on 1 procs for 507 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.606962644 -515.607726732 -515.607726732 Force two-norm initial, final = 0.50635 1.30681e-07 Force max component initial, final = 0.358561 1.01651e-07 Final line search alpha, max atom move = 1 1.01651e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52495 | 0.52495 | 0.52495 | 0.0 | 81.24 Neigh | 0.052114 | 0.052114 | 0.052114 | 0.0 | 8.07 Comm | 0.01868 | 0.01868 | 0.01868 | 0.0 | 2.89 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.08 Other | | 0.04976 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24884 ave 24884 max 24884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24884 Ave neighs/atom = 214.517 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121395 -515.65827 -515.65827 -35.092983 322.38519 -131.04816 -296.61598 -515.65827 0 1121400 -515.65843 -515.65843 -89.726286 -46.520069 -231.2542 8.5954105 -515.65843 0 1121500 -515.65855 -515.65855 0.068488995 0.95326279 0.7859237 -1.5337195 -515.65855 0 1121600 -515.65855 -515.65855 -0.050864662 -0.12116288 -0.058367546 0.026936436 -515.65855 0 1121700 -515.65855 -515.65855 -0.14163631 0.089975873 0.23406223 -0.74894705 -515.65855 0 1121800 -515.65855 -515.65855 -0.0034411417 0.017489331 -0.06831352 0.040500764 -515.65855 0 1121900 -515.65855 -515.65855 -0.0054753812 -0.0068097984 -0.0040031588 -0.0056131863 -515.65855 0 1122000 -515.65855 -515.65855 -4.6027679e-06 3.7363983e-05 -3.3728525e-05 -1.7443761e-05 -515.65855 0 1122100 -515.65855 -515.65855 -5.8606485e-09 -4.5777245e-08 1.0485622e-07 -7.6660915e-08 -515.65855 0 1122177 -515.65855 -515.65855 -4.5613528e-09 -1.6944562e-08 -9.62358e-09 1.2884083e-08 -515.65855 0 Loop time of 1.27283 on 1 procs for 782 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.658266903 -515.658552975 -515.658552975 Force two-norm initial, final = 0.366764 5.13612e-11 Force max component initial, final = 0.254699 1.33841e-11 Final line search alpha, max atom move = 1 1.33841e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1105 | 1.1105 | 1.1105 | 0.0 | 87.25 Neigh | 0.017925 | 0.017925 | 0.017925 | 0.0 | 1.41 Comm | 0.025475 | 0.025475 | 0.025475 | 0.0 | 2.00 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.06 Other | | 0.118 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24887 ave 24887 max 24887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24887 Ave neighs/atom = 214.543 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 : 1122177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122177 -515.66906 -515.66906 -6.211447 196.49299 -99.233754 -115.89358 -515.66906 0 1122200 -515.6691 -515.6691 25.911712 45.948223 36.439338 -4.6524263 -515.6691 0 1122300 -515.6691 -515.6691 0.17694211 1.1168829 -0.48074489 -0.10531172 -515.6691 0 1122400 -515.6691 -515.6691 0.078171955 0.021672608 0.24733292 -0.034489664 -515.6691 0 1122500 -515.6691 -515.6691 0.0071203201 -0.017585694 0.019282793 0.019663861 -515.6691 0 1122600 -515.6691 -515.6691 0.013019705 0.0064348813 0.019245135 0.013379098 -515.6691 0 1122662 -515.6691 -515.6691 0.00043707385 0.00067718346 0.00019289354 0.00044114453 -515.6691 0 Loop time of 1.04411 on 1 procs for 485 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.669064456 -515.669104041 -515.669104041 Force two-norm initial, final = 0.197409 6.99833e-07 Force max component initial, final = 0.155232 5.34925e-07 Final line search alpha, max atom move = 1 5.34925e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94411 | 0.94411 | 0.94411 | 0.0 | 90.42 Neigh | 0.0059373 | 0.0059373 | 0.0059373 | 0.0 | 0.57 Comm | 0.029523 | 0.029523 | 0.029523 | 0.0 | 2.83 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.0031688 | 0.0031688 | 0.0031688 | 0.0 | 0.30 Other | | 0.06124 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24873 ave 24873 max 24873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24873 Ave neighs/atom = 214.422 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 : 1122662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122662 -515.6364 -515.6364 19.310603 42.638122 -63.601294 78.894981 -515.6364 0 1122700 -515.6365 -515.6365 -5.5090815 -6.6672051 -5.2228849 -4.6371545 -515.6365 0 1122800 -515.6365 -515.6365 0.93592253 0.75996381 0.70357232 1.3442315 -515.6365 0 1122900 -515.6365 -515.6365 1.0946445 1.2008766 1.7108575 0.37219934 -515.6365 0 1123000 -515.6365 -515.6365 0.55239816 0.8237822 0.66391854 0.16949373 -515.6365 0 1123100 -515.6365 -515.6365 0.0079258821 0.00093960523 0.067032889 -0.044194848 -515.6365 0 1123200 -515.6365 -515.6365 0.0045243902 0.03221362 -0.004686291 -0.013954158 -515.6365 0 1123300 -515.6365 -515.6365 0.0070809717 0.039587136 0.046576793 -0.064921014 -515.6365 0 1123400 -515.6365 -515.6365 -1.9980353e-05 -0.00035326597 0.00034215871 -4.8833801e-05 -515.6365 0 1123492 -515.6365 -515.6365 2.1441965e-07 -1.3811094e-06 1.7399108e-06 2.844575e-07 -515.6365 0 Loop time of 1.11026 on 1 procs for 830 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.636398326 -515.636503475 -515.636503475 Force two-norm initial, final = 0.102504 2.12025e-09 Force max component initial, final = 0.0623272 1.37459e-09 Final line search alpha, max atom move = 1 1.37459e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96471 | 0.96471 | 0.96471 | 0.0 | 86.89 Neigh | 0.020607 | 0.020607 | 0.020607 | 0.0 | 1.86 Comm | 0.027708 | 0.027708 | 0.027708 | 0.0 | 2.50 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.08 Other | | 0.09616 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24861 ave 24861 max 24861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24861 Ave neighs/atom = 214.319 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123492 -515.56127 -515.56127 45.557762 -114.39699 -25.724041 276.79431 -515.56127 0 1123500 -515.56169 -515.56169 182.5151 76.553792 245.74523 225.24629 -515.56169 0 1123600 -515.56178 -515.56178 -0.33951777 5.1218367 -2.7454519 -3.3949381 -515.56178 0 1123700 -515.56178 -515.56178 -0.1299899 -1.4993635 -1.1389792 2.248373 -515.56178 0 1123800 -515.56178 -515.56178 -0.15107299 0.49993761 0.92335475 -1.8765113 -515.56178 0 1123900 -515.56178 -515.56178 -0.00073797965 -0.0010342047 0.00040256397 -0.0015822982 -515.56178 0 1124000 -515.56178 -515.56178 -2.6436928e-05 -7.1974374e-06 -1.5855642e-05 -5.6257704e-05 -515.56178 0 1124100 -515.56178 -515.56178 -8.5807965e-07 -8.5001554e-07 -9.7603274e-07 -7.4819066e-07 -515.56178 0 1124125 -515.56178 -515.56178 9.0419017e-07 5.1914355e-08 6.7066231e-07 1.9899938e-06 -515.56178 0 Loop time of 0.772976 on 1 procs for 633 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.56127276 -515.561779036 -515.561779036 Force two-norm initial, final = 0.26148 1.66527e-09 Force max component initial, final = 0.218673 1.57203e-09 Final line search alpha, max atom move = 1 1.57203e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6719 | 0.6719 | 0.6719 | 0.0 | 86.92 Neigh | 0.014887 | 0.014887 | 0.014887 | 0.0 | 1.93 Comm | 0.025006 | 0.025006 | 0.025006 | 0.0 | 3.23 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.08 Other | | 0.06045 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24840 ave 24840 max 24840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24840 Ave neighs/atom = 214.138 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 : 1124125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124125 -515.44857 -515.44857 74.710732 -251.0372 11.454232 463.71517 -515.44857 0 1124200 -515.44975 -515.44975 -53.15245 -89.4451 -43.373787 -26.638465 -515.44975 0 1124300 -515.44977 -515.44977 0.27084387 0.90180816 -0.21953904 0.13026248 -515.44977 0 1124400 -515.44977 -515.44977 -0.2376703 -0.23821976 -0.6107898 0.13599867 -515.44977 0 1124500 -515.44977 -515.44977 0.057253314 0.057766189 0.039136076 0.074857676 -515.44977 0 1124600 -515.44977 -515.44977 0.00028737035 0.00018739342 0.00034108222 0.00033363542 -515.44977 0 1124700 -515.44977 -515.44977 9.5009594e-06 1.1455636e-05 1.5896337e-05 1.1509053e-06 -515.44977 0 1124800 -515.44977 -515.44977 -4.4095534e-08 -1.1505324e-07 6.8147257e-08 -8.5380618e-08 -515.44977 0 1124822 -515.44977 -515.44977 -3.1278086e-09 -3.6909607e-08 2.6993277e-08 5.3290433e-10 -515.44977 0 Loop time of 0.900843 on 1 procs for 697 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.44856893 -515.449765495 -515.449765495 Force two-norm initial, final = 0.446738 3.71252e-11 Force max component initial, final = 0.366364 2.91682e-11 Final line search alpha, max atom move = 1 2.91682e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77633 | 0.77633 | 0.77633 | 0.0 | 86.18 Neigh | 0.033954 | 0.033954 | 0.033954 | 0.0 | 3.77 Comm | 0.023641 | 0.023641 | 0.023641 | 0.0 | 2.62 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.07 Other | | 0.06612 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 214.207 Neighbor list builds = 63 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124822 -515.30648 -515.30648 109.10928 -346.38013 45.472599 628.23537 -515.30648 0 1124900 -515.30853 -515.30853 -4.3222403 -1.4520482 -9.8061201 -1.7085527 -515.30853 0 1125000 -515.30855 -515.30855 -1.2183146 -1.4110487 -2.8031893 0.55929414 -515.30855 0 1125100 -515.30855 -515.30855 -0.015022108 -0.021279603 -0.010213382 -0.013573339 -515.30855 0 1125163 -515.30855 -515.30855 0.0038087993 0.0067638863 0.008942371 -0.0042798594 -515.30855 0 Loop time of 0.402581 on 1 procs for 341 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 = -515.30648401 -515.308554634 -515.308554634 Force two-norm initial, final = 0.603943 1.00352e-05 Force max component initial, final = 0.496394 7.06626e-06 Final line search alpha, max atom move = 1 7.06626e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3389 | 0.3389 | 0.3389 | 0.0 | 84.18 Neigh | 0.016842 | 0.016842 | 0.016842 | 0.0 | 4.18 Comm | 0.012043 | 0.012043 | 0.012043 | 0.0 | 2.99 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.10 Other | | 0.03435 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24852 ave 24852 max 24852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24852 Ave neighs/atom = 214.241 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 : 1125163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125163 -515.14567 -515.14567 153.29394 -382.50571 75.852207 766.53532 -515.14567 0 1125200 -515.1485 -515.1485 -41.111812 -75.169586 -19.039283 -29.126566 -515.1485 0 1125300 -515.14867 -515.14867 -1.4830873 19.225218 -16.972915 -6.7015653 -515.14867 0 1125400 -515.14867 -515.14867 0.39978393 0.94890795 0.21837803 0.032065821 -515.14867 0 1125500 -515.14867 -515.14867 0.0044367194 0.003008938 0.0010242494 0.0092769707 -515.14867 0 1125511 -515.14867 -515.14867 -0.0035714657 0.0071229272 -0.006639035 -0.011198289 -515.14867 0 Loop time of 0.495047 on 1 procs for 348 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.145668798 -515.14867449 -515.14867449 Force two-norm initial, final = 0.720636 1.31548e-05 Force max component initial, final = 0.60576 8.84842e-06 Final line search alpha, max atom move = 1 8.84842e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36655 | 0.36655 | 0.36655 | 0.0 | 74.04 Neigh | 0.066683 | 0.066683 | 0.066683 | 0.0 | 13.47 Comm | 0.013763 | 0.013763 | 0.013763 | 0.0 | 2.78 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.07 Other | | 0.04758 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24853 ave 24853 max 24853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24853 Ave neighs/atom = 214.25 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125511 -515.2354 -515.2354 -177.94214 -65.508023 100.35142 -568.66981 -515.2354 0 1125600 -515.2366 -515.2366 3.0440023 3.2753804 3.9308936 1.9257328 -515.2366 0 1125700 -515.2366 -515.2366 -1.2578615 -2.9412245 -0.77908613 -0.053273829 -515.2366 0 1125800 -515.2366 -515.2366 -0.46606333 0.13513062 -0.72374575 -0.80957486 -515.2366 0 1125900 -515.2366 -515.2366 -0.057770684 -0.035185817 -0.11413501 -0.023991229 -515.2366 0 1125998 -515.2366 -515.2366 -0.058442516 -0.015768891 -0.11032805 -0.049230607 -515.2366 0 Loop time of 0.6429 on 1 procs for 487 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 = -515.23539626 -515.236598985 -515.236598985 Force two-norm initial, final = 0.479889 0.000102074 Force max component initial, final = 0.449492 8.71863e-05 Final line search alpha, max atom move = 1 8.71863e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54212 | 0.54212 | 0.54212 | 0.0 | 84.32 Neigh | 0.021836 | 0.021836 | 0.021836 | 0.0 | 3.40 Comm | 0.017275 | 0.017275 | 0.017275 | 0.0 | 2.69 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.07 Other | | 0.06112 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24845 ave 24845 max 24845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24845 Ave neighs/atom = 214.181 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125998 -515.07699 -515.07699 173.50539 -390.19187 117.61606 793.09196 -515.07699 0 1126000 -515.07717 -515.07717 125.61198 260.07243 167.62162 -50.858096 -515.07717 0 1126100 -515.08005 -515.08005 -27.022246 25.215188 -29.917392 -76.364534 -515.08005 0 1126200 -515.08008 -515.08008 9.90268 12.712406 7.2135739 9.7820601 -515.08008 0 1126300 -515.08008 -515.08008 0.0035799289 0.84050754 -0.10502444 -0.72474332 -515.08008 0 1126400 -515.08008 -515.08008 0.0072815197 0.054696086 -0.030661785 -0.0021897418 -515.08008 0 1126500 -515.08008 -515.08008 -2.2764694e-06 -0.00022633109 0.00023981235 -2.0310674e-05 -515.08008 0 1126558 -515.08008 -515.08008 -1.2993473e-05 -1.1823778e-05 -1.3377787e-05 -1.3778854e-05 -515.08008 0 Loop time of 0.780765 on 1 procs for 560 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.076989944 -515.08008224 -515.08008224 Force two-norm initial, final = 0.743796 1.83329e-08 Force max component initial, final = 0.626769 1.0888e-08 Final line search alpha, max atom move = 1 1.0888e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63164 | 0.63164 | 0.63164 | 0.0 | 80.90 Neigh | 0.055279 | 0.055279 | 0.055279 | 0.0 | 7.08 Comm | 0.02114 | 0.02114 | 0.02114 | 0.0 | 2.71 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.07 Other | | 0.07204 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24833 ave 24833 max 24833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24833 Ave neighs/atom = 214.078 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126558 -514.92201 -514.92201 225.65087 -316.98058 125.31976 868.61344 -514.92201 0 1126600 -514.92552 -514.92552 -23.496915 -49.480958 -15.337777 -5.6720084 -514.92552 0 1126700 -514.92565 -514.92565 0.93116897 -0.072945027 -0.14599369 3.0124456 -514.92565 0 1126800 -514.92565 -514.92565 0.12890485 -0.17740916 -0.13243563 0.69655934 -514.92565 0 1126900 -514.92565 -514.92565 -0.23169833 -0.5038055 -0.010971413 -0.18031809 -514.92565 0 1127000 -514.92565 -514.92565 -0.00099871187 -0.0019224239 -0.0022394979 0.0011657862 -514.92565 0 1127100 -514.92565 -514.92565 -4.212489e-05 3.0680501e-05 0.00020617136 -0.00036322653 -514.92565 0 1127200 -514.92565 -514.92565 -1.5563602e-05 -1.7211525e-05 -1.2549101e-05 -1.6930179e-05 -514.92565 0 1127300 -514.92565 -514.92565 -2.3103638e-07 -2.2867123e-07 -1.6830264e-07 -2.9613527e-07 -514.92565 0 1127323 -514.92565 -514.92565 8.2844959e-09 6.3958704e-08 -7.743757e-09 -3.1361459e-08 -514.92565 0 Loop time of 0.909034 on 1 procs for 765 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 = -514.922008965 -514.925650989 -514.925650989 Force two-norm initial, final = 0.778193 6.53538e-11 Force max component initial, final = 0.686617 5.05811e-11 Final line search alpha, max atom move = 1 5.05811e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77857 | 0.77857 | 0.77857 | 0.0 | 85.65 Neigh | 0.02519 | 0.02519 | 0.02519 | 0.0 | 2.77 Comm | 0.026152 | 0.026152 | 0.026152 | 0.0 | 2.88 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.09 Other | | 0.07815 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24812 ave 24812 max 24812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24812 Ave neighs/atom = 213.897 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127323 -514.78017 -514.78017 265.03707 -214.33755 119.94502 889.50374 -514.78017 0 1127400 -514.7839 -514.7839 107.27097 28.67384 149.39666 143.7424 -514.7839 0 1127500 -514.78396 -514.78396 2.2294269 2.0088312 0.21505924 4.4643904 -514.78396 0 1127600 -514.78396 -514.78396 1.4279305 0.9148375 2.1300563 1.2388977 -514.78396 0 1127700 -514.78396 -514.78396 0.23598886 0.27280215 0.29141832 0.14374611 -514.78396 0 1127786 -514.78396 -514.78396 0.004457271 0.0024298469 0.0060014095 0.0049405564 -514.78396 0 Loop time of 0.704436 on 1 procs for 463 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.780170464 -514.783963987 -514.783963987 Force two-norm initial, final = 0.768836 6.48594e-06 Force max component initial, final = 0.703349 4.74701e-06 Final line search alpha, max atom move = 1 4.74701e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57 | 0.57 | 0.57 | 0.0 | 80.92 Neigh | 0.053569 | 0.053569 | 0.053569 | 0.0 | 7.60 Comm | 0.033337 | 0.033337 | 0.033337 | 0.0 | 4.73 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.08 Other | | 0.04688 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127786 -514.65981 -514.65981 281.72037 -106.72306 104.59292 847.29125 -514.65981 0 1127800 -514.66239 -514.66239 -64.069997 -65.699742 -128.13671 1.6264633 -514.66239 0 1127900 -514.66324 -514.66324 -3.1745637 -1.9632611 -12.118652 4.5582215 -514.66324 0 1128000 -514.66325 -514.66325 0.40322981 1.067966 0.098683827 0.043039559 -514.66325 0 1128100 -514.66325 -514.66325 -0.89012936 -0.91586023 -1.7805499 0.026022 -514.66325 0 1128200 -514.66325 -514.66325 3.2698379e-05 0.0011144937 -0.0028626531 0.0018462545 -514.66325 0 1128300 -514.66325 -514.66325 -5.1113933e-08 -2.1460088e-06 1.6993416e-06 2.9332533e-07 -514.66325 0 1128400 -514.66325 -514.66325 1.0269838e-09 -7.2232383e-10 -5.2450485e-09 9.0483237e-09 -514.66325 0 1128406 -514.66325 -514.66325 -1.9848498e-09 -5.9555633e-08 -2.4769659e-08 7.8370743e-08 -514.66325 0 Loop time of 0.770103 on 1 procs for 620 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 = -514.659807993 -514.663252662 -514.663252662 Force two-norm initial, final = 0.715393 8.21654e-11 Force max component initial, final = 0.67022 6.19917e-11 Final line search alpha, max atom move = 1 6.19917e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63452 | 0.63452 | 0.63452 | 0.0 | 82.39 Neigh | 0.048598 | 0.048598 | 0.048598 | 0.0 | 6.31 Comm | 0.023624 | 0.023624 | 0.023624 | 0.0 | 3.07 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.08 Other | | 0.06256 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 85 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128406 -514.56615 -514.56615 267.52751 -22.599251 82.632714 742.54906 -514.56615 0 1128500 -514.56877 -514.56877 -2.90434 1.0296622 -1.4564026 -8.2862796 -514.56877 0 1128600 -514.56878 -514.56878 -5.3072825 1.3546055 -12.059363 -5.2170903 -514.56878 0 1128700 -514.56878 -514.56878 0.1668824 0.23355364 0.36996081 -0.10286724 -514.56878 0 1128800 -514.56878 -514.56878 -0.064493723 -0.060245544 -0.057740702 -0.075494924 -514.56878 0 1128877 -514.56878 -514.56878 0.0049811678 0.0065473665 0.0056670224 0.0027291144 -514.56878 0 Loop time of 0.570617 on 1 procs for 471 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.566147389 -514.568783693 -514.568783693 Force two-norm initial, final = 0.619467 7.19992e-06 Force max component initial, final = 0.587604 5.18307e-06 Final line search alpha, max atom move = 1 5.18307e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47485 | 0.47485 | 0.47485 | 0.0 | 83.22 Neigh | 0.032954 | 0.032954 | 0.032954 | 0.0 | 5.78 Comm | 0.016829 | 0.016829 | 0.016829 | 0.0 | 2.95 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.08 Other | | 0.04545 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128877 -514.5016 -514.5016 218.2247 17.057666 56.439199 581.17723 -514.5016 0 1128900 -514.50286 -514.50286 120.9595 313.64714 -108.9923 158.22366 -514.50286 0 1129000 -514.50316 -514.50316 -0.21853207 -4.8055139 1.2831773 2.8667404 -514.50316 0 1129100 -514.50317 -514.50317 0.16823866 1.4698477 1.4863104 -2.4514421 -514.50317 0 1129200 -514.50317 -514.50317 -0.00045541329 -0.0027792444 -0.011510154 0.012923158 -514.50317 0 1129233 -514.50317 -514.50317 0.0016481044 0.0012761718 0.00099116554 0.0026769758 -514.50317 0 Loop time of 0.527232 on 1 procs for 356 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.501595812 -514.503169015 -514.503169015 Force two-norm initial, final = 0.481806 7.17636e-06 Force max component initial, final = 0.460083 2.11923e-06 Final line search alpha, max atom move = 1 2.11923e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43336 | 0.43336 | 0.43336 | 0.0 | 82.19 Neigh | 0.039768 | 0.039768 | 0.039768 | 0.0 | 7.54 Comm | 0.01509 | 0.01509 | 0.01509 | 0.0 | 2.86 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.08 Other | | 0.0385 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24792 ave 24792 max 24792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24792 Ave neighs/atom = 213.724 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129233 -514.4666 -514.4666 145.08331 24.655748 30.537076 380.05712 -514.4666 0 1129300 -514.4672 -514.4672 -4.3188215 -5.8699667 -4.05225 -3.0342478 -514.4672 0 1129400 -514.46722 -514.46722 -0.7084139 -2.9450916 1.1386595 -0.31880959 -514.46722 0 1129500 -514.46722 -514.46722 -0.63366445 -1.1023492 -1.3568967 0.55825251 -514.46722 0 1129600 -514.46722 -514.46722 -0.0066658808 -0.0094795546 -0.0098783614 -0.00063972652 -514.46722 0 1129700 -514.46722 -514.46722 -5.2568578e-05 3.8766051e-05 5.9924349e-05 -0.00025639613 -514.46722 0 1129800 -514.46722 -514.46722 -4.2451686e-09 3.5089334e-08 9.7352837e-09 -5.7560124e-08 -514.46722 0 1129853 -514.46722 -514.46722 -2.0387587e-08 -1.9112786e-08 -1.3385807e-08 -2.8664168e-08 -514.46722 0 Loop time of 0.856246 on 1 procs for 620 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.466604275 -514.467219119 -514.467219119 Force two-norm initial, final = 0.312703 5.30878e-11 Force max component initial, final = 0.300964 2.26991e-11 Final line search alpha, max atom move = 1 2.26991e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74332 | 0.74332 | 0.74332 | 0.0 | 86.81 Neigh | 0.025624 | 0.025624 | 0.025624 | 0.0 | 2.99 Comm | 0.022492 | 0.022492 | 0.022492 | 0.0 | 2.63 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.08 Other | | 0.06395 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24771 ave 24771 max 24771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24771 Ave neighs/atom = 213.543 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129853 -514.46081 -514.46081 62.211325 19.97432 7.7497921 158.90986 -514.46081 0 1129900 -514.46089 -514.46089 8.5861114 11.145484 -0.17286571 14.785716 -514.46089 0 1130000 -514.4609 -514.4609 -4.7529079 -6.567649 -2.7598826 -4.931192 -514.4609 0 1130100 -514.4609 -514.4609 0.040236027 0.051306563 0.076361442 -0.0069599225 -514.4609 0 1130104 -514.4609 -514.4609 0.21557017 0.18816277 0.24540955 0.21313818 -514.4609 0 Loop time of 0.544138 on 1 procs for 251 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.46081326 -514.460895534 -514.460895534 Force two-norm initial, final = 0.129389 0.000322746 Force max component initial, final = 0.125866 0.000194395 Final line search alpha, max atom move = 1 0.000194395 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44204 | 0.44204 | 0.44204 | 0.0 | 81.24 Neigh | 0.049186 | 0.049186 | 0.049186 | 0.0 | 9.04 Comm | 0.0098879 | 0.0098879 | 0.0098879 | 0.0 | 1.82 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.06 Other | | 0.04263 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24771 ave 24771 max 24771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24771 Ave neighs/atom = 213.543 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130104 -514.48369 -514.48369 -25.549108 6.7854039 -13.798895 -69.633832 -514.48369 0 1130200 -514.48381 -514.48381 -1.9066873 -1.9669507 -1.3471073 -2.4060039 -514.48381 0 1130300 -514.48381 -514.48381 -1.4616616 -3.2115761 -0.56375179 -0.60965708 -514.48381 0 1130400 -514.48381 -514.48381 -0.072427717 -0.048470103 -0.062805651 -0.1060074 -514.48381 0 1130500 -514.48381 -514.48381 -0.0014250221 -0.00083058878 -0.00078661451 -0.002657863 -514.48381 0 1130570 -514.48381 -514.48381 -2.6600731e-05 3.5159502e-05 -0.00019832308 8.3361384e-05 -514.48381 0 Loop time of 0.570547 on 1 procs for 466 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.483685442 -514.48381416 -514.48381416 Force two-norm initial, final = 0.074496 1.84391e-07 Force max component initial, final = 0.055158 1.57085e-07 Final line search alpha, max atom move = 1 1.57085e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49531 | 0.49531 | 0.49531 | 0.0 | 86.81 Neigh | 0.0094213 | 0.0094213 | 0.0094213 | 0.0 | 1.65 Comm | 0.016107 | 0.016107 | 0.016107 | 0.0 | 2.82 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.09 Other | | 0.04912 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24763 ave 24763 max 24763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24763 Ave neighs/atom = 213.474 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 : 1130570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130570 -514.53471 -514.53471 -116.2283 -12.17484 -37.62356 -298.88651 -514.53471 0 1130600 -514.53534 -514.53534 36.951398 59.663292 -9.5968034 60.787706 -514.53534 0 1130700 -514.53545 -514.53545 -8.4826191 -22.345632 -15.681599 12.579373 -514.53545 0 1130800 -514.53545 -514.53545 -0.39141335 -3.0892163 3.3978986 -1.4829223 -514.53545 0 1130900 -514.53545 -514.53545 -1.5529272 -3.2385204 1.6271468 -3.047408 -514.53545 0 1131000 -514.53546 -514.53546 -0.12546372 0.093271333 -0.07154607 -0.39811642 -514.53546 0 1131100 -514.53546 -514.53546 4.3270833e-05 -0.00074111235 -0.0010546516 0.0019255765 -514.53546 0 1131200 -514.53546 -514.53546 -9.7709509e-05 -5.613837e-05 -0.00014772852 -8.9261641e-05 -514.53546 0 1131300 -514.53546 -514.53546 5.6097327e-08 6.9488052e-07 -5.2044446e-07 -6.1440754e-09 -514.53546 0 1131351 -514.53546 -514.53546 5.433099e-08 -1.4915944e-08 -2.0041146e-09 1.7991303e-07 -514.53546 0 Loop time of 1.28948 on 1 procs for 781 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.53470816 -514.535455146 -514.535455146 Force two-norm initial, final = 0.261042 1.44657e-10 Force max component initial, final = 0.236738 1.42499e-10 Final line search alpha, max atom move = 1 1.42499e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0807 | 1.0807 | 1.0807 | 0.0 | 83.81 Neigh | 0.066632 | 0.066632 | 0.066632 | 0.0 | 5.17 Comm | 0.044269 | 0.044269 | 0.044269 | 0.0 | 3.43 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.07 Other | | 0.09686 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24763 ave 24763 max 24763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24763 Ave neighs/atom = 213.474 Neighbor list builds = 114 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131351 -514.61344 -514.61344 -198.24172 -16.355198 -62.682271 -515.6877 -514.61344 0 1131400 -514.61515 -514.61515 -10.460758 -9.1577869 -1.5964085 -20.628079 -514.61515 0 1131500 -514.6152 -514.6152 3.3704658 5.2262142 1.2461785 3.6390047 -514.6152 0 1131600 -514.6152 -514.6152 -0.9383388 -0.28436255 -2.1030156 -0.4276383 -514.6152 0 1131700 -514.6152 -514.6152 0.067505832 -0.019551752 0.12269627 0.099372978 -514.6152 0 1131800 -514.6152 -514.6152 0.0006822489 0.0010699451 0.00077720029 0.00019960133 -514.6152 0 1131900 -514.6152 -514.6152 5.6455925e-08 6.2802445e-07 -4.2118953e-07 -3.746715e-08 -514.6152 0 1131979 -514.6152 -514.6152 1.7076177e-08 -1.5686157e-08 3.7817698e-08 2.9096991e-08 -514.6152 0 Loop time of 0.975172 on 1 procs for 628 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.613436165 -514.615202433 -514.615202433 Force two-norm initial, final = 0.441001 4.47131e-11 Force max component initial, final = 0.408378 2.9939e-11 Final line search alpha, max atom move = 1 2.9939e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80745 | 0.80745 | 0.80745 | 0.0 | 82.80 Neigh | 0.050446 | 0.050446 | 0.050446 | 0.0 | 5.17 Comm | 0.02541 | 0.02541 | 0.02541 | 0.0 | 2.61 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.08 Other | | 0.09097 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24771 ave 24771 max 24771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24771 Ave neighs/atom = 213.543 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131979 -514.71882 -514.71882 -254.90541 20.247573 -85.836004 -699.12779 -514.71882 0 1132000 -514.72113 -514.72113 -110.6063 -196.54706 -113.74752 -21.524324 -514.72113 0 1132100 -514.72162 -514.72162 60.007695 80.940533 67.877591 31.204961 -514.72162 0 1132200 -514.72168 -514.72168 0.17110644 -1.4256223 1.8358768 0.10306473 -514.72168 0 1132300 -514.72168 -514.72168 -0.24153842 0.30853556 -0.10080373 -0.9323471 -514.72168 0 1132400 -514.72168 -514.72168 -0.12519096 -0.22902164 0.1113222 -0.25787344 -514.72168 0 1132500 -514.72168 -514.72168 -0.00020967832 -0.0023984416 0.002911025 -0.0011416184 -514.72168 0 1132600 -514.72168 -514.72168 -8.1266206e-06 -1.3323349e-05 1.1854606e-05 -2.2911119e-05 -514.72168 0 1132700 -514.72168 -514.72168 -6.3553077e-08 1.9478035e-06 2.3604963e-06 -4.4989591e-06 -514.72168 0 1132800 -514.72168 -514.72168 -6.3618686e-08 -1.7407393e-07 3.7652149e-08 -5.4434281e-08 -514.72168 0 1132868 -514.72168 -514.72168 4.8541862e-09 9.8350782e-09 2.7709328e-09 1.9565475e-09 -514.72168 0 Loop time of 1.42168 on 1 procs for 889 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.718820773 -514.721676913 -514.721676913 Force two-norm initial, final = 0.593239 9.53596e-12 Force max component initial, final = 0.553479 7.78332e-12 Final line search alpha, max atom move = 1 7.78332e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1576 | 1.1576 | 1.1576 | 0.0 | 81.42 Neigh | 0.10351 | 0.10351 | 0.10351 | 0.0 | 7.28 Comm | 0.034754 | 0.034754 | 0.034754 | 0.0 | 2.44 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.07 Other | | 0.1246 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24771 ave 24771 max 24771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24771 Ave neighs/atom = 213.543 Neighbor list builds = 110 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132868 -514.84798 -514.84798 -281.82684 92.385691 -104.37611 -833.4901 -514.84798 0 1132900 -514.85108 -514.85108 17.102698 167.23784 -79.043001 -36.886741 -514.85108 0 1133000 -514.85165 -514.85165 4.0378532 6.6418113 0.11698084 5.3547676 -514.85165 0 1133100 -514.85166 -514.85166 0.27943203 0.6365191 0.28218459 -0.080407595 -514.85166 0 1133200 -514.85166 -514.85166 -0.012257332 0.073984591 -0.42700679 0.31625021 -514.85166 0 1133300 -514.85166 -514.85166 -0.019729177 -0.069621516 0.017585956 -0.0071519702 -514.85166 0 1133400 -514.85166 -514.85166 -0.00054176497 -0.00047173958 -0.00055827565 -0.00059527969 -514.85166 0 1133500 -514.85166 -514.85166 -1.5802522e-06 5.9053616e-08 -6.3299305e-06 1.5301201e-06 -514.85166 0 1133591 -514.85166 -514.85166 2.1571238e-09 1.7181997e-09 2.5246304e-09 2.2285413e-09 -514.85166 0 Loop time of 1.07838 on 1 procs for 723 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.847982422 -514.851663111 -514.851663111 Force two-norm initial, final = 0.708053 4.17135e-12 Force max component initial, final = 0.659606 1.99721e-12 Final line search alpha, max atom move = 1 1.99721e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90976 | 0.90976 | 0.90976 | 0.0 | 84.36 Neigh | 0.055349 | 0.055349 | 0.055349 | 0.0 | 5.13 Comm | 0.029383 | 0.029383 | 0.029383 | 0.0 | 2.72 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.07 Other | | 0.08293 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133591 -514.99518 -514.99518 -280.5258 182.07208 -116.40232 -907.24717 -514.99518 0 1133600 -514.998 -514.998 176.18051 -339.35163 750.29688 117.59627 -514.998 0 1133700 -514.99919 -514.99919 -6.6562889 -6.9101094 -7.8834093 -5.1753479 -514.99919 0 1133800 -514.9992 -514.9992 -0.029460924 -0.34973308 0.15964741 0.1017029 -514.9992 0 1133900 -514.9992 -514.9992 0.03873118 0.092533436 0.045275249 -0.021615145 -514.9992 0 1133963 -514.9992 -514.9992 -0.034653632 -0.062729112 -0.014363229 -0.026868556 -514.9992 0 Loop time of 0.607751 on 1 procs for 372 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.995179426 -514.999195482 -514.999195482 Force two-norm initial, final = 0.778469 5.88193e-05 Force max component initial, final = 0.717697 4.96e-05 Final line search alpha, max atom move = 1 4.96e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49829 | 0.49829 | 0.49829 | 0.0 | 81.99 Neigh | 0.053321 | 0.053321 | 0.053321 | 0.0 | 8.77 Comm | 0.015234 | 0.015234 | 0.015234 | 0.0 | 2.51 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.07 Other | | 0.04039 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24787 ave 24787 max 24787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24787 Ave neighs/atom = 213.681 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133963 -515.15165 -515.15165 -255.95222 269.8247 -119.30408 -918.37729 -515.15165 0 1134000 -515.15526 -515.15526 -14.900449 -9.086295 -15.812868 -19.802184 -515.15526 0 1134100 -515.15547 -515.15547 -3.1326877 3.6077988 -0.24185458 -12.764008 -515.15547 0 1134200 -515.15548 -515.15548 0.05298091 3.9431505 -2.0538949 -1.7303129 -515.15548 0 1134300 -515.15548 -515.15548 -0.22607825 0.026539156 -0.6659468 -0.038827112 -515.15548 0 1134400 -515.15548 -515.15548 0.030314847 0.0068608886 0.020416874 0.063666777 -515.15548 0 1134500 -515.15548 -515.15548 0.00027036767 0.00025748601 0.00036504196 0.00018857503 -515.15548 0 1134506 -515.15548 -515.15548 0.00011850274 -3.2787227e-05 0.00023072079 0.00015757465 -515.15548 0 Loop time of 0.705917 on 1 procs for 543 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.151651101 -515.155476136 -515.155476136 Force two-norm initial, final = 0.802084 2.31143e-07 Force max component initial, final = 0.726237 1.82404e-07 Final line search alpha, max atom move = 1 1.82404e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59611 | 0.59611 | 0.59611 | 0.0 | 84.45 Neigh | 0.028163 | 0.028163 | 0.028163 | 0.0 | 3.99 Comm | 0.021443 | 0.021443 | 0.021443 | 0.0 | 3.04 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.10 Other | | 0.05938 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24814 ave 24814 max 24814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24814 Ave neighs/atom = 213.914 Neighbor list builds = 51 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 : 1134506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134506 -515.3064 -515.3064 -217.48776 332.83386 -111.68982 -873.60731 -515.3064 0 1134600 -515.30958 -515.30958 8.3408703 11.601947 -11.991745 25.412409 -515.30958 0 1134700 -515.30962 -515.30962 -0.01060554 -0.08046315 -0.17023676 0.21888329 -515.30962 0 1134800 -515.30962 -515.30962 -0.5178036 -0.59180022 -0.71547873 -0.24613184 -515.30962 0 1134900 -515.30962 -515.30962 0.080913681 -0.53104817 0.76682666 0.0069625509 -515.30962 0 1135000 -515.30962 -515.30962 0.0048000992 0.022083078 -0.017540612 0.0098578316 -515.30962 0 1135100 -515.30962 -515.30962 0.0028182185 -0.00050016649 0.003362147 0.005592675 -515.30962 0 1135200 -515.30962 -515.30962 6.2489277e-05 7.8944118e-05 0.00012884099 -2.0317273e-05 -515.30962 0 1135300 -515.30962 -515.30962 5.0775072e-08 -1.9832513e-07 4.6884769e-07 -1.1819735e-07 -515.30962 0 1135352 -515.30962 -515.30962 -2.3770543e-09 8.5785154e-09 -4.6531857e-08 3.0822179e-08 -515.30962 0 Loop time of 1.04504 on 1 procs for 846 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 = -515.306398429 -515.309621622 -515.309621622 Force two-norm initial, final = 0.779537 4.49805e-11 Force max component initial, final = 0.690616 3.67784e-11 Final line search alpha, max atom move = 1 3.67784e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88582 | 0.88582 | 0.88582 | 0.0 | 84.76 Neigh | 0.04236 | 0.04236 | 0.04236 | 0.0 | 4.05 Comm | 0.030125 | 0.030125 | 0.030125 | 0.0 | 2.88 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.08 Other | | 0.08562 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135352 -515.44746 -515.44746 -173.74621 350.80164 -94.279519 -777.76075 -515.44746 0 1135400 -515.44974 -515.44974 126.25868 194.50633 71.871657 112.39804 -515.44974 0 1135500 -515.44983 -515.44983 -2.0149998 2.650086 -9.5157399 0.82065454 -515.44983 0 1135600 -515.44984 -515.44984 -0.051013172 0.29293829 -2.6611237 2.2151459 -515.44984 0 1135700 -515.44984 -515.44984 0.39192272 2.0414712 1.7007645 -2.5664675 -515.44984 0 1135800 -515.44984 -515.44984 -1.9663484e-05 0.012177398 -0.0071974422 -0.0050389462 -515.44984 0 1135900 -515.44984 -515.44984 6.9545673e-05 0.0008658246 -0.0021106732 0.0014534856 -515.44984 0 1135929 -515.44984 -515.44984 -0.00014520394 -0.00064556284 -0.00040237858 0.00061232961 -515.44984 0 Loop time of 0.751147 on 1 procs for 577 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.447458613 -515.4498361 -515.4498361 Force two-norm initial, final = 0.70765 7.97709e-07 Force max component initial, final = 0.61469 5.10002e-07 Final line search alpha, max atom move = 1 5.10002e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62609 | 0.62609 | 0.62609 | 0.0 | 83.35 Neigh | 0.039898 | 0.039898 | 0.039898 | 0.0 | 5.31 Comm | 0.02273 | 0.02273 | 0.02273 | 0.0 | 3.03 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.10 Other | | 0.06153 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24855 ave 24855 max 24855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24855 Ave neighs/atom = 214.267 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135929 -515.56336 -515.56336 -134.03393 308.76587 -71.991279 -638.87638 -515.56336 0 1136000 -515.56482 -515.56482 -11.492048 -0.89115491 -2.5027971 -31.082192 -515.56482 0 1136100 -515.56485 -515.56485 2.2272837 2.3598715 3.200811 1.1211684 -515.56485 0 1136200 -515.56485 -515.56485 -0.11658082 -0.26592152 0.39019477 -0.47401572 -515.56485 0 1136300 -515.56485 -515.56485 0.012651775 -0.24175087 0.234895 0.044811192 -515.56485 0 1136400 -515.56485 -515.56485 -0.00027749567 0.00020343135 -0.00085061643 -0.00018530195 -515.56485 0 1136493 -515.56485 -515.56485 9.3983369e-07 3.8110591e-06 -1.5113277e-06 5.1976973e-07 -515.56485 0 Loop time of 0.740803 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 = -515.563362915 -515.564847039 -515.564847039 Force two-norm initial, final = 0.5857 6.95487e-09 Force max component initial, final = 0.504829 3.01044e-09 Final line search alpha, max atom move = 1 3.01044e-09 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61749 | 0.61749 | 0.61749 | 0.0 | 83.35 Neigh | 0.03835 | 0.03835 | 0.03835 | 0.0 | 5.18 Comm | 0.022441 | 0.022441 | 0.022441 | 0.0 | 3.03 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.10 Other | | 0.06163 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24853 ave 24853 max 24853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24853 Ave neighs/atom = 214.25 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136493 -515.64455 -515.64455 -99.851534 211.04474 -44.777641 -465.8217 -515.64455 0 1136500 -515.645 -515.645 39.884719 42.03348 22.231469 55.389209 -515.645 0 1136600 -515.64527 -515.64527 -7.830031 -1.2925911 -13.146432 -9.0510701 -515.64527 0 1136700 -515.64527 -515.64527 -2.3270242 -5.6807236 -0.42827115 -0.8720779 -515.64527 0 1136800 -515.64527 -515.64527 1.097289 2.5042194 0.68450979 0.10313788 -515.64527 0 1136900 -515.64527 -515.64527 0.026826304 0.24279478 -0.13956682 -0.022749052 -515.64527 0 1137000 -515.64527 -515.64527 0.0007226983 0.00074323118 0.0028374923 -0.0014126286 -515.64527 0 1137100 -515.64527 -515.64527 0.00056484898 0.0004209453 0.00059305915 0.00068054249 -515.64527 0 1137106 -515.64527 -515.64527 0.00073329874 0.0017432027 0.00079863741 -0.00034194387 -515.64527 0 Loop time of 0.744674 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 = -515.644554182 -515.645268007 -515.645268007 Force two-norm initial, final = 0.420072 1.59907e-06 Force max component initial, final = 0.368034 1.37694e-06 Final line search alpha, max atom move = 1 1.37694e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63881 | 0.63881 | 0.63881 | 0.0 | 85.78 Neigh | 0.022568 | 0.022568 | 0.022568 | 0.0 | 3.03 Comm | 0.021057 | 0.021057 | 0.021057 | 0.0 | 2.83 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.09 Other | | 0.06144 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24847 ave 24847 max 24847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24847 Ave neighs/atom = 214.198 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 : 1137106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137106 -515.68445 -515.68445 -69.384789 73.211318 -12.335484 -269.0302 -515.68445 0 1137200 -515.68464 -515.68464 2.9687659 0.35857404 12.294217 -3.7464932 -515.68464 0 1137300 -515.68465 -515.68465 -2.3003296 -0.50827967 -1.1808668 -5.2118423 -515.68465 0 1137400 -515.68465 -515.68465 -1.598689 -0.56654514 -3.8098861 -0.41963563 -515.68465 0 1137500 -515.68465 -515.68465 -0.055830718 -0.23729137 -0.1125685 0.18236771 -515.68465 0 1137600 -515.68465 -515.68465 -0.006637176 -0.070619489 0.052557551 -0.0018495895 -515.68465 0 1137700 -515.68465 -515.68465 -0.00087826625 0.0083766159 -0.0073394128 -0.0036720019 -515.68465 0 1137779 -515.68465 -515.68465 0.00012241569 0.00022492076 0.00015668271 -1.4356381e-05 -515.68465 0 Loop time of 0.942646 on 1 procs for 673 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.684447147 -515.684646614 -515.684646614 Force two-norm initial, final = 0.227191 3.30805e-07 Force max component initial, final = 0.212535 1.77668e-07 Final line search alpha, max atom move = 1 1.77668e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79159 | 0.79159 | 0.79159 | 0.0 | 83.98 Neigh | 0.040243 | 0.040243 | 0.040243 | 0.0 | 4.27 Comm | 0.028442 | 0.028442 | 0.028442 | 0.0 | 3.02 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.10 Other | | 0.08125 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24884 ave 24884 max 24884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24884 Ave neighs/atom = 214.517 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137779 -515.68016 -515.68016 -40.844116 -83.836051 23.556148 -62.252445 -515.68016 0 1137800 -515.68018 -515.68018 1.3220909 1.96932 -2.9684013 4.9653541 -515.68018 0 1137900 -515.68018 -515.68018 -0.0075796407 -0.043482312 -0.47215385 0.49289724 -515.68018 0 1138000 -515.68018 -515.68018 0.053271054 0.59995028 -0.56187938 0.12174226 -515.68018 0 1138098 -515.68018 -515.68018 0.0042746331 -0.010681145 0.0010890503 0.022415994 -515.68018 0 Loop time of 0.37509 on 1 procs for 319 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.68016183 -515.680180663 -515.680180663 Force two-norm initial, final = 0.0866113 3.88875e-05 Force max component initial, final = 0.0662271 1.77076e-05 Final line search alpha, max atom move = 1 1.77076e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32645 | 0.32645 | 0.32645 | 0.0 | 87.03 Neigh | 0.0071008 | 0.0071008 | 0.0071008 | 0.0 | 1.89 Comm | 0.010388 | 0.010388 | 0.010388 | 0.0 | 2.77 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.09 Other | | 0.03076 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24864 ave 24864 max 24864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24864 Ave neighs/atom = 214.345 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 : 1138098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138098 -515.63281 -515.63281 -12.226352 -236.50033 60.133183 139.68809 -515.63281 0 1138100 -515.63283 -515.63283 -91.693773 -61.544976 -133.53711 -79.999235 -515.63283 0 1138200 -515.63299 -515.63299 -1.8178554 -2.020002 -2.4774705 -0.95609371 -515.63299 0 1138300 -515.63299 -515.63299 -0.083171469 0.090114881 0.26778067 -0.60740996 -515.63299 0 1138400 -515.63299 -515.63299 0.0078432393 0.019198295 0.024663733 -0.02033231 -515.63299 0 1138500 -515.63299 -515.63299 1.8831845e-07 0.00017041047 -0.00018512676 1.5281248e-05 -515.63299 0 1138527 -515.63299 -515.63299 -2.1243246e-08 -5.4185827e-08 2.6009542e-07 -2.6963933e-07 -515.63299 0 Loop time of 0.505329 on 1 procs for 429 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.632813002 -515.632990391 -515.632990391 Force two-norm initial, final = 0.23141 3.35546e-10 Force max component initial, final = 0.186821 2.12986e-10 Final line search alpha, max atom move = 1 2.12986e-10 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43617 | 0.43617 | 0.43617 | 0.0 | 86.31 Neigh | 0.013106 | 0.013106 | 0.013106 | 0.0 | 2.59 Comm | 0.014152 | 0.014152 | 0.014152 | 0.0 | 2.80 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.08 Other | | 0.04135 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24884 ave 24884 max 24884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24884 Ave neighs/atom = 214.517 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 : 1138527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138527 -515.54732 -515.54732 19.993302 -360.56854 95.32322 325.22523 -515.54732 0 1138600 -515.54793 -515.54793 -3.1712262 -2.2685975 -5.1984317 -2.0466495 -515.54793 0 1138700 -515.54793 -515.54793 0.14850831 -0.20122721 -0.98982255 1.6365747 -515.54793 0 1138800 -515.54793 -515.54793 0.67719616 0.93745509 0.22033068 0.87380271 -515.54793 0 1138900 -515.54793 -515.54793 0.016064569 -0.040465651 0.035497907 0.053161451 -515.54793 0 1139000 -515.54793 -515.54793 0.0012955883 0.0024982697 0.0040456887 -0.0026571934 -515.54793 0 1139100 -515.54793 -515.54793 2.6312479e-05 1.9618121e-05 2.6049361e-05 3.3269953e-05 -515.54793 0 1139176 -515.54793 -515.54793 1.9259854e-06 3.1261519e-06 4.8202548e-07 2.1697789e-06 -515.54793 0 Loop time of 0.775134 on 1 procs for 649 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.547319909 -515.547931883 -515.547931883 Force two-norm initial, final = 0.407543 3.04544e-09 Force max component initial, final = 0.28483 2.47005e-09 Final line search alpha, max atom move = 1 2.47005e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6656 | 0.6656 | 0.6656 | 0.0 | 85.87 Neigh | 0.021903 | 0.021903 | 0.021903 | 0.0 | 2.83 Comm | 0.022768 | 0.022768 | 0.022768 | 0.0 | 2.94 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.10 Other | | 0.06395 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24849 ave 24849 max 24849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24849 Ave neighs/atom = 214.216 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139176 -515.43182 -515.43182 59.877207 -435.19973 127.69873 487.13262 -515.43182 0 1139200 -515.43295 -515.43295 8.4274207 -19.805363 28.161555 16.92607 -515.43295 0 1139300 -515.43304 -515.43304 0.29098905 2.5123558 3.5539343 -5.1933229 -515.43304 0 1139400 -515.43304 -515.43304 -0.73157067 1.7363172 -1.3514966 -2.5795325 -515.43304 0 1139500 -515.43304 -515.43304 -0.13073446 -0.082243578 0.073160998 -0.38312081 -515.43304 0 1139600 -515.43304 -515.43304 -0.0029903737 -0.0031107055 -0.0029494885 -0.0029109273 -515.43304 0 1139700 -515.43304 -515.43304 7.3214544e-07 7.2683518e-07 5.8391923e-07 8.8568191e-07 -515.43304 0 1139727 -515.43304 -515.43304 -5.8549436e-06 -5.7180982e-06 -5.5630763e-06 -6.2836564e-06 -515.43304 0 Loop time of 0.648789 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 = -515.431822447 -515.433040168 -515.433040168 Force two-norm initial, final = 0.549217 8.44953e-09 Force max component initial, final = 0.384825 4.96336e-09 Final line search alpha, max atom move = 1 4.96336e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55562 | 0.55562 | 0.55562 | 0.0 | 85.64 Neigh | 0.021494 | 0.021494 | 0.021494 | 0.0 | 3.31 Comm | 0.018382 | 0.018382 | 0.018382 | 0.0 | 2.83 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.07 Other | | 0.05267 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24854 ave 24854 max 24854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24854 Ave neighs/atom = 214.259 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139727 -515.29675 -515.29675 105.96524 -452.9461 151.17695 619.66488 -515.29675 0 1139800 -515.2986 -515.2986 -4.740055 -1.4388884 -5.5905532 -7.1907232 -515.2986 0 1139900 -515.29861 -515.29861 1.5041289 0.87464467 2.232741 1.4050011 -515.29861 0 1140000 -515.29862 -515.29862 1.0269783 1.6203755 2.6314358 -1.1708763 -515.29862 0 1140100 -515.29862 -515.29862 0.7645095 0.96635069 0.10194532 1.2252325 -515.29862 0 1140200 -515.29862 -515.29862 0.0076700241 0.0039239644 0.0018010471 0.017285061 -515.29862 0 1140300 -515.29862 -515.29862 1.3606756e-06 -1.0956652e-05 2.6404851e-05 -1.1366172e-05 -515.29862 0 1140400 -515.29862 -515.29862 -6.1146628e-08 -3.0314632e-07 1.8523937e-07 -6.5532932e-08 -515.29862 0 1140500 -515.29862 -515.29862 -3.8729782e-09 -5.9780449e-09 -1.4986433e-10 -5.4910254e-09 -515.29862 0 1140512 -515.29862 -515.29862 9.9550227e-10 -4.1251994e-10 1.364888e-10 3.2625379e-09 -515.29862 0 Loop time of 1.48521 on 1 procs for 785 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.296750519 -515.298615637 -515.298615637 Force two-norm initial, final = 0.647115 5.60868e-12 Force max component initial, final = 0.489566 2.57724e-12 Final line search alpha, max atom move = 1 2.57724e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2848 | 1.2848 | 1.2848 | 0.0 | 86.50 Neigh | 0.020563 | 0.020563 | 0.020563 | 0.0 | 1.38 Comm | 0.029081 | 0.029081 | 0.029081 | 0.0 | 1.96 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.07 Other | | 0.1496 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24842 ave 24842 max 24842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24842 Ave neighs/atom = 214.155 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140512 -515.15363 -515.15363 156.08939 -414.37626 161.41255 721.23187 -515.15363 0 1140600 -515.15603 -515.15603 5.4653945 29.329225 -11.864633 -1.0684085 -515.15603 0 1140700 -515.15606 -515.15606 -0.92552925 -1.182884 -0.77230349 -0.82140028 -515.15606 0 1140800 -515.15606 -515.15606 -0.33552492 -0.32517861 -0.27733916 -0.40405698 -515.15606 0 1140900 -515.15606 -515.15606 -0.0036945312 -0.0055368529 -0.013034898 0.0074881569 -515.15606 0 1140919 -515.15606 -515.15606 0.075412813 0.11512731 0.035994529 0.075116597 -515.15606 0 Loop time of 0.933422 on 1 procs for 407 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.153627113 -515.15605878 -515.15605878 Force two-norm initial, final = 0.702381 0.000112578 Force max component initial, final = 0.569888 9.10052e-05 Final line search alpha, max atom move = 1 9.10052e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74063 | 0.74063 | 0.74063 | 0.0 | 79.35 Neigh | 0.071832 | 0.071832 | 0.071832 | 0.0 | 7.70 Comm | 0.018298 | 0.018298 | 0.018298 | 0.0 | 1.96 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.05 Other | | 0.102 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24846 ave 24846 max 24846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24846 Ave neighs/atom = 214.19 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140919 -515.01389 -515.01389 204.63473 -329.30462 158.87146 784.33736 -515.01389 0 1141000 -515.01667 -515.01667 -5.4360227 -21.105679 -6.3817306 11.179341 -515.01667 0 1141100 -515.01668 -515.01668 -1.5492689 -4.5287302 -1.4792626 1.3601863 -515.01668 0 1141200 -515.01668 -515.01668 -0.45681736 2.8423624 -3.0929093 -1.1199052 -515.01668 0 1141300 -515.01668 -515.01668 -0.019572076 0.0086297579 -0.035783964 -0.031562021 -515.01668 0 1141400 -515.01668 -515.01668 -0.0035633518 0.014224606 -0.01250179 -0.012412871 -515.01668 0 1141500 -515.01668 -515.01668 -0.00042356157 -0.0003852359 -0.0011987202 0.00031327135 -515.01668 0 1141600 -515.01668 -515.01668 -8.7463406e-07 -4.5682679e-07 -9.6549575e-08 -2.0705258e-06 -515.01668 0 1141673 -515.01668 -515.01668 -8.2539107e-08 -1.4461877e-07 -4.0706889e-08 -6.2291663e-08 -515.01668 0 Loop time of 1.77455 on 1 procs for 754 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.013894256 -515.016681912 -515.016681912 Force two-norm initial, final = 0.718124 1.56139e-10 Force max component initial, final = 0.619876 1.14341e-10 Final line search alpha, max atom move = 1 1.14341e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4878 | 1.4878 | 1.4878 | 0.0 | 83.84 Neigh | 0.057128 | 0.057128 | 0.057128 | 0.0 | 3.22 Comm | 0.058325 | 0.058325 | 0.058325 | 0.0 | 3.29 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.06 Other | | 0.1701 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24834 ave 24834 max 24834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24834 Ave neighs/atom = 214.086 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 : 1141673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141673 -514.88764 -514.88764 239.71635 -220.07071 145.03838 794.18138 -514.88764 0 1141700 -514.89011 -514.89011 -30.862519 -97.365128 52.391833 -47.614262 -514.89011 0 1141800 -514.89043 -514.89043 4.7961059 4.8428678 2.6897908 6.8556593 -514.89043 0 1141900 -514.89043 -514.89043 1.1113178 2.6507923 2.7996711 -2.11651 -514.89043 0 1142000 -514.89044 -514.89044 0.52999754 -0.15403738 0.65098185 1.0930481 -514.89044 0 1142100 -514.89044 -514.89044 0.00672226 -0.011020255 -0.014235455 0.04542249 -514.89044 0 1142200 -514.89044 -514.89044 6.3860284e-05 -0.00012344994 -0.00012801524 0.00044304603 -514.89044 0 1142240 -514.89044 -514.89044 -0.00039657139 -0.00043217808 -0.00035942018 -0.0003981159 -514.89044 0 Loop time of 1.33236 on 1 procs for 567 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.887636221 -514.890435215 -514.890435215 Force two-norm initial, final = 0.694189 5.57529e-07 Force max component initial, final = 0.627819 3.4178e-07 Final line search alpha, max atom move = 1 3.4178e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.098 | 1.098 | 1.098 | 0.0 | 82.41 Neigh | 0.038276 | 0.038276 | 0.038276 | 0.0 | 2.87 Comm | 0.036675 | 0.036675 | 0.036675 | 0.0 | 2.75 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.07 Other | | 0.1584 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 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 : 1142240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142240 -514.78247 -514.78247 251.00128 -112.84529 121.24014 744.609 -514.78247 0 1142300 -514.7848 -514.7848 -22.574501 128.86425 -98.063285 -98.524473 -514.7848 0 1142400 -514.78489 -514.78489 5.3737537 3.9999831 13.088152 -0.96687443 -514.78489 0 1142500 -514.78489 -514.78489 0.27931767 0.34427154 0.32103898 0.17264248 -514.78489 0 1142600 -514.78489 -514.78489 0.0015724244 0.013682125 -0.011725196 0.0027603448 -514.78489 0 1142614 -514.78489 -514.78489 1.2830474e-05 6.9128558e-05 -4.7928512e-06 -2.5844283e-05 -514.78489 0 Loop time of 1.07353 on 1 procs for 374 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.782473015 -514.784888112 -514.784888112 Force two-norm initial, final = 0.631556 1.82336e-06 Force max component initial, final = 0.58881 4.39406e-07 Final line search alpha, max atom move = 1 4.39406e-07 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81068 | 0.81068 | 0.81068 | 0.0 | 75.52 Neigh | 0.1025 | 0.1025 | 0.1025 | 0.0 | 9.55 Comm | 0.02076 | 0.02076 | 0.02076 | 0.0 | 1.93 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.04 Other | | 0.1391 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142614 -514.70324 -514.70324 229.07771 -39.589104 90.579635 636.24259 -514.70324 0 1142700 -514.70493 -514.70493 9.3688147 1.6059366 23.355064 3.145443 -514.70493 0 1142800 -514.70495 -514.70495 -2.4424629 -5.4908093 1.2005523 -3.0371318 -514.70495 0 1142900 -514.70495 -514.70495 1.577992 0.47172058 -1.2300983 5.4923537 -514.70495 0 1143000 -514.70495 -514.70495 -0.14059906 -0.34469122 -0.12581333 0.048707371 -514.70495 0 1143100 -514.70495 -514.70495 0.038476337 0.054901502 -0.0037109606 0.064238469 -514.70495 0 1143200 -514.70495 -514.70495 -0.019916394 -0.004092764 0.011084714 -0.066741131 -514.70495 0 1143300 -514.70495 -514.70495 -0.0011407823 -0.00096688098 -0.00085716818 -0.0015982979 -514.70495 0 1143313 -514.70495 -514.70495 -4.0902503e-06 -0.0041547012 0.00026898252 0.003873448 -514.70495 0 Loop time of 1.11766 on 1 procs for 699 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.703242431 -514.704948675 -514.704948675 Force two-norm initial, final = 0.530889 4.74194e-06 Force max component initial, final = 0.50328 3.28739e-06 Final line search alpha, max atom move = 1 3.28739e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92241 | 0.92241 | 0.92241 | 0.0 | 82.53 Neigh | 0.069609 | 0.069609 | 0.069609 | 0.0 | 6.23 Comm | 0.026084 | 0.026084 | 0.026084 | 0.0 | 2.33 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.07 Other | | 0.09859 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24808 ave 24808 max 24808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24808 Ave neighs/atom = 213.862 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143313 -514.65234 -514.65234 177.15174 -5.1607314 57.480465 479.13547 -514.65234 0 1143400 -514.65322 -514.65322 -0.41160567 -13.780626 16.507398 -3.961589 -514.65322 0 1143500 -514.65324 -514.65324 -0.029230205 -0.005773602 -0.20379903 0.12188202 -514.65324 0 1143600 -514.65324 -514.65324 -0.52217557 -0.77116164 -0.67927197 -0.11609309 -514.65324 0 1143700 -514.65324 -514.65324 -0.27973371 -0.28786632 -0.32001039 -0.2313244 -514.65324 0 1143800 -514.65324 -514.65324 0.00024278295 0.00017764922 -0.00036754914 0.00091824879 -514.65324 0 1143900 -514.65324 -514.65324 -1.2725838e-06 1.1641483e-06 -1.6376081e-06 -3.3442917e-06 -514.65324 0 1144000 -514.65324 -514.65324 8.5461429e-08 8.5189782e-09 1.2064909e-07 1.2721622e-07 -514.65324 0 1144019 -514.65324 -514.65324 -1.7867547e-09 2.5021809e-09 2.5631637e-09 -1.0425609e-08 -514.65324 0 Loop time of 0.965934 on 1 procs for 706 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.652344652 -514.653239128 -514.653239128 Force two-norm initial, final = 0.395235 1.54745e-11 Force max component initial, final = 0.379117 8.24928e-12 Final line search alpha, max atom move = 1 8.24928e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82194 | 0.82194 | 0.82194 | 0.0 | 85.09 Neigh | 0.029611 | 0.029611 | 0.029611 | 0.0 | 3.07 Comm | 0.023692 | 0.023692 | 0.023692 | 0.0 | 2.45 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.07 Other | | 0.08983 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144019 -514.63046 -514.63046 108.92097 9.1390705 26.317866 291.30597 -514.63046 0 1144100 -514.63072 -514.63072 -7.372169 -15.941933 14.34655 -20.521125 -514.63072 0 1144200 -514.63072 -514.63072 -2.1841501 -2.8855168 -1.2504107 -2.4165227 -514.63072 0 1144300 -514.63072 -514.63072 -0.27660615 -0.29972954 -0.14632702 -0.38376189 -514.63072 0 1144400 -514.63072 -514.63072 -0.00057315219 0.042499486 0.020343829 -0.064562772 -514.63072 0 1144500 -514.63072 -514.63072 -2.3869991e-05 -2.7529184e-05 -2.5875463e-05 -1.8205326e-05 -514.63072 0 1144600 -514.63072 -514.63072 2.4217814e-07 -4.9886306e-08 6.3574681e-08 7.1284606e-07 -514.63072 0 1144611 -514.63072 -514.63072 -3.4599402e-09 -2.0244761e-08 3.2976058e-11 9.831964e-09 -514.63072 0 Loop time of 0.892972 on 1 procs for 592 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.630455403 -514.630723255 -514.630723255 Force two-norm initial, final = 0.236818 9.77027e-11 Force max component initial, final = 0.230549 2.59143e-11 Final line search alpha, max atom move = 1 2.59143e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76256 | 0.76256 | 0.76256 | 0.0 | 85.40 Neigh | 0.018886 | 0.018886 | 0.018886 | 0.0 | 2.11 Comm | 0.019796 | 0.019796 | 0.019796 | 0.0 | 2.22 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.06 Other | | 0.09102 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24771 ave 24771 max 24771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24771 Ave neighs/atom = 213.543 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 : 1144611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144611 -514.63737 -514.63737 35.83654 20.090697 -1.2529578 88.671881 -514.63737 0 1144700 -514.6374 -514.6374 -7.3752741 0.05061659 -13.047542 -9.1288971 -514.6374 0 1144800 -514.6374 -514.6374 -0.18653014 -0.27599904 -0.035383213 -0.24820818 -514.6374 0 1144900 -514.6374 -514.6374 0.019026911 0.029593006 0.014951174 0.012536552 -514.6374 0 1145000 -514.6374 -514.6374 -3.3925326e-05 9.5643822e-06 3.8688684e-05 -0.00015002904 -514.6374 0 1145100 -514.6374 -514.6374 -8.9268657e-08 1.3656399e-07 -3.0237291e-07 -1.0199705e-07 -514.6374 0 1145156 -514.6374 -514.6374 -3.0475609e-08 -4.3271304e-08 -4.7041968e-08 -1.1135544e-09 -514.6374 0 Loop time of 0.738553 on 1 procs for 545 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.637372298 -514.637401109 -514.637401109 Force two-norm initial, final = 0.0752066 5.92955e-11 Force max component initial, final = 0.070187 3.72367e-11 Final line search alpha, max atom move = 1 3.72367e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6444 | 0.6444 | 0.6444 | 0.0 | 87.25 Neigh | 0.010262 | 0.010262 | 0.010262 | 0.0 | 1.39 Comm | 0.020116 | 0.020116 | 0.020116 | 0.0 | 2.72 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.09 Other | | 0.06296 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24779 ave 24779 max 24779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24779 Ave neighs/atom = 213.612 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 : 1145156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145156 -514.6725 -514.6725 -45.274544 17.496275 -29.925098 -123.39481 -514.6725 0 1145200 -514.67274 -514.67274 4.0755022 4.3916151 2.8460504 4.9888411 -514.67274 0 1145300 -514.67274 -514.67274 0.12049648 0.012275675 -1.9389881 2.2882019 -514.67274 0 1145400 -514.67275 -514.67275 -0.28450811 -0.72099469 -0.28160195 0.14907231 -514.67275 0 1145500 -514.67275 -514.67275 -0.047044848 -0.11378785 0.46157044 -0.48891713 -514.67275 0 1145600 -514.67275 -514.67275 -0.0014701904 -0.027978649 0.084294992 -0.060726914 -514.67275 0 1145700 -514.67275 -514.67275 -0.0077739989 0.01011755 -0.068539102 0.035099555 -514.67275 0 1145800 -514.67275 -514.67275 0.00043976166 0.00055868711 0.00056042256 0.0002001753 -514.67275 0 1145900 -514.67275 -514.67275 -4.5225417e-07 6.1825565e-06 6.1078007e-06 -1.364712e-05 -514.67275 0 1146000 -514.67275 -514.67275 6.9629286e-08 1.3760286e-07 5.2045988e-08 1.9239007e-08 -514.67275 0 1146010 -514.67275 -514.67275 2.2250428e-08 2.8153766e-08 3.1136756e-08 7.4607611e-09 -514.67275 0 Loop time of 1.06967 on 1 procs for 854 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.672497536 -514.672745255 -514.672745255 Force two-norm initial, final = 0.122979 3.41835e-11 Force max component initial, final = 0.0976738 2.46444e-11 Final line search alpha, max atom move = 1 2.46444e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93803 | 0.93803 | 0.93803 | 0.0 | 87.69 Neigh | 0.016474 | 0.016474 | 0.016474 | 0.0 | 1.54 Comm | 0.02854 | 0.02854 | 0.02854 | 0.0 | 2.67 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.08 Other | | 0.08552 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 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 : 1146010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146010 -514.73493 -514.73493 -125.85131 15.128746 -60.562483 -332.1202 -514.73493 0 1146100 -514.7358 -514.7358 3.827014 -3.9282797 3.8940632 11.515259 -514.7358 0 1146200 -514.7358 -514.7358 -0.80819319 -1.6962642 3.2985346 -4.02685 -514.7358 0 1146300 -514.7358 -514.7358 -0.45590821 -0.31517665 -0.061227656 -0.99132034 -514.7358 0 1146400 -514.7358 -514.7358 -0.36102433 0.36233683 -0.5277371 -0.91767271 -514.7358 0 1146462 -514.7358 -514.7358 -0.002596733 -0.0050103773 0.0048607296 -0.0076405512 -514.7358 0 Loop time of 0.6455 on 1 procs for 452 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.734930106 -514.735801815 -514.735801815 Force two-norm initial, final = 0.293461 2.26259e-05 Force max component initial, final = 0.262869 6.0473e-06 Final line search alpha, max atom move = 1 6.0473e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5617 | 0.5617 | 0.5617 | 0.0 | 87.02 Neigh | 0.021924 | 0.021924 | 0.021924 | 0.0 | 3.40 Comm | 0.015846 | 0.015846 | 0.015846 | 0.0 | 2.45 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.07 Other | | 0.04549 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 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 : 1146462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146462 -514.82314 -514.82314 -187.58681 43.108262 -90.451193 -515.41749 -514.82314 0 1146500 -514.82468 -514.82468 10.373441 43.273138 5.0192363 -17.172051 -514.82468 0 1146600 -514.82482 -514.82482 -19.20181 27.00534 -30.323728 -54.287043 -514.82482 0 1146700 -514.82483 -514.82483 -0.79884796 3.9246537 -4.0354451 -2.2857524 -514.82483 0 1146800 -514.82483 -514.82483 0.69802783 1.1127749 0.99347935 -0.012170766 -514.82483 0 1146900 -514.82483 -514.82483 -0.8247845 -0.86246375 -1.6408149 0.028925177 -514.82483 0 1147000 -514.82483 -514.82483 0.12496452 0.06201351 0.26907118 0.04380887 -514.82483 0 1147100 -514.82483 -514.82483 0.090940101 0.044965805 0.21121896 0.016635542 -514.82483 0 1147200 -514.82483 -514.82483 0.020172449 0.017153329 0.023997627 0.019366391 -514.82483 0 1147300 -514.82483 -514.82483 3.1651999e-05 2.3655343e-05 3.9476936e-05 3.1823716e-05 -514.82483 0 1147400 -514.82483 -514.82483 6.9365163e-09 6.3561825e-09 1.9314225e-09 1.2521944e-08 -514.82483 0 1147470 -514.82483 -514.82483 1.6116821e-09 3.2184367e-09 6.0478697e-09 -4.43126e-09 -514.82483 0 Loop time of 1.3717 on 1 procs for 1008 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.823142781 -514.824827784 -514.824827784 Force two-norm initial, final = 0.44683 1.29822e-11 Force max component initial, final = 0.407869 4.78467e-12 Final line search alpha, max atom move = 1 4.78467e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1518 | 1.1518 | 1.1518 | 0.0 | 83.97 Neigh | 0.043117 | 0.043117 | 0.043117 | 0.0 | 3.14 Comm | 0.036005 | 0.036005 | 0.036005 | 0.0 | 2.62 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.08 Other | | 0.1395 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24803 ave 24803 max 24803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24803 Ave neighs/atom = 213.819 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147470 -514.9342 -514.9342 -219.70155 112.06248 -116.45843 -654.70869 -514.9342 0 1147500 -514.9364 -514.9364 10.920969 13.359021 10.150585 9.2533012 -514.9364 0 1147600 -514.9366 -514.9366 0.7857186 3.158518 -0.91272881 0.11136662 -514.9366 0 1147700 -514.9366 -514.9366 -0.016237679 -0.018228303 0.14821318 -0.17869791 -514.9366 0 1147794 -514.9366 -514.9366 0.042556149 0.15098641 0.013125423 -0.036443381 -514.9366 0 Loop time of 0.420756 on 1 procs for 324 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 = -514.934200693 -514.936597791 -514.936597791 Force two-norm initial, final = 0.568418 0.000124875 Force max component initial, final = 0.517959 0.00011941 Final line search alpha, max atom move = 1 0.00011941 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33772 | 0.33772 | 0.33772 | 0.0 | 80.26 Neigh | 0.033974 | 0.033974 | 0.033974 | 0.0 | 8.07 Comm | 0.013814 | 0.013814 | 0.013814 | 0.0 | 3.28 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.09 Other | | 0.03479 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147794 -515.06283 -515.06283 -224.68556 201.75683 -135.60656 -740.20694 -515.06283 0 1147800 -515.06456 -515.06456 -46.46941 -4.3191711 -102.22018 -32.868874 -515.06456 0 1147900 -515.06556 -515.06556 -34.694451 -52.975054 -81.642358 30.534059 -515.06556 0 1148000 -515.06562 -515.06562 3.44155 4.1987942 9.4444673 -3.3186114 -515.06562 0 1148100 -515.06562 -515.06562 -1.9677053 -3.2008503 -0.87703625 -1.8252293 -515.06562 0 1148200 -515.06562 -515.06562 -0.051575329 -0.048470753 0.051679486 -0.15793472 -515.06562 0 1148300 -515.06562 -515.06562 -0.053449173 -0.084389245 0.088987281 -0.16494555 -515.06562 0 1148400 -515.06562 -515.06562 -0.016611397 -0.0097313723 -0.021835694 -0.018267126 -515.06562 0 1148500 -515.06562 -515.06562 0.0031186211 0.0031106497 0.0031397064 0.0031055071 -515.06562 0 1148504 -515.06562 -515.06562 -0.0001508054 -0.00034365183 4.3557628e-05 -0.000152322 -515.06562 0 Loop time of 1.38953 on 1 procs for 710 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.062830702 -515.065624881 -515.065624881 Force two-norm initial, final = 0.65229 3.44975e-07 Force max component initial, final = 0.585428 2.71689e-07 Final line search alpha, max atom move = 1 2.71689e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.159 | 1.159 | 1.159 | 0.0 | 83.41 Neigh | 0.08659 | 0.08659 | 0.08659 | 0.0 | 6.23 Comm | 0.031172 | 0.031172 | 0.031172 | 0.0 | 2.24 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.07 Other | | 0.1117 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24823 ave 24823 max 24823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24823 Ave neighs/atom = 213.991 Neighbor list builds = 134 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148504 -515.2011 -515.2011 -209.03286 291.04932 -147.0437 -771.10419 -515.2011 0 1148600 -515.20389 -515.20389 15.838801 -14.510713 45.714321 16.312796 -515.20389 0 1148700 -515.20391 -515.20391 -2.7003833 -0.80091225 -4.8920066 -2.4082311 -515.20391 0 1148800 -515.20391 -515.20391 0.11813883 0.64796629 0.3621093 -0.65565909 -515.20391 0 1148900 -515.20391 -515.20391 -0.0079368973 -0.016287392 -0.002850909 -0.0046723912 -515.20391 0 1148983 -515.20391 -515.20391 -8.3131645e-07 2.259716e-05 -1.0279301e-05 -1.4811808e-05 -515.20391 0 Loop time of 1.34762 on 1 procs for 479 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.201104862 -515.203906553 -515.203906553 Force two-norm initial, final = 0.696579 2.53837e-08 Force max component initial, final = 0.609688 1.78595e-08 Final line search alpha, max atom move = 1 1.78595e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0472 | 1.0472 | 1.0472 | 0.0 | 77.70 Neigh | 0.069419 | 0.069419 | 0.069419 | 0.0 | 5.15 Comm | 0.06816 | 0.06816 | 0.06816 | 0.0 | 5.06 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.04 Other | | 0.1621 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24845 ave 24845 max 24845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24845 Ave neighs/atom = 214.181 Neighbor list builds = 79 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148983 -515.33898 -515.33898 -179.98605 360.38671 -150.12363 -750.22125 -515.33898 0 1149000 -515.34103 -515.34103 49.859877 160.48842 76.991106 -87.899896 -515.34103 0 1149100 -515.34139 -515.34139 12.319614 38.142372 -11.688546 10.505016 -515.34139 0 1149200 -515.34143 -515.34143 -1.679703 -1.873517 -0.58597037 -2.5796217 -515.34143 0 1149300 -515.34143 -515.34143 1.2292276 6.4428728 0.80911213 -3.5643022 -515.34143 0 1149400 -515.34143 -515.34143 -0.01321878 -0.01752468 -0.034339913 0.012208254 -515.34143 0 1149500 -515.34143 -515.34143 -0.00032711266 -0.0003223642 -0.00039047821 -0.00026849558 -515.34143 0 1149600 -515.34143 -515.34143 -1.1549256e-06 -1.0006766e-05 7.3623916e-06 -8.2040205e-07 -515.34143 0 1149635 -515.34143 -515.34143 7.7296429e-07 8.9583545e-07 1.6107169e-06 -1.8765944e-07 -515.34143 0 Loop time of 1.08205 on 1 procs for 652 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.338978332 -515.341434339 -515.341434339 Force two-norm initial, final = 0.699147 1.49652e-09 Force max component initial, final = 0.593024 1.27305e-09 Final line search alpha, max atom move = 1 1.27305e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86932 | 0.86932 | 0.86932 | 0.0 | 80.34 Neigh | 0.081141 | 0.081141 | 0.081141 | 0.0 | 7.50 Comm | 0.048923 | 0.048923 | 0.048923 | 0.0 | 4.52 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.06 Other | | 0.08179 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149635 -515.46523 -515.46523 -142.04459 393.04312 -141.97784 -677.19905 -515.46523 0 1149700 -515.46702 -515.46702 45.87204 100.8316 -0.36592604 37.150444 -515.46702 0 1149800 -515.46708 -515.46708 -0.031814154 -0.20478129 -0.12348722 0.23282604 -515.46708 0 1149900 -515.46708 -515.46708 0.025872608 0.12675084 -0.065557934 0.016424914 -515.46708 0 1149908 -515.46708 -515.46708 -0.024216593 -0.016332028 -0.024483151 -0.0318346 -515.46708 0 Loop time of 0.353306 on 1 procs for 273 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.465226053 -515.467079918 -515.467079918 Force two-norm initial, final = 0.653636 4.24108e-05 Force max component initial, final = 0.535188 2.51621e-05 Final line search alpha, max atom move = 1 2.51621e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28724 | 0.28724 | 0.28724 | 0.0 | 81.30 Neigh | 0.026437 | 0.026437 | 0.026437 | 0.0 | 7.48 Comm | 0.010702 | 0.010702 | 0.010702 | 0.0 | 3.03 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.08 Other | | 0.02858 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24886 ave 24886 max 24886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24886 Ave neighs/atom = 214.534 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149908 -515.5686 -515.5686 -101.4218 375.51273 -122.81531 -556.96282 -515.5686 0 1150000 -515.56973 -515.56973 15.110203 22.657377 6.8592936 15.813938 -515.56973 0 1150100 -515.56976 -515.56976 -2.4035845 -4.6573478 -4.410834 1.8574284 -515.56976 0 1150200 -515.56976 -515.56976 -0.59837398 -0.76531565 0.36361012 -1.3934164 -515.56976 0 1150300 -515.56976 -515.56976 0.020488444 0.15811702 -0.16958297 0.072931283 -515.56976 0 1150400 -515.56976 -515.56976 3.4718136e-05 0.00058928643 1.2454516e-05 -0.00049758654 -515.56976 0 1150500 -515.56976 -515.56976 4.0910584e-06 -5.92705e-05 2.7805126e-05 4.3738549e-05 -515.56976 0 1150600 -515.56976 -515.56976 2.6313429e-07 -1.1430684e-06 -2.4521188e-06 4.3845901e-06 -515.56976 0 1150700 -515.56976 -515.56976 -1.4679799e-08 -3.2017463e-10 -2.2253969e-08 -2.1465253e-08 -515.56976 0 1150706 -515.56976 -515.56976 -6.0852992e-09 -9.5688783e-09 1.9129053e-10 -8.87831e-09 -515.56976 0 Loop time of 1.2338 on 1 procs for 798 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.56860345 -515.569757075 -515.569757075 Force two-norm initial, final = 0.557269 1.06288e-11 Force max component initial, final = 0.440094 7.55856e-12 Final line search alpha, max atom move = 1 7.55856e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0324 | 1.0324 | 1.0324 | 0.0 | 83.67 Neigh | 0.046622 | 0.046622 | 0.046622 | 0.0 | 3.78 Comm | 0.028 | 0.028 | 0.028 | 0.0 | 2.27 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.07 Other | | 0.1258 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24870 ave 24870 max 24870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24870 Ave neighs/atom = 214.397 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150706 -515.63927 -515.63927 -66.303659 299.49144 -98.082491 -400.31992 -515.63927 0 1150800 -515.63979 -515.63979 12.010749 4.9618292 21.420792 9.6496276 -515.63979 0 1150900 -515.6398 -515.6398 -0.36558828 -0.56717308 0.028373594 -0.55796537 -515.6398 0 1151000 -515.6398 -515.6398 -0.13745263 -0.072853872 -0.21205489 -0.12744914 -515.6398 0 1151100 -515.6398 -515.6398 0.0064224564 -0.01777075 -0.0014083708 0.03844649 -515.6398 0 1151200 -515.6398 -515.6398 1.4782501e-05 -2.3372469e-05 2.9325644e-05 3.8394329e-05 -515.6398 0 1151300 -515.6398 -515.6398 3.6860553e-05 6.7209965e-05 2.3920067e-05 1.9451626e-05 -515.6398 0 1151400 -515.6398 -515.6398 5.6235915e-07 5.2568221e-07 1.6588929e-08 1.1448063e-06 -515.6398 0 1151487 -515.6398 -515.6398 -3.5986357e-09 6.7506243e-09 -1.9973242e-09 -1.5549207e-08 -515.6398 0 Loop time of 1.35309 on 1 procs for 781 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.639270604 -515.639802442 -515.639802442 Force two-norm initial, final = 0.412825 1.54508e-11 Force max component initial, final = 0.316285 1.22863e-11 Final line search alpha, max atom move = 1 1.22863e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1671 | 1.1671 | 1.1671 | 0.0 | 86.25 Neigh | 0.077489 | 0.077489 | 0.077489 | 0.0 | 5.73 Comm | 0.027478 | 0.027478 | 0.027478 | 0.0 | 2.03 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.06 Other | | 0.08004 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24863 ave 24863 max 24863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24863 Ave neighs/atom = 214.336 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151487 -515.67007 -515.67007 -37.382282 174.6457 -68.996262 -217.79628 -515.67007 0 1151500 -515.67017 -515.67017 -24.06726 34.568583 -2.6427613 -104.1276 -515.67017 0 1151600 -515.67019 -515.67019 0.98659668 -2.3970769 3.1221595 2.2347074 -515.67019 0 1151700 -515.6702 -515.6702 -0.011747 -0.021266792 -0.031279005 0.017304797 -515.6702 0 1151800 -515.6702 -515.6702 -7.7804707e-05 3.0628314e-05 -0.00021067256 -5.3369876e-05 -515.6702 0 1151900 -515.6702 -515.6702 9.2049518e-07 -5.971385e-06 6.6450379e-06 2.0878327e-06 -515.6702 0 1152000 -515.6702 -515.6702 6.9508443e-08 2.4606544e-08 1.0715569e-07 7.6763097e-08 -515.6702 0 1152025 -515.6702 -515.6702 -1.7524957e-08 -8.4150902e-09 -2.922598e-08 -1.49338e-08 -515.6702 0 Loop time of 1.10656 on 1 procs for 538 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.67006887 -515.670195108 -515.670195108 Force two-norm initial, final = 0.230636 2.91127e-11 Force max component initial, final = 0.172064 2.30894e-11 Final line search alpha, max atom move = 1 2.30894e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95686 | 0.95686 | 0.95686 | 0.0 | 86.47 Neigh | 0.017786 | 0.017786 | 0.017786 | 0.0 | 1.61 Comm | 0.031116 | 0.031116 | 0.031116 | 0.0 | 2.81 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.05 Other | | 0.1001 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24857 ave 24857 max 24857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24857 Ave neighs/atom = 214.284 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152025 -515.65735 -515.65735 -11.167957 21.506682 -35.641611 -19.368942 -515.65735 0 1152100 -515.65737 -515.65737 -0.15518345 -0.2842215 -0.24820634 0.066877503 -515.65737 0 1152200 -515.65737 -515.65737 -0.22876168 -0.062690983 -0.1034269 -0.52016715 -515.65737 0 1152300 -515.65737 -515.65737 0.19873911 0.19777123 -0.13254 0.53098609 -515.65737 0 1152400 -515.65737 -515.65737 0.27641302 -0.010648272 0.8199587 0.019928648 -515.65737 0 1152500 -515.65737 -515.65737 0.00032744478 0.00067075034 -0.00039234242 0.0007039264 -515.65737 0 1152600 -515.65737 -515.65737 3.2674085e-06 6.4805251e-06 1.2752032e-05 -9.4303319e-06 -515.65737 0 1152681 -515.65737 -515.65737 -2.7066184e-08 -1.1969125e-08 -2.7612519e-08 -4.1616907e-08 -515.65737 0 Loop time of 1.71219 on 1 procs for 656 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.657345628 -515.657372423 -515.657372423 Force two-norm initial, final = 0.0460035 7.63743e-11 Force max component initial, final = 0.0281567 3.28772e-11 Final line search alpha, max atom move = 1 3.28772e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4773 | 1.4773 | 1.4773 | 0.0 | 86.28 Neigh | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.07 Comm | 0.056162 | 0.056162 | 0.056162 | 0.0 | 3.28 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.05 Other | | 0.1765 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24861 ave 24861 max 24861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24861 Ave neighs/atom = 214.319 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 : 1152681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152681 -515.60139 -515.60139 15.216848 -136.28231 0.0077783878 181.92508 -515.60139 0 1152700 -515.60163 -515.60163 -3.7994918 -5.1563114 -5.7609061 -0.48125796 -515.60163 0 1152800 -515.60165 -515.60165 1.5711704 1.6467721 4.1574329 -1.0906939 -515.60165 0 1152900 -515.60165 -515.60165 -0.022748231 -0.046915523 -0.041211682 0.019882512 -515.60165 0 1153000 -515.60165 -515.60165 -0.1760299 -0.22097479 -0.15128047 -0.15583444 -515.60165 0 1153100 -515.60165 -515.60165 -0.0017789412 -0.0033431019 0.00036860629 -0.0023623278 -515.60165 0 1153191 -515.60165 -515.60165 1.1739031e-06 -2.9356047e-06 -2.1633603e-06 8.6206744e-06 -515.60165 0 Loop time of 0.837396 on 1 procs for 510 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.601386543 -515.601650661 -515.601650661 Force two-norm initial, final = 0.196887 7.87741e-09 Force max component initial, final = 0.14372 6.80991e-09 Final line search alpha, max atom move = 1 6.80991e-09 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74882 | 0.74882 | 0.74882 | 0.0 | 89.42 Neigh | 0.011835 | 0.011835 | 0.011835 | 0.0 | 1.41 Comm | 0.016987 | 0.016987 | 0.016987 | 0.0 | 2.03 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.06 Other | | 0.0591 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24857 ave 24857 max 24857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24857 Ave neighs/atom = 214.284 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153191 -515.50637 -515.50637 43.851028 -275.21218 35.091386 371.67388 -515.50637 0 1153200 -515.50703 -515.50703 -72.2384 -11.510922 -18.360015 -186.84426 -515.50703 0 1153300 -515.50717 -515.50717 -1.5128286 0.75898596 -2.4847448 -2.8127268 -515.50717 0 1153400 -515.50717 -515.50717 -1.618184 -3.367244 -1.7167362 0.22942814 -515.50717 0 1153500 -515.50717 -515.50717 -0.40546107 -0.73653456 0.19933862 -0.67918726 -515.50717 0 1153600 -515.50717 -515.50717 0.0037598333 -0.056420378 0.034714588 0.032985289 -515.50717 0 1153700 -515.50717 -515.50717 0.0058841951 -0.0027098347 -0.084727515 0.10508993 -515.50717 0 1153748 -515.50717 -515.50717 0.036688105 0.048286531 0.038567013 0.023210772 -515.50717 0 Loop time of 0.640173 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 = -515.506374882 -515.507172748 -515.507172748 Force two-norm initial, final = 0.389723 5.49265e-05 Force max component initial, final = 0.293628 3.81554e-05 Final line search alpha, max atom move = 1 3.81554e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54316 | 0.54316 | 0.54316 | 0.0 | 84.85 Neigh | 0.022873 | 0.022873 | 0.022873 | 0.0 | 3.57 Comm | 0.019113 | 0.019113 | 0.019113 | 0.0 | 2.99 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.09 Other | | 0.0543 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 214.207 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 : 1153748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153748 -515.37989 -515.37989 78.103316 -373.23252 67.748095 539.79437 -515.37989 0 1153800 -515.38136 -515.38136 11.965413 23.515 7.2747792 5.1064599 -515.38136 0 1153900 -515.38142 -515.38142 2.4108549 -0.38800039 3.941975 3.67859 -515.38142 0 1154000 -515.38142 -515.38142 -0.10014178 -0.049458984 -1.6949354 1.4439691 -515.38142 0 1154100 -515.38142 -515.38142 0.22306069 1.5729865 -0.88221616 -0.021588257 -515.38142 0 1154200 -515.38142 -515.38142 0.043266155 0.085108266 0.040640022 0.0040501759 -515.38142 0 1154300 -515.38142 -515.38142 0.00085231282 0.0019223393 -0.00088814056 0.0015227398 -515.38142 0 1154400 -515.38142 -515.38142 9.8236569e-05 0.00017647921 0.00011064652 7.5839788e-06 -515.38142 0 1154437 -515.38142 -515.38142 -4.5328503e-05 -6.0196342e-05 -0.00011252042 3.6731253e-05 -515.38142 0 Loop time of 1.07276 on 1 procs for 689 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.379891983 -515.381422971 -515.381422971 Force two-norm initial, final = 0.550858 1.05832e-07 Force max component initial, final = 0.426474 8.89016e-08 Final line search alpha, max atom move = 1 8.89016e-08 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93689 | 0.93689 | 0.93689 | 0.0 | 87.33 Neigh | 0.023274 | 0.023274 | 0.023274 | 0.0 | 2.17 Comm | 0.040831 | 0.040831 | 0.040831 | 0.0 | 3.81 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.07 Other | | 0.07083 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24856 ave 24856 max 24856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24856 Ave neighs/atom = 214.276 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154437 -515.23212 -515.23212 122.04824 -412.54473 97.082206 681.60725 -515.23212 0 1154500 -515.2344 -515.2344 -6.6325727 -61.525888 38.384017 3.2441534 -515.2344 0 1154600 -515.23446 -515.23446 -0.12019327 -3.606551 1.3075957 1.9383754 -515.23446 0 1154700 -515.23446 -515.23446 0.34274896 -0.64113184 1.7174454 -0.048066708 -515.23446 0 1154800 -515.23446 -515.23446 0.062320284 -0.2104086 0.11839562 0.27897383 -515.23446 0 1154900 -515.23446 -515.23446 -0.011174486 -0.005157491 -0.00017843641 -0.028187531 -515.23446 0 1155000 -515.23446 -515.23446 -0.0044653888 -0.0052067584 -0.0038666153 -0.0043227926 -515.23446 0 1155100 -515.23446 -515.23446 -0.003110282 0.0023450963 -0.001409921 -0.010266021 -515.23446 0 1155164 -515.23446 -515.23446 -9.9524947e-05 5.6735331e-05 0.0019519777 -0.0023072879 -515.23446 0 Loop time of 0.883115 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 = energy tolerance Energy initial, next-to-last, final = -515.232115713 -515.234458251 -515.234458251 Force two-norm initial, final = 0.669391 2.41703e-06 Force max component initial, final = 0.538575 1.82288e-06 Final line search alpha, max atom move = 1 1.82288e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74915 | 0.74915 | 0.74915 | 0.0 | 84.83 Neigh | 0.030664 | 0.030664 | 0.030664 | 0.0 | 3.47 Comm | 0.026294 | 0.026294 | 0.026294 | 0.0 | 2.98 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.09 Other | | 0.076 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24845 ave 24845 max 24845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24845 Ave neighs/atom = 214.181 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155164 -515.32429 -515.32429 -177.22339 -63.240344 99.548012 -567.97785 -515.32429 0 1155200 -515.32537 -515.32537 9.7099602 -21.672801 31.288585 19.514097 -515.32537 0 1155300 -515.32547 -515.32547 -3.017392 5.5837974 -9.6541621 -4.9818111 -515.32547 0 1155400 -515.32547 -515.32547 -3.9588885 -2.9349973 -3.7235741 -5.2180942 -515.32547 0 1155500 -515.32547 -515.32547 1.3401092 1.6562421 1.6756537 0.68843194 -515.32547 0 1155600 -515.32547 -515.32547 0.064227664 0.071039417 -0.41641094 0.53805452 -515.32547 0 1155700 -515.32547 -515.32547 0.004238971 0.0039574597 0.00055919077 0.0082002627 -515.32547 0 1155750 -515.32547 -515.32547 0.00010317028 9.9574276e-05 0.00010999123 9.9945325e-05 -515.32547 0 Loop time of 1.26511 on 1 procs for 586 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.324287181 -515.325471268 -515.325471268 Force two-norm initial, final = 0.479619 1.86372e-07 Force max component initial, final = 0.448866 8.69053e-08 Final line search alpha, max atom move = 1 8.69053e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0237 | 1.0237 | 1.0237 | 0.0 | 80.92 Neigh | 0.057946 | 0.057946 | 0.057946 | 0.0 | 4.58 Comm | 0.038101 | 0.038101 | 0.038101 | 0.0 | 3.01 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.06 Other | | 0.1444 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24845 ave 24845 max 24845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24845 Ave neighs/atom = 214.181 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155750 -515.1777 -515.1777 143.34976 -425.20656 143.81517 711.44069 -515.1777 0 1155800 -515.18004 -515.18004 17.85433 17.824297 21.625811 14.11288 -515.18004 0 1155900 -515.18013 -515.18013 0.31523406 -5.9239675 3.977236 2.8924338 -515.18013 0 1156000 -515.18013 -515.18013 0.0032834485 -4.1343542 3.4762085 0.66799601 -515.18013 0 1156100 -515.18014 -515.18014 -0.23478808 -0.39376585 -0.74715811 0.43655974 -515.18014 0 1156200 -515.18014 -515.18014 0.15729307 0.10039195 0.33295802 0.038529248 -515.18014 0 1156300 -515.18014 -515.18014 0.0016967138 0.00087148036 0.00051378257 0.0037048786 -515.18014 0 1156388 -515.18014 -515.18014 -0.00088495541 -0.001855879 -0.00079135133 -7.6358391e-06 -515.18014 0 Loop time of 0.740552 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 = -515.177703478 -515.180135403 -515.180135403 Force two-norm initial, final = 0.69841 1.734e-06 Force max component initial, final = 0.562149 1.46702e-06 Final line search alpha, max atom move = 1 1.46702e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62217 | 0.62217 | 0.62217 | 0.0 | 84.01 Neigh | 0.034879 | 0.034879 | 0.034879 | 0.0 | 4.71 Comm | 0.022038 | 0.022038 | 0.022038 | 0.0 | 2.98 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.08 Other | | 0.06078 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24845 ave 24845 max 24845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24845 Ave neighs/atom = 214.181 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156388 -515.03094 -515.03094 194.32402 -358.03599 148.41702 792.59101 -515.03094 0 1156400 -515.03336 -515.03336 288.8888 345.75057 151.06082 369.85502 -515.03336 0 1156500 -515.03387 -515.03387 -2.3112813 2.4964885 -3.4250117 -6.0053206 -515.03387 0 1156600 -515.03387 -515.03387 0.081484823 -1.4955661 2.7166101 -0.9765896 -515.03387 0 1156700 -515.03387 -515.03387 0.27149741 1.2955469 -1.5752902 1.0942356 -515.03387 0 1156800 -515.03387 -515.03387 -0.99001834 -1.0522169 -0.74484558 -1.1729926 -515.03387 0 1156836 -515.03387 -515.03387 -0.019200097 -0.017936929 -0.019579829 -0.020083532 -515.03387 0 Loop time of 0.679825 on 1 procs for 448 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.030940512 -515.033870804 -515.033870804 Force two-norm initial, final = 0.733275 3.42401e-05 Force max component initial, final = 0.626389 1.58706e-05 Final line search alpha, max atom move = 1 1.58706e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56511 | 0.56511 | 0.56511 | 0.0 | 83.13 Neigh | 0.028027 | 0.028027 | 0.028027 | 0.0 | 4.12 Comm | 0.040453 | 0.040453 | 0.040453 | 0.0 | 5.95 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.07 Other | | 0.04565 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24833 ave 24833 max 24833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24833 Ave neighs/atom = 214.078 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156836 -514.89431 -514.89431 236.45341 -256.78024 140.90898 825.2315 -514.89431 0 1156900 -514.89736 -514.89736 -3.2110566 9.8449652 -3.0271425 -16.450993 -514.89736 0 1157000 -514.89743 -514.89743 -2.0258046 -3.1679537 -1.0389558 -1.8705042 -514.89743 0 1157100 -514.89743 -514.89743 -1.1186003 -0.62335662 -1.6040331 -1.1284111 -514.89743 0 1157200 -514.89743 -514.89743 0.0092052974 -0.15980512 0.14102915 0.046391864 -514.89743 0 1157300 -514.89743 -514.89743 -0.14057674 -0.13383727 -0.089733093 -0.19815986 -514.89743 0 1157400 -514.89743 -514.89743 -1.890456e-06 -3.2133366e-05 -8.3755785e-05 0.00011021778 -514.89743 0 1157500 -514.89743 -514.89743 1.0938675e-05 1.5669836e-05 9.9800399e-06 7.1661495e-06 -514.89743 0 1157557 -514.89743 -514.89743 2.9274435e-07 2.0399287e-06 1.9258804e-06 -3.087576e-06 -514.89743 0 Loop time of 1.00763 on 1 procs for 721 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.894313467 -514.897427336 -514.897427336 Force two-norm initial, final = 0.727713 3.33885e-09 Force max component initial, final = 0.652351 2.4406e-09 Final line search alpha, max atom move = 1 2.4406e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83759 | 0.83759 | 0.83759 | 0.0 | 83.12 Neigh | 0.056215 | 0.056215 | 0.056215 | 0.0 | 5.58 Comm | 0.025881 | 0.025881 | 0.025881 | 0.0 | 2.57 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.08 Other | | 0.08701 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157557 -514.77659 -514.77659 258.63984 -145.9878 123.54983 798.35749 -514.77659 0 1157600 -514.77915 -514.77915 -88.849547 16.979139 -139.93956 -143.58822 -514.77915 0 1157700 -514.77946 -514.77946 -1.738502 8.3009116 4.5414587 -18.057876 -514.77946 0 1157800 -514.77947 -514.77947 0.11599364 0.18309509 -0.17074331 0.33562913 -514.77947 0 1157820 -514.77947 -514.77947 0.017044353 -0.082886025 0.046555068 0.087464015 -514.77947 0 Loop time of 0.725152 on 1 procs for 263 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.77658659 -514.779465247 -514.779465247 Force two-norm initial, final = 0.681252 0.000146549 Force max component initial, final = 0.631303 6.91603e-05 Final line search alpha, max atom move = 1 6.91603e-05 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58132 | 0.58132 | 0.58132 | 0.0 | 80.17 Neigh | 0.069603 | 0.069603 | 0.069603 | 0.0 | 9.60 Comm | 0.012145 | 0.012145 | 0.012145 | 0.0 | 1.67 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.05 Other | | 0.06167 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157820 -514.68367 -514.68367 250.94598 -55.903931 97.937999 710.80386 -514.68367 0 1157900 -514.68586 -514.68586 -47.956856 -21.140863 -73.29437 -49.435334 -514.68586 0 1158000 -514.68591 -514.68591 0.99954102 -0.83399102 -2.0694814 5.9020955 -514.68591 0 1158100 -514.68591 -514.68591 0.064361493 0.37935222 0.067447646 -0.25371539 -514.68591 0 1158200 -514.68591 -514.68591 0.64165083 -0.16884642 1.2685331 0.82526578 -514.68591 0 1158300 -514.68591 -514.68591 0.027221631 -0.030128191 -0.035237769 0.14703085 -514.68591 0 1158400 -514.68591 -514.68591 0.017068012 0.016045417 -0.067321392 0.10248001 -514.68591 0 1158441 -514.68591 -514.68591 -0.037711748 -0.049697209 -0.0060174661 -0.057420568 -514.68591 0 Loop time of 1.72915 on 1 procs for 621 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.683673617 -514.685914681 -514.685914681 Force two-norm initial, final = 0.59532 6.48726e-05 Force max component initial, final = 0.562262 4.54207e-05 Final line search alpha, max atom move = 1 4.54207e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.419 | 1.419 | 1.419 | 0.0 | 82.06 Neigh | 0.10898 | 0.10898 | 0.10898 | 0.0 | 6.30 Comm | 0.07067 | 0.07067 | 0.07067 | 0.0 | 4.09 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.013211 | 0.013211 | 0.013211 | 0.0 | 0.76 Other | | 0.1172 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24804 ave 24804 max 24804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24804 Ave neighs/atom = 213.828 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158441 -514.61877 -514.61877 208.99255 -7.9676215 67.617841 567.32743 -514.61877 0 1158500 -514.62008 -514.62008 -21.75595 -41.567075 -7.1131071 -16.587667 -514.62008 0 1158600 -514.62013 -514.62013 -3.5257988 -13.224009 6.8254324 -4.1788203 -514.62013 0 1158700 -514.62014 -514.62014 5.4247307 3.2189744 10.484227 2.5709909 -514.62014 0 1158800 -514.62014 -514.62014 0.89989954 1.7321406 0.7956718 0.17188625 -514.62014 0 1158900 -514.62014 -514.62014 0.18795878 0.2035078 0.089178556 0.27118999 -514.62014 0 1159000 -514.62014 -514.62014 0.080491078 0.11691378 0.048554786 0.076004669 -514.62014 0 1159100 -514.62014 -514.62014 0.2052046 0.073389726 0.26747388 0.27475018 -514.62014 0 1159200 -514.62014 -514.62014 -0.001974134 -0.0028647849 -0.0029494965 -0.00010812078 -514.62014 0 1159217 -514.62014 -514.62014 -2.2619022e-06 -0.00046115121 -0.0007751513 0.0012295168 -514.62014 0 Loop time of 1.62462 on 1 procs for 776 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.618773262 -514.620141706 -514.620141706 Force two-norm initial, final = 0.470199 1.97477e-06 Force max component initial, final = 0.448919 9.72904e-07 Final line search alpha, max atom move = 1 9.72904e-07 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2581 | 1.2581 | 1.2581 | 0.0 | 77.44 Neigh | 0.15552 | 0.15552 | 0.15552 | 0.0 | 9.57 Comm | 0.047318 | 0.047318 | 0.047318 | 0.0 | 2.91 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.06 Other | | 0.1625 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24796 ave 24796 max 24796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24796 Ave neighs/atom = 213.759 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159217 -514.58302 -514.58302 143.39716 8.8288142 37.39105 383.97163 -514.58302 0 1159300 -514.58356 -514.58356 -2.0516337 -9.8255052 3.4050564 0.26554765 -514.58356 0 1159400 -514.58357 -514.58357 0.5822302 2.2878057 -0.75929299 0.21817789 -514.58357 0 1159500 -514.58357 -514.58357 0.03263499 -0.10071662 0.061931737 0.13668985 -514.58357 0 1159574 -514.58357 -514.58357 0.00067408102 0.014195203 -0.021873884 0.0097009236 -514.58357 0 Loop time of 0.630978 on 1 procs for 357 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.583017586 -514.583574851 -514.583574851 Force two-norm initial, final = 0.314814 2.22872e-05 Force max component initial, final = 0.303917 1.73169e-05 Final line search alpha, max atom move = 1 1.73169e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50601 | 0.50601 | 0.50601 | 0.0 | 80.19 Neigh | 0.066934 | 0.066934 | 0.066934 | 0.0 | 10.61 Comm | 0.015154 | 0.015154 | 0.015154 | 0.0 | 2.40 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.08 Other | | 0.04226 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24779 ave 24779 max 24779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24779 Ave neighs/atom = 213.612 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159574 -514.5764 -514.5764 69.206871 16.855697 10.763601 180.00131 -514.5764 0 1159600 -514.57647 -514.57647 -5.7238445 -6.8944305 1.9508315 -12.227934 -514.57647 0 1159700 -514.57648 -514.57648 0.058711638 0.16250409 0.05431665 -0.040685823 -514.57648 0 1159800 -514.57648 -514.57648 -0.90292167 -1.1002291 -1.0060223 -0.60251366 -514.57648 0 1159900 -514.57648 -514.57648 -0.48644752 0.25506794 -1.3273207 -0.38708983 -514.57648 0 1160000 -514.57648 -514.57648 -0.0037551925 -0.028512838 0.021563787 -0.0043165258 -514.57648 0 1160012 -514.57648 -514.57648 -0.00079807994 -0.00063237719 -0.00010834833 -0.0016535143 -514.57648 0 Loop time of 1.00249 on 1 procs for 438 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.576395944 -514.57648344 -514.57648344 Force two-norm initial, final = 0.145555 9.3329e-06 Force max component initial, final = 0.1425 2.22529e-06 Final line search alpha, max atom move = 1 2.22529e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92818 | 0.92818 | 0.92818 | 0.0 | 92.59 Neigh | 0.0067654 | 0.0067654 | 0.0067654 | 0.0 | 0.67 Comm | 0.016432 | 0.016432 | 0.016432 | 0.0 | 1.64 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.06 Other | | 0.05034 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24771 ave 24771 max 24771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24771 Ave neighs/atom = 213.543 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 : 1160012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160012 -514.59844 -514.59844 -10.438608 17.40692 -14.39526 -34.327483 -514.59844 0 1160100 -514.59853 -514.59853 4.0750837 1.3273865 4.0736935 6.8241711 -514.59853 0 1160200 -514.59853 -514.59853 -0.18954439 -1.0251365 -2.2889413 2.7454446 -514.59853 0 1160300 -514.59854 -514.59854 0.58163401 -2.6249779 2.6545894 1.7152905 -514.59854 0 1160400 -514.59854 -514.59854 -0.40025099 -0.44526202 0.010149866 -0.76564081 -514.59854 0 1160500 -514.59854 -514.59854 0.011816959 0.030619775 -0.10344391 0.10827502 -514.59854 0 1160600 -514.59854 -514.59854 0.0022360649 -0.013789428 0.0076589584 0.012838664 -514.59854 0 1160700 -514.59854 -514.59854 0.011881527 0.0075917177 0.015800411 0.012252454 -514.59854 0 1160800 -514.59854 -514.59854 1.8642797e-07 -3.703857e-05 -3.1923289e-05 6.9521142e-05 -514.59854 0 1160834 -514.59854 -514.59854 1.9492579e-05 2.5190509e-05 2.2270693e-05 1.1016533e-05 -514.59854 0 Loop time of 1.88024 on 1 procs for 822 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.598440514 -514.598535767 -514.598535767 Force two-norm initial, final = 0.0558703 2.85992e-08 Force max component initial, final = 0.0271777 1.99431e-08 Final line search alpha, max atom move = 1 1.99431e-08 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6507 | 1.6507 | 1.6507 | 0.0 | 87.79 Neigh | 0.0061781 | 0.0061781 | 0.0061781 | 0.0 | 0.33 Comm | 0.044355 | 0.044355 | 0.044355 | 0.0 | 2.36 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.06 Other | | 0.1777 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24767 ave 24767 max 24767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24767 Ave neighs/atom = 213.509 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 : 1160834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160834 -514.64846 -514.64846 -95.88528 7.037207 -42.083013 -252.61003 -514.64846 0 1160900 -514.64902 -514.64902 12.963486 12.005797 2.0299003 24.85476 -514.64902 0 1161000 -514.64905 -514.64905 -0.44743699 -0.63751212 -0.78147657 0.076677722 -514.64905 0 1161100 -514.64905 -514.64905 -0.68709322 -1.980912 -0.035075295 -0.045292323 -514.64905 0 1161200 -514.64905 -514.64905 -0.1448393 -0.091693031 0.24013275 -0.58295762 -514.64905 0 1161300 -514.64905 -514.64905 0.0089687914 -0.03832324 0.0071900214 0.058039593 -514.64905 0 1161323 -514.64905 -514.64905 -0.0019958754 0.010250197 0.017682149 -0.033919972 -514.64905 0 Loop time of 1.31614 on 1 procs for 489 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.648459361 -514.649048437 -514.649048437 Force two-norm initial, final = 0.225802 3.96065e-05 Force max component initial, final = 0.199988 2.68535e-05 Final line search alpha, max atom move = 1 2.68535e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0903 | 1.0903 | 1.0903 | 0.0 | 82.84 Neigh | 0.061845 | 0.061845 | 0.061845 | 0.0 | 4.70 Comm | 0.0404 | 0.0404 | 0.0404 | 0.0 | 3.07 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.05 Other | | 0.1227 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24779 ave 24779 max 24779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24779 Ave neighs/atom = 213.612 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161323 -514.72551 -514.72551 -171.88645 12.260107 -70.739863 -457.17959 -514.72551 0 1161400 -514.72689 -514.72689 -3.3961646 1.3380339 -12.121114 0.59458689 -514.72689 0 1161500 -514.72693 -514.72693 -2.2927969 -4.6377316 -5.3532575 3.1125984 -514.72693 0 1161600 -514.72693 -514.72693 -0.25738471 -0.70347141 0.86740921 -0.93609194 -514.72693 0 1161700 -514.72693 -514.72693 0.31058074 0.058020134 0.41908369 0.45463839 -514.72693 0 1161800 -514.72693 -514.72693 0.0024421979 0.0066047986 0.0014438052 -0.00072200995 -514.72693 0 1161900 -514.72693 -514.72693 0.00039482874 0.00023067369 0.00048346172 0.0004703508 -514.72693 0 1162000 -514.72693 -514.72693 3.4731819e-06 -8.0608275e-06 4.1357428e-06 1.434463e-05 -514.72693 0 1162100 -514.72693 -514.72693 -4.3711392e-07 -4.5716506e-07 -4.0272729e-07 -4.5144942e-07 -514.72693 0 1162200 -514.72693 -514.72693 -1.4737645e-09 -8.7368574e-09 1.9623835e-09 2.3531804e-09 -514.72693 0 1162211 -514.72693 -514.72693 5.7903831e-09 4.2231919e-09 2.8470944e-09 1.0300863e-08 -514.72693 0 Loop time of 2.23861 on 1 procs for 888 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.725507634 -514.726930127 -514.726930127 Force two-norm initial, final = 0.395412 1.4028e-11 Force max component initial, final = 0.361886 8.15364e-12 Final line search alpha, max atom move = 1 8.15364e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9477 | 1.9477 | 1.9477 | 0.0 | 87.00 Neigh | 0.063293 | 0.063293 | 0.063293 | 0.0 | 2.83 Comm | 0.03268 | 0.03268 | 0.03268 | 0.0 | 1.46 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.05 Other | | 0.1938 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24779 ave 24779 max 24779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24779 Ave neighs/atom = 213.612 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162211 -514.82777 -514.82777 -221.78148 58.168301 -97.260767 -626.25197 -514.82777 0 1162300 -514.83005 -514.83005 27.664264 22.344737 46.915685 13.732369 -514.83005 0 1162400 -514.83007 -514.83007 -1.3869873 6.041247 -5.7509158 -4.4512932 -514.83007 0 1162500 -514.83007 -514.83007 2.2033847 1.4623443 1.7939913 3.3538185 -514.83007 0 1162600 -514.83007 -514.83007 0.10073469 -0.11493391 0.09292622 0.32421175 -514.83007 0 1162700 -514.83007 -514.83007 -0.003426344 0.0074595509 -0.009400947 -0.0083376358 -514.83007 0 1162800 -514.83007 -514.83007 -0.00048523067 -0.00057667356 -0.00086097821 -1.8040251e-05 -514.83007 0 1162853 -514.83007 -514.83007 -1.4130168e-05 5.2060094e-06 -9.5410848e-05 4.7814335e-05 -514.83007 0 Loop time of 1.4705 on 1 procs for 642 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.827769055 -514.830071718 -514.830071718 Force two-norm initial, final = 0.537752 9.00229e-08 Force max component initial, final = 0.495592 7.54819e-08 Final line search alpha, max atom move = 1 7.54819e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2016 | 1.2016 | 1.2016 | 0.0 | 81.72 Neigh | 0.093762 | 0.093762 | 0.093762 | 0.0 | 6.38 Comm | 0.089047 | 0.089047 | 0.089047 | 0.0 | 6.06 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.05 Other | | 0.08514 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24791 ave 24791 max 24791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24791 Ave neighs/atom = 213.716 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162853 -514.95154 -514.95154 -242.04973 137.48031 -118.33394 -745.29557 -514.95154 0 1162900 -514.95435 -514.95435 17.518158 82.411216 -67.25116 37.394418 -514.95435 0 1163000 -514.95447 -514.95447 5.5884146 -0.88120465 14.910063 2.7363854 -514.95447 0 1163100 -514.95448 -514.95448 0.43252107 0.25228979 0.45263514 0.59263828 -514.95448 0 1163200 -514.95448 -514.95448 0.40640843 0.55005069 0.26343639 0.4057382 -514.95448 0 1163300 -514.95448 -514.95448 -0.050119427 -0.075714837 0.038175341 -0.11281878 -514.95448 0 1163400 -514.95448 -514.95448 0.0092090471 0.043445554 0.015254746 -0.031073158 -514.95448 0 1163500 -514.95448 -514.95448 -0.0083075461 -0.014954962 0.022705547 -0.032673223 -514.95448 0 1163600 -514.95448 -514.95448 9.1512468e-06 -0.0013786952 0.0010482181 0.00035793085 -514.95448 0 1163700 -514.95448 -514.95448 5.1731019e-06 5.3821418e-06 5.7571991e-06 4.3799648e-06 -514.95448 0 1163706 -514.95448 -514.95448 -1.084903e-06 -1.283826e-06 -1.0440741e-06 -9.2680873e-07 -514.95448 0 Loop time of 1.83038 on 1 procs for 853 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.951535815 -514.954478665 -514.954478665 Force two-norm initial, final = 0.643824 3.02383e-09 Force max component initial, final = 0.589617 1.01527e-09 Final line search alpha, max atom move = 1 1.01527e-09 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5692 | 1.5692 | 1.5692 | 0.0 | 85.73 Neigh | 0.071322 | 0.071322 | 0.071322 | 0.0 | 3.90 Comm | 0.080301 | 0.080301 | 0.080301 | 0.0 | 4.39 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.05 Other | | 0.1084 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24803 ave 24803 max 24803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24803 Ave neighs/atom = 213.819 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163706 -515.09039 -515.09039 -236.61641 228.97942 -132.07881 -806.74985 -515.09039 0 1163800 -515.09355 -515.09355 -22.020579 -26.590765 -20.744509 -18.726463 -515.09355 0 1163900 -515.09357 -515.09357 -0.42879317 -1.405647 0.89123326 -0.77196577 -515.09357 0 1164000 -515.09357 -515.09357 0.053264051 -0.0065080827 0.083739416 0.082560821 -515.09357 0 1164100 -515.09357 -515.09357 0.022359215 0.070135998 -0.030406451 0.027348098 -515.09357 0 1164197 -515.09357 -515.09357 -6.0434649e-05 -7.3567889e-05 -6.2757368e-05 -4.4978691e-05 -515.09357 0 Loop time of 1.18008 on 1 procs for 491 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.090393493 -515.093569304 -515.093569304 Force two-norm initial, final = 0.708727 9.10274e-08 Force max component initial, final = 0.63803 5.81578e-08 Final line search alpha, max atom move = 1 5.81578e-08 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95795 | 0.95795 | 0.95795 | 0.0 | 81.18 Neigh | 0.12306 | 0.12306 | 0.12306 | 0.0 | 10.43 Comm | 0.02245 | 0.02245 | 0.02245 | 0.0 | 1.90 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.013512 | 0.013512 | 0.013512 | 0.0 | 1.15 Other | | 0.06302 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164197 -515.2353 -515.2353 -212.8823 312.38734 -138.25213 -812.78212 -515.2353 0 1164200 -515.23586 -515.23586 40.669343 -989.87367 690.07221 421.80949 -515.23586 0 1164300 -515.23825 -515.23825 5.4355719 -2.2851382 -1.7012936 20.293148 -515.23825 0 1164400 -515.23829 -515.23829 -0.37519912 8.6958458 -0.23130062 -9.5901426 -515.23829 0 1164500 -515.23829 -515.23829 2.4285697 0.44616562 3.3759059 3.4636377 -515.23829 0 1164600 -515.23829 -515.23829 -0.28160921 -0.43255797 -0.16839525 -0.24387441 -515.23829 0 1164654 -515.23829 -515.23829 -0.018005251 -0.015724474 -0.016399461 -0.021891819 -515.23829 0 Loop time of 1.07556 on 1 procs for 457 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.235304756 -515.238294797 -515.238294797 Force two-norm initial, final = 0.731976 3.11569e-05 Force max component initial, final = 0.642607 1.73101e-05 Final line search alpha, max atom move = 1 1.73101e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90179 | 0.90179 | 0.90179 | 0.0 | 83.84 Neigh | 0.065805 | 0.065805 | 0.065805 | 0.0 | 6.12 Comm | 0.037679 | 0.037679 | 0.037679 | 0.0 | 3.50 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.05 Other | | 0.06957 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24864 ave 24864 max 24864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24864 Ave neighs/atom = 214.345 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164654 -515.37542 -515.37542 -177.72523 367.73213 -134.62782 -766.28 -515.37542 0 1164700 -515.37781 -515.37781 -2.4562429 -40.670272 30.824195 2.4773483 -515.37781 0 1164800 -515.37787 -515.37787 -3.9370035 2.0942215 -17.056005 3.1507727 -515.37787 0 1164900 -515.37788 -515.37788 6.3112279 4.2962351 4.0749074 10.562541 -515.37788 0 1165000 -515.37789 -515.37789 1.8356241 4.5044169 4.852262 -3.8498067 -515.37789 0 1165100 -515.37789 -515.37789 -0.015949449 -0.018940517 -0.01087143 -0.018036401 -515.37789 0 1165200 -515.37789 -515.37789 -0.0014044938 -0.0025578072 -0.00071206657 -0.00094360764 -515.37789 0 1165300 -515.37789 -515.37789 -0.00019716395 -6.9122657e-05 -0.00039931743 -0.00012305176 -515.37789 0 1165304 -515.37789 -515.37789 -7.7597689e-05 -0.00024662456 0.00019251242 -0.00017868093 -515.37789 0 Loop time of 1.84288 on 1 procs for 650 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.37542078 -515.377887389 -515.377887389 Force two-norm initial, final = 0.710338 3.00176e-07 Force max component initial, final = 0.605684 1.94856e-07 Final line search alpha, max atom move = 1 1.94856e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5221 | 1.5221 | 1.5221 | 0.0 | 82.59 Neigh | 0.16232 | 0.16232 | 0.16232 | 0.0 | 8.81 Comm | 0.041967 | 0.041967 | 0.041967 | 0.0 | 2.28 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.05 Other | | 0.1154 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24879 ave 24879 max 24879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24879 Ave neighs/atom = 214.474 Neighbor list builds = 130 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165304 -515.49917 -515.49917 -136.32708 379.31224 -119.49921 -668.79427 -515.49917 0 1165400 -515.50088 -515.50088 24.114819 34.390234 -8.8220959 46.776319 -515.50088 0 1165500 -515.50091 -515.50091 -1.4937116 -7.075707 -5.5278713 8.1224435 -515.50091 0 1165600 -515.50091 -515.50091 0.92023442 -3.6542287 2.0434835 4.3714485 -515.50091 0 1165700 -515.50091 -515.50091 -0.095648698 -0.068926235 -0.12000928 -0.098010576 -515.50091 0 1165773 -515.50091 -515.50091 0.0063592291 0.0059079115 0.0079865353 0.0051832405 -515.50091 0 Loop time of 1.08234 on 1 procs for 469 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.49917189 -515.500912595 -515.500912595 Force two-norm initial, final = 0.638593 1.35142e-05 Force max component initial, final = 0.52852 6.311e-06 Final line search alpha, max atom move = 1 6.311e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85658 | 0.85658 | 0.85658 | 0.0 | 79.14 Neigh | 0.096272 | 0.096272 | 0.096272 | 0.0 | 8.89 Comm | 0.037903 | 0.037903 | 0.037903 | 0.0 | 3.50 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.05 Other | | 0.09091 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24879 ave 24879 max 24879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24879 Ave neighs/atom = 214.474 Neighbor list builds = 101 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165773 -515.59561 -515.59561 -97.739787 333.33057 -97.45456 -529.09537 -515.59561 0 1165800 -515.5965 -515.5965 20.448582 50.781896 -25.696979 36.26083 -515.5965 0 1165900 -515.5966 -515.5966 3.4939727 3.697754 3.5428649 3.2412991 -515.5966 0 1166000 -515.59661 -515.59661 -0.25809303 -0.14517067 -0.56853213 -0.060576287 -515.59661 0 1166100 -515.59661 -515.59661 -0.051026111 -0.047246005 0.026855514 -0.13268784 -515.59661 0 1166200 -515.59661 -515.59661 -0.0056262286 -0.010973237 -0.049203926 0.043298477 -515.59661 0 1166300 -515.59661 -515.59661 0.0031648032 -0.005694657 0.010857466 0.004331601 -515.59661 0 1166400 -515.59661 -515.59661 1.6192063e-05 -0.00015531942 0.00022632953 -2.2433918e-05 -515.59661 0 1166500 -515.59661 -515.59661 8.5844296e-06 1.2666948e-05 1.3126993e-05 -4.065265e-08 -515.59661 0 1166564 -515.59661 -515.59661 6.7436582e-09 1.7204086e-08 1.2405944e-10 2.9028291e-09 -515.59661 0 Loop time of 1.70343 on 1 procs for 791 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.595609919 -515.596606877 -515.596606877 Force two-norm initial, final = 0.516463 3.42931e-11 Force max component initial, final = 0.418059 1.35896e-11 Final line search alpha, max atom move = 1 1.35896e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4576 | 1.4576 | 1.4576 | 0.0 | 85.57 Neigh | 0.060535 | 0.060535 | 0.060535 | 0.0 | 3.55 Comm | 0.044972 | 0.044972 | 0.044972 | 0.0 | 2.64 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.06 Other | | 0.1391 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24858 ave 24858 max 24858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24858 Ave neighs/atom = 214.293 Neighbor list builds = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166564 -515.65585 -515.65585 -65.754866 231.47005 -71.103301 -357.63135 -515.65585 0 1166600 -515.65621 -515.65621 15.524479 66.953897 -5.7010703 -14.679391 -515.65621 0 1166700 -515.65625 -515.65625 6.609341 -0.2388434 9.7113169 10.35555 -515.65625 0 1166800 -515.65625 -515.65625 -2.4306638 -1.7246021 -2.7781874 -2.7892017 -515.65625 0 1166900 -515.65625 -515.65625 0.013923629 0.014502946 0.016702599 0.010565342 -515.65625 0 1166913 -515.65625 -515.65625 -0.001655036 0.02237257 -0.026435191 -0.00090248682 -515.65625 0 Loop time of 0.448575 on 1 procs for 349 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 = -515.655849396 -515.656247744 -515.656247744 Force two-norm initial, final = 0.350141 2.85229e-05 Force max component initial, final = 0.282549 2.08851e-05 Final line search alpha, max atom move = 1 2.08851e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37291 | 0.37291 | 0.37291 | 0.0 | 83.13 Neigh | 0.024433 | 0.024433 | 0.024433 | 0.0 | 5.45 Comm | 0.013699 | 0.013699 | 0.013699 | 0.0 | 3.05 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.10 Other | | 0.037 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24847 ave 24847 max 24847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24847 Ave neighs/atom = 214.198 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166913 -515.6741 -515.6741 -37.92422 90.395919 -39.985107 -164.18347 -515.6741 0 1167000 -515.67417 -515.67417 -0.10950526 -8.3495381 0.82801148 7.1930108 -515.67417 0 1167100 -515.67417 -515.67417 -0.77318736 -2.9192049 -0.62423844 1.2238813 -515.67417 0 1167200 -515.67417 -515.67417 -1.0420639 -2.8088518 -1.5182385 1.2008985 -515.67417 0 1167300 -515.67417 -515.67417 -0.022937499 -0.036818909 -0.012897144 -0.019096445 -515.67417 0 1167400 -515.67417 -515.67417 -1.6796558e-05 -6.3438922e-05 -3.2837558e-05 4.5886807e-05 -515.67417 0 1167410 -515.67417 -515.67417 -4.1792124e-06 -5.0161017e-06 -2.1783412e-05 1.4261876e-05 -515.67417 0 Loop time of 0.751718 on 1 procs for 497 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.67410376 -515.674167501 -515.674167501 Force two-norm initial, final = 0.153797 5.73442e-08 Force max component initial, final = 0.129706 1.72089e-08 Final line search alpha, max atom move = 1 1.72089e-08 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6647 | 0.6647 | 0.6647 | 0.0 | 88.42 Neigh | 0.017157 | 0.017157 | 0.017157 | 0.0 | 2.28 Comm | 0.017554 | 0.017554 | 0.017554 | 0.0 | 2.34 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.08 Other | | 0.0516 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24872 ave 24872 max 24872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24872 Ave neighs/atom = 214.414 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167410 -515.64834 -515.64834 -11.359167 -67.873075 -5.311863 39.107437 -515.64834 0 1167500 -515.6484 -515.6484 1.2391518 -0.12429534 4.4493228 -0.60757198 -515.6484 0 1167600 -515.6484 -515.6484 1.169195 0.66175321 1.4308311 1.4150006 -515.6484 0 1167700 -515.6484 -515.6484 0.77922074 1.322924 0.40287934 0.6118589 -515.6484 0 1167800 -515.6484 -515.6484 -0.016388655 0.16516222 1.0095406 -1.2238687 -515.6484 0 1167900 -515.6484 -515.6484 -0.0041062348 -0.0053923838 0.0021031948 -0.0090295154 -515.6484 0 1168000 -515.6484 -515.6484 -0.00013047547 0.0001849344 -0.00027080562 -0.0003055552 -515.6484 0 1168100 -515.6484 -515.6484 -4.2804572e-06 -1.479308e-05 -3.7318467e-06 5.6835547e-06 -515.6484 0 1168134 -515.6484 -515.6484 2.7110079e-07 8.3334897e-08 2.9775822e-07 4.3220925e-07 -515.6484 0 Loop time of 1.01085 on 1 procs for 724 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.648343629 -515.648403227 -515.648403227 Force two-norm initial, final = 0.0746229 7.55445e-09 Force max component initial, final = 0.0536186 1.66073e-09 Final line search alpha, max atom move = 1 1.66073e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90957 | 0.90957 | 0.90957 | 0.0 | 89.98 Neigh | 0.0020113 | 0.0020113 | 0.0020113 | 0.0 | 0.20 Comm | 0.02317 | 0.02317 | 0.02317 | 0.0 | 2.29 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.08 Other | | 0.07512 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24852 ave 24852 max 24852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24852 Ave neighs/atom = 214.241 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 : 1168134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168134 -515.58052 -515.58052 16.108213 -219.54016 30.1714 237.6934 -515.58052 0 1168200 -515.5809 -515.5809 2.3020219 4.2532831 6.2685971 -3.6158147 -515.5809 0 1168300 -515.5809 -515.5809 1.9026517 2.6450341 2.733744 0.32917697 -515.5809 0 1168400 -515.5809 -515.5809 1.9237704 3.8094849 0.6050051 1.3568212 -515.5809 0 1168500 -515.58091 -515.58091 -0.45988133 -1.0817804 -1.0554912 0.75762763 -515.58091 0 1168600 -515.58091 -515.58091 0.70278348 0.65348586 1.2532543 0.20161032 -515.58091 0 1168700 -515.58091 -515.58091 0.14670141 0.16775042 0.16156774 0.11078606 -515.58091 0 1168800 -515.58091 -515.58091 -0.028532082 -0.097832012 -0.019872867 0.032108634 -515.58091 0 1168900 -515.58091 -515.58091 -0.0012560625 0.035889048 -0.060608489 0.020951254 -515.58091 0 1169000 -515.58091 -515.58091 -2.9709284e-06 -9.4805121e-06 -6.3672447e-07 1.2044514e-06 -515.58091 0 1169100 -515.58091 -515.58091 1.3094334e-07 6.9122592e-08 2.5277436e-08 2.9843e-07 -515.58091 0 1169137 -515.58091 -515.58091 -3.4022487e-09 -6.4252436e-09 -5.1918725e-09 1.41037e-09 -515.58091 0 Loop time of 1.32143 on 1 procs for 1003 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.580521878 -515.58090582 -515.58090582 Force two-norm initial, final = 0.273617 9.00869e-12 Force max component initial, final = 0.187774 5.0766e-12 Final line search alpha, max atom move = 1 5.0766e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1632 | 1.1632 | 1.1632 | 0.0 | 88.03 Neigh | 0.01249 | 0.01249 | 0.01249 | 0.0 | 0.95 Comm | 0.033485 | 0.033485 | 0.033485 | 0.0 | 2.53 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.08 Other | | 0.1109 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 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 : 1169137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169137 -515.47631 -515.47631 47.170536 -341.44691 64.013663 418.94486 -515.47631 0 1169200 -515.47727 -515.47727 5.3625463 4.7012968 -1.3242622 12.710604 -515.47727 0 1169300 -515.47728 -515.47728 2.0814898 2.7161238 2.2057788 1.322567 -515.47728 0 1169400 -515.47728 -515.47728 1.2675499 0.51149624 1.4321047 1.8590487 -515.47728 0 1169500 -515.47728 -515.47728 -0.89694679 -1.6051154 -0.82592841 -0.25979656 -515.47728 0 1169600 -515.47728 -515.47728 0.036831538 0.044930234 0.051764043 0.013800337 -515.47728 0 1169700 -515.47728 -515.47728 0.0034187298 0.0048565286 0.0051439947 0.00025566607 -515.47728 0 1169800 -515.47728 -515.47728 0.00075264555 0.00048994272 0.00041008244 0.0013579115 -515.47728 0 1169815 -515.47728 -515.47728 -0.0001964085 -0.00083760583 0.00023844327 9.9370684e-06 -515.47728 0 Loop time of 1.1184 on 1 procs for 678 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.476314516 -515.47728137 -515.47728137 Force two-norm initial, final = 0.45348 2.0412e-06 Force max component initial, final = 0.33097 6.61885e-07 Final line search alpha, max atom move = 1 6.61885e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9913 | 0.9913 | 0.9913 | 0.0 | 88.64 Neigh | 0.018851 | 0.018851 | 0.018851 | 0.0 | 1.69 Comm | 0.039562 | 0.039562 | 0.039562 | 0.0 | 3.54 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.06 Other | | 0.06779 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24845 ave 24845 max 24845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24845 Ave neighs/atom = 214.181 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 : 1169815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169815 -515.34448 -515.34448 86.20928 -412.6161 95.253623 575.99032 -515.34448 0 1169900 -515.34615 -515.34615 -8.8337419 0.95240531 -7.0829968 -20.370634 -515.34615 0 1170000 -515.34617 -515.34617 0.051896352 0.71202994 -0.54144456 -0.014896322 -515.34617 0 1170100 -515.34617 -515.34617 -0.091464607 -0.085190718 0.24554979 -0.4347529 -515.34617 0 1170200 -515.34617 -515.34617 -0.036114048 -0.033777081 -0.031473633 -0.043091431 -515.34617 0 1170300 -515.34617 -515.34617 -0.0001835105 -0.00030129027 -0.00028908278 3.9841558e-05 -515.34617 0 1170333 -515.34617 -515.34617 3.733627e-06 4.5117001e-06 4.8028903e-06 1.8862905e-06 -515.34617 0 Loop time of 0.668794 on 1 procs for 518 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.344475758 -515.346174028 -515.346174028 Force two-norm initial, final = 0.594609 7.18405e-09 Force max component initial, final = 0.455071 3.79473e-09 Final line search alpha, max atom move = 1 3.79473e-09 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55607 | 0.55607 | 0.55607 | 0.0 | 83.15 Neigh | 0.037282 | 0.037282 | 0.037282 | 0.0 | 5.57 Comm | 0.020192 | 0.020192 | 0.020192 | 0.0 | 3.02 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.03 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.09 Other | | 0.05441 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24854 ave 24854 max 24854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24854 Ave neighs/atom = 214.259 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170333 -515.19593 -515.19593 134.28057 -422.47991 120.44456 704.87706 -515.19593 0 1170400 -515.19831 -515.19831 -0.10429977 -2.6429368 2.4179879 -0.087950438 -515.19831 0 1170500 -515.19837 -515.19837 1.5335381 1.3364868 2.3618713 0.90225627 -515.19837 0 1170600 -515.19837 -515.19837 2.0979055 2.0912452 3.3429616 0.85950968 -515.19837 0 1170700 -515.19838 -515.19838 0.81096285 0.70662297 1.3678682 0.35839735 -515.19838 0 1170800 -515.19838 -515.19838 0.46032318 0.1224285 0.43882343 0.81971761 -515.19838 0 1170900 -515.19838 -515.19838 0.24996323 0.12582535 0.53217682 0.091887515 -515.19838 0 1171000 -515.19838 -515.19838 0.092908468 0.16502162 0.10446329 0.0092404889 -515.19838 0 1171100 -515.19838 -515.19838 -0.0013546303 -0.00030870113 -0.0022376028 -0.0015175871 -515.19838 0 1171200 -515.19838 -515.19838 -2.7861634e-06 -1.3228235e-05 -1.9753475e-05 2.4623221e-05 -515.19838 0 1171295 -515.19838 -515.19838 -1.2439684e-08 -2.076644e-08 -1.1944595e-08 -4.6080167e-09 -515.19838 0 Loop time of 1.956 on 1 procs for 962 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.195925536 -515.198376634 -515.198376634 Force two-norm initial, final = 0.691216 9.95271e-11 Force max component initial, final = 0.556968 1.78499e-11 Final line search alpha, max atom move = 1 1.78499e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6814 | 1.6814 | 1.6814 | 0.0 | 85.96 Neigh | 0.028408 | 0.028408 | 0.028408 | 0.0 | 1.45 Comm | 0.053463 | 0.053463 | 0.053463 | 0.0 | 2.73 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.05 Other | | 0.1914 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24850 ave 24850 max 24850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24850 Ave neighs/atom = 214.224 Neighbor list builds = 51 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 : 1171295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171295 -515.04256 -515.04256 186.72005 -375.20405 133.17807 802.18614 -515.04256 0 1171300 -515.0445 -515.0445 -70.004875 -45.266749 -87.695055 -77.052822 -515.0445 0 1171400 -515.04565 -515.04565 5.3218294 3.0406154 11.046994 1.877879 -515.04565 0 1171500 -515.04565 -515.04565 -0.23475764 0.021717455 -0.57785315 -0.14813722 -515.04565 0 1171600 -515.04565 -515.04565 0.029935347 -0.70061218 0.74849688 0.041921342 -515.04565 0 1171700 -515.04565 -515.04565 0.028528079 0.025409094 0.040396751 0.019778393 -515.04565 0 1171800 -515.04565 -515.04565 1.2580415e-05 -7.0202979e-05 3.0729079e-05 7.7215144e-05 -515.04565 0 1171900 -515.04565 -515.04565 6.6673141e-07 3.9160394e-07 1.3043209e-06 3.042694e-07 -515.04565 0 1171989 -515.04565 -515.04565 -8.4596665e-08 -1.0384784e-07 -5.6588536e-09 -1.442833e-07 -515.04565 0 Loop time of 1.65705 on 1 procs for 694 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.04256035 -515.045650495 -515.045650495 Force two-norm initial, final = 0.745792 1.40962e-10 Force max component initial, final = 0.633974 1.14016e-10 Final line search alpha, max atom move = 1 1.14016e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4392 | 1.4392 | 1.4392 | 0.0 | 86.85 Neigh | 0.04469 | 0.04469 | 0.04469 | 0.0 | 2.70 Comm | 0.045825 | 0.045825 | 0.045825 | 0.0 | 2.77 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.05 Other | | 0.1263 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24834 ave 24834 max 24834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24834 Ave neighs/atom = 214.086 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171989 -514.89593 -514.89593 234.35685 -285.33236 132.67244 855.73048 -514.89593 0 1172000 -514.89846 -514.89846 95.994122 72.416345 91.886733 123.67929 -514.89846 0 1172100 -514.89938 -514.89938 5.1955711 -1.2500848 5.8420228 10.994775 -514.89938 0 1172200 -514.89939 -514.89939 0.61439583 2.0823581 0.16791429 -0.40708489 -514.89939 0 1172300 -514.89939 -514.89939 0.16038077 -0.054282156 0.57619642 -0.040771962 -514.89939 0 1172400 -514.89939 -514.89939 0.50280354 0.10804096 1.1239188 0.27645081 -514.89939 0 1172500 -514.89939 -514.89939 -0.0079202558 -0.036827042 -0.020204908 0.033271183 -514.89939 0 1172600 -514.89939 -514.89939 0.00044456161 4.7939294e-05 0.00048674226 0.00079900328 -514.89939 0 1172653 -514.89939 -514.89939 -1.1952551e-05 3.3862684e-05 -1.6157336e-05 -5.3563e-05 -514.89939 0 Loop time of 1.51495 on 1 procs for 664 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.895933253 -514.899385608 -514.899385608 Force two-norm initial, final = 0.759168 1.0254e-07 Force max component initial, final = 0.676461 4.23389e-08 Final line search alpha, max atom move = 1 4.23389e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2383 | 1.2383 | 1.2383 | 0.0 | 81.74 Neigh | 0.070642 | 0.070642 | 0.070642 | 0.0 | 4.66 Comm | 0.05553 | 0.05553 | 0.05553 | 0.0 | 3.67 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.05 Other | | 0.1496 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 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 : 1172653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172653 -514.76586 -514.76586 264.89721 -176.74856 120.94173 850.49846 -514.76586 0 1172700 -514.76911 -514.76911 -11.250984 -21.10749 -22.063237 9.4177751 -514.76911 0 1172800 -514.76923 -514.76923 -4.4945915 -5.0833847 -1.0110101 -7.3893798 -514.76923 0 1172900 -514.76924 -514.76924 0.60008403 0.63733566 0.78695813 0.37595831 -514.76924 0 1173000 -514.76924 -514.76924 -0.70689626 -0.61474273 -0.3282815 -1.1776646 -514.76924 0 1173100 -514.76924 -514.76924 -0.016524139 -0.033960373 -0.01102923 -0.0045828138 -514.76924 0 1173200 -514.76924 -514.76924 7.4306165e-06 -3.6170924e-05 -1.5159227e-06 5.9978696e-05 -514.76924 0 1173208 -514.76924 -514.76924 -0.00014841204 -7.668168e-05 -0.00021922716 -0.00014932727 -514.76924 0 Loop time of 1.20656 on 1 procs for 555 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.765855483 -514.769240985 -514.769240985 Force two-norm initial, final = 0.729418 2.19136e-07 Force max component initial, final = 0.672539 1.73414e-07 Final line search alpha, max atom move = 1 1.73414e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0443 | 1.0443 | 1.0443 | 0.0 | 86.55 Neigh | 0.053862 | 0.053862 | 0.053862 | 0.0 | 4.46 Comm | 0.021497 | 0.021497 | 0.021497 | 0.0 | 1.78 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.01626 | 0.01626 | 0.01626 | 0.0 | 1.35 Other | | 0.07048 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173208 -514.65935 -514.65935 269.84014 -74.857177 101.0122 783.36538 -514.65935 0 1173300 -514.66219 -514.66219 -4.8257693 -7.7748148 -6.5265166 -0.17597658 -514.66219 0 1173400 -514.6622 -514.6622 -8.4541333 -5.1031585 -15.462282 -4.7969595 -514.6622 0 1173500 -514.6622 -514.6622 -1.2659848 -2.0819091 -2.6378941 0.92184871 -514.6622 0 1173600 -514.6622 -514.6622 0.23533274 -2.8375093 1.7883703 1.7551372 -514.6622 0 1173700 -514.6622 -514.6622 -0.020240605 -0.085226845 -0.073016425 0.097521455 -514.6622 0 1173800 -514.6622 -514.6622 0.25977557 0.2329309 0.25259061 0.29380519 -514.6622 0 1173900 -514.6622 -514.6622 -0.10517737 -0.079395176 -0.10799006 -0.12814688 -514.6622 0 1174000 -514.6622 -514.6622 4.5937527e-05 0.00028223138 0.00048298609 -0.00062740489 -514.6622 0 1174015 -514.6622 -514.6622 -0.0001058356 -0.00035369453 -0.00020179093 0.00023797867 -514.6622 0 Loop time of 1.46635 on 1 procs for 807 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.659345707 -514.662201903 -514.662201903 Force two-norm initial, final = 0.658176 2.00214e-06 Force max component initial, final = 0.619678 6.00076e-07 Final line search alpha, max atom move = 1 6.00076e-07 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.25 | 1.25 | 1.25 | 0.0 | 85.25 Neigh | 0.029601 | 0.029601 | 0.029601 | 0.0 | 2.02 Comm | 0.047342 | 0.047342 | 0.047342 | 0.0 | 3.23 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.07 Other | | 0.1382 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 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 : 1174015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174015 -514.58046 -514.58046 240.15798 -10.209376 74.802798 655.88052 -514.58046 0 1174100 -514.58242 -514.58242 -11.182545 -12.90966 32.24804 -52.886017 -514.58242 0 1174200 -514.58242 -514.58242 0.20067527 -0.39692104 0.55289567 0.44605119 -514.58242 0 1174300 -514.58242 -514.58242 -0.55251947 -0.5791888 -0.63890675 -0.43946285 -514.58242 0 1174400 -514.58242 -514.58242 -0.073466031 0.46880371 0.082022736 -0.77122454 -514.58242 0 1174500 -514.58242 -514.58242 0.0004870508 0.00095123275 -0.0076130087 0.0081229283 -514.58242 0 1174540 -514.58242 -514.58242 -0.0028802628 -0.00014203072 -0.019426421 0.010927664 -514.58242 0 Loop time of 0.853938 on 1 procs for 525 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.580459188 -514.582424021 -514.582424021 Force two-norm initial, final = 0.545441 1.80218e-05 Force max component initial, final = 0.519026 1.53783e-05 Final line search alpha, max atom move = 1 1.53783e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73949 | 0.73949 | 0.73949 | 0.0 | 86.60 Neigh | 0.030631 | 0.030631 | 0.030631 | 0.0 | 3.59 Comm | 0.021115 | 0.021115 | 0.021115 | 0.0 | 2.47 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.07 Other | | 0.06194 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24792 ave 24792 max 24792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24792 Ave neighs/atom = 213.724 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174540 -514.53081 -514.53081 179.95612 13.959286 46.443604 479.46547 -514.53081 0 1174600 -514.53175 -514.53175 14.174246 6.0049831 18.216723 18.301033 -514.53175 0 1174700 -514.5318 -514.5318 0.78319801 -3.9324342 5.026327 1.2557011 -514.5318 0 1174800 -514.5318 -514.5318 -0.26489947 -0.47012728 -0.44681267 0.12224154 -514.5318 0 1174900 -514.5318 -514.5318 0.0023585942 -0.022335292 0.049077696 -0.019666621 -514.5318 0 1175000 -514.5318 -514.5318 0.00016796957 -0.0013076093 0.0032603057 -0.0014487877 -514.5318 0 1175100 -514.5318 -514.5318 -1.3725024e-05 -3.3664651e-05 1.4259479e-05 -2.1769899e-05 -514.5318 0 1175175 -514.5318 -514.5318 -2.5845829e-08 1.0521456e-08 1.3206108e-07 -2.2012002e-07 -514.5318 0 Loop time of 0.970056 on 1 procs for 635 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.530810238 -514.531798543 -514.531798543 Force two-norm initial, final = 0.395645 5.53169e-10 Force max component initial, final = 0.379549 1.74251e-10 Final line search alpha, max atom move = 1 1.74251e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79405 | 0.79405 | 0.79405 | 0.0 | 81.86 Neigh | 0.047476 | 0.047476 | 0.047476 | 0.0 | 4.89 Comm | 0.040988 | 0.040988 | 0.040988 | 0.0 | 4.23 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.08 Other | | 0.08664 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24791 ave 24791 max 24791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24791 Ave neighs/atom = 213.716 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175175 -514.51054 -514.51054 104.14099 18.373058 20.481718 273.56819 -514.51054 0 1175200 -514.51077 -514.51077 56.996727 9.8240218 107.03401 54.13215 -514.51077 0 1175300 -514.51081 -514.51081 0.35186827 -0.29253671 0.4015358 0.94660571 -514.51081 0 1175400 -514.51081 -514.51081 0.22049754 0.33653957 0.28291317 0.04203987 -514.51081 0 1175464 -514.51081 -514.51081 -0.036839815 -0.050406373 -0.020232035 -0.039881037 -514.51081 0 Loop time of 0.373158 on 1 procs for 289 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.510541213 -514.510808927 -514.510808927 Force two-norm initial, final = 0.223143 6.65693e-05 Force max component initial, final = 0.216614 3.9917e-05 Final line search alpha, max atom move = 1 3.9917e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31351 | 0.31351 | 0.31351 | 0.0 | 84.02 Neigh | 0.016966 | 0.016966 | 0.016966 | 0.0 | 4.55 Comm | 0.010993 | 0.010993 | 0.010993 | 0.0 | 2.95 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.10 Other | | 0.03124 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24771 ave 24771 max 24771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24771 Ave neighs/atom = 213.543 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 : 1175464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175464 -514.51926 -514.51926 22.961123 16.600814 -2.541057 54.823611 -514.51926 0 1175500 -514.51929 -514.51929 -1.4836439 -6.6246081 -5.0511413 7.2248177 -514.51929 0 1175600 -514.51929 -514.51929 -0.62943978 -3.0610582 2.7698661 -1.5971272 -514.51929 0 1175700 -514.51929 -514.51929 1.7413564 2.6152357 2.461791 0.14704234 -514.51929 0 1175800 -514.51929 -514.51929 -0.092196745 0.67257428 -0.60740532 -0.3417592 -514.51929 0 1175900 -514.51929 -514.51929 -0.017694276 -0.016160816 -0.017840743 -0.01908127 -514.51929 0 1175911 -514.51929 -514.51929 -0.0056708358 -0.0091464275 -0.00088216247 -0.0069839174 -514.51929 0 Loop time of 0.820067 on 1 procs for 447 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.519260451 -514.519289622 -514.519289622 Force two-norm initial, final = 0.0511923 1.67779e-05 Force max component initial, final = 0.0434158 7.24328e-06 Final line search alpha, max atom move = 1 7.24328e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72819 | 0.72819 | 0.72819 | 0.0 | 88.80 Neigh | 0.011263 | 0.011263 | 0.011263 | 0.0 | 1.37 Comm | 0.016061 | 0.016061 | 0.016061 | 0.0 | 1.96 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.06 Other | | 0.06391 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24779 ave 24779 max 24779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24779 Ave neighs/atom = 213.612 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 : 1175911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175911 -514.55638 -514.55638 -63.894613 4.3860471 -26.452652 -169.61723 -514.55638 0 1176000 -514.55672 -514.55672 2.8089545 1.5565463 3.4823081 3.3880091 -514.55672 0 1176100 -514.55672 -514.55672 1.1851179 2.9247203 0.065277157 0.56535612 -514.55672 0 1176200 -514.55672 -514.55672 0.47698733 0.22689494 0.70710709 0.49695997 -514.55672 0 1176300 -514.55672 -514.55672 0.00072356044 -0.010271249 0.001815305 0.010626625 -514.55672 0 1176367 -514.55672 -514.55672 -4.6289657e-07 4.114543e-06 3.13936e-06 -8.6425927e-06 -514.55672 0 Loop time of 0.940037 on 1 procs for 456 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.556382633 -514.556722955 -514.556722955 Force two-norm initial, final = 0.155678 1.74107e-08 Force max component initial, final = 0.134324 6.84417e-09 Final line search alpha, max atom move = 1 6.84417e-09 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78885 | 0.78885 | 0.78885 | 0.0 | 83.92 Neigh | 0.018193 | 0.018193 | 0.018193 | 0.0 | 1.94 Comm | 0.033136 | 0.033136 | 0.033136 | 0.0 | 3.53 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.06 Other | | 0.09918 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24775 ave 24775 max 24775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24775 Ave neighs/atom = 213.578 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 : 1176367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176367 -514.6213 -514.6213 -149.99808 -7.1172183 -52.724338 -390.1527 -514.6213 0 1176400 -514.62228 -514.62228 13.816276 77.057464 -64.912312 29.303676 -514.62228 0 1176500 -514.62243 -514.62243 -12.494592 -15.094093 -14.150896 -8.2387874 -514.62243 0 1176600 -514.62243 -514.62243 1.9603495 3.6895282 2.8528298 -0.66130967 -514.62243 0 1176700 -514.62243 -514.62243 -0.30275933 1.5001236 -0.98229129 -1.4261103 -514.62243 0 1176800 -514.62243 -514.62243 -0.209942 -0.22128158 -0.3466853 -0.061859125 -514.62243 0 1176900 -514.62243 -514.62243 -0.15000383 -0.37751874 0.23687856 -0.30937132 -514.62243 0 1177000 -514.62243 -514.62243 -0.015020752 -0.026494915 -0.0026660144 -0.015901327 -514.62243 0 1177052 -514.62243 -514.62243 -0.035390153 -0.023703207 -0.036248123 -0.046219129 -514.62243 0 Loop time of 1.43358 on 1 procs for 685 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.621304326 -514.622429348 -514.622429348 Force two-norm initial, final = 0.337874 5.66599e-05 Force max component initial, final = 0.308935 3.65969e-05 Final line search alpha, max atom move = 1 3.65969e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0524 | 1.0524 | 1.0524 | 0.0 | 73.41 Neigh | 0.10863 | 0.10863 | 0.10863 | 0.0 | 7.58 Comm | 0.10409 | 0.10409 | 0.10409 | 0.0 | 7.26 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.07 Other | | 0.1674 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24763 ave 24763 max 24763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24763 Ave neighs/atom = 213.474 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177052 -514.7131 -514.7131 -217.76171 11.968295 -78.701523 -586.5519 -514.7131 0 1177100 -514.7151 -514.7151 1.6365748 2.0999471 8.6974155 -5.8876384 -514.7151 0 1177200 -514.71523 -514.71523 4.0499049 4.3845349 5.3214813 2.4436986 -514.71523 0 1177300 -514.71523 -514.71523 -0.084407755 -0.38740787 1.7691697 -1.6349851 -514.71523 0 1177400 -514.71523 -514.71523 -0.33956264 -0.30355476 -0.24601181 -0.46912136 -514.71523 0 1177500 -514.71523 -514.71523 0.00072093932 0.0012269165 0.0014771606 -0.0005412591 -514.71523 0 1177600 -514.71523 -514.71523 7.2549072e-06 -0.00017037477 -5.5483641e-05 0.00024762314 -514.71523 0 1177700 -514.71523 -514.71523 8.2236697e-08 -3.1276856e-07 3.7432919e-07 1.8514946e-07 -514.71523 0 1177776 -514.71523 -514.71523 2.5114609e-08 2.2009559e-08 1.30951e-08 4.0239168e-08 -514.71523 0 Loop time of 1.31198 on 1 procs for 724 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.713098715 -514.715232549 -514.715232549 Force two-norm initial, final = 0.500974 3.98333e-11 Force max component initial, final = 0.464341 3.18547e-11 Final line search alpha, max atom move = 1 3.18547e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0964 | 1.0964 | 1.0964 | 0.0 | 83.57 Neigh | 0.055522 | 0.055522 | 0.055522 | 0.0 | 4.23 Comm | 0.040741 | 0.040741 | 0.040741 | 0.0 | 3.11 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.07 Other | | 0.1183 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177776 -514.82956 -514.82956 -255.73496 73.191238 -100.8333 -739.56283 -514.82956 0 1177800 -514.83211 -514.83211 -132.43801 -84.17608 -162.62742 -150.51053 -514.83211 0 1177900 -514.83257 -514.83257 8.2928539 18.403512 -4.1596055 10.634655 -514.83257 0 1178000 -514.83259 -514.83259 5.9558901 11.237284 3.195016 3.4353707 -514.83259 0 1178100 -514.83259 -514.83259 0.18227955 0.59961613 0.11154954 -0.16432701 -514.83259 0 1178200 -514.83259 -514.83259 -0.0055698259 0.066154846 -0.36753153 0.2846672 -514.83259 0 1178300 -514.83259 -514.83259 -0.00030848649 -0.00041133969 0.0016414763 -0.0021555961 -514.83259 0 1178341 -514.83259 -514.83259 9.2772974e-05 -5.6331211e-05 -0.00042488187 0.000759532 -514.83259 0 Loop time of 0.917755 on 1 procs for 565 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.829560519 -514.832589401 -514.832589401 Force two-norm initial, final = 0.630458 1.53061e-06 Force max component initial, final = 0.585286 6.01095e-07 Final line search alpha, max atom move = 1 6.01095e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.764 | 0.764 | 0.764 | 0.0 | 83.25 Neigh | 0.057715 | 0.057715 | 0.057715 | 0.0 | 6.29 Comm | 0.03889 | 0.03889 | 0.03889 | 0.0 | 4.24 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.07 Other | | 0.0564 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178341 -514.96605 -514.96605 -265.1711 158.55356 -116.88782 -837.17904 -514.96605 0 1178400 -514.96947 -514.96947 -25.003237 -22.57194 -100.09486 47.657086 -514.96947 0 1178500 -514.9696 -514.9696 -0.78367092 -0.81965711 -2.7430919 1.2117362 -514.9696 0 1178600 -514.9696 -514.9696 -0.078139872 0.71188281 -1.6126089 0.66630651 -514.9696 0 1178700 -514.9696 -514.9696 1.9420922 2.1447436 1.5716626 2.1098702 -514.9696 0 1178800 -514.9696 -514.9696 -0.21978973 -0.18603882 -0.28736159 -0.18596878 -514.9696 0 1178900 -514.9696 -514.9696 -0.00021530987 -0.00092869291 2.7384724e-05 0.00025537859 -514.9696 0 1178922 -514.9696 -514.9696 0.00040853719 -0.0024629254 0.0065219452 -0.0028334083 -514.9696 0 Loop time of 0.747327 on 1 procs for 581 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.966051888 -514.96960048 -514.96960048 Force two-norm initial, final = 0.719522 5.96609e-06 Force max component initial, final = 0.662304 5.15797e-06 Final line search alpha, max atom move = 1 5.15797e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58098 | 0.58098 | 0.58098 | 0.0 | 77.74 Neigh | 0.086561 | 0.086561 | 0.086561 | 0.0 | 11.58 Comm | 0.021902 | 0.021902 | 0.021902 | 0.0 | 2.93 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.08 Other | | 0.05712 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24791 ave 24791 max 24791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24791 Ave neighs/atom = 213.716 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178922 -515.11499 -515.11499 -249.96696 249.51678 -125.52859 -873.88906 -515.11499 0 1179000 -515.11853 -515.11853 -13.097105 -16.991561 -2.9353926 -19.364362 -515.11853 0 1179100 -515.11858 -515.11858 -0.12670836 0.023579101 -0.14481258 -0.25889159 -515.11858 0 1179200 -515.11858 -515.11858 0.35466008 0.51544778 0.27686983 0.27166262 -515.11858 0 1179300 -515.11858 -515.11858 0.0055016713 0.018626361 -0.0043446514 0.002223304 -515.11858 0 1179400 -515.11858 -515.11858 0.0040991133 -0.001182759 0.0079972862 0.0054828127 -515.11858 0 1179500 -515.11858 -515.11858 4.5584949e-09 -1.0622481e-06 -3.290153e-06 4.3660766e-06 -515.11858 0 1179600 -515.11858 -515.11858 -2.2131237e-07 -3.0495402e-07 -1.1481586e-07 -2.4416722e-07 -515.11858 0 1179606 -515.11858 -515.11858 -1.1245387e-08 -2.7575109e-08 3.5885933e-08 -4.2046985e-08 -515.11858 0 Loop time of 0.936862 on 1 procs for 684 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.11499397 -515.118576171 -515.118576171 Force two-norm initial, final = 0.764183 5.57124e-11 Force max component initial, final = 0.691103 3.32551e-11 Final line search alpha, max atom move = 1 3.32551e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8092 | 0.8092 | 0.8092 | 0.0 | 86.37 Neigh | 0.029788 | 0.029788 | 0.029788 | 0.0 | 3.18 Comm | 0.025064 | 0.025064 | 0.025064 | 0.0 | 2.68 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.09 Other | | 0.07178 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24808 ave 24808 max 24808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24808 Ave neighs/atom = 213.862 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179606 -515.2663 -515.2663 -218.35046 324.23709 -125.01927 -854.2692 -515.2663 0 1179700 -515.26946 -515.26946 -17.536084 -20.353428 -2.2996799 -29.955143 -515.26946 0 1179800 -515.26949 -515.26949 -4.8175181 -8.6208695 -6.4389296 0.60724472 -515.26949 0 1179900 -515.26949 -515.26949 -2.7145368 -3.2893263 -0.61413749 -4.2401466 -515.26949 0 1180000 -515.26949 -515.26949 0.16570543 0.40664808 -0.28891021 0.37937841 -515.26949 0 1180100 -515.26949 -515.26949 -0.00031751623 0.0096919529 -0.0033337543 -0.0073107473 -515.26949 0 1180105 -515.26949 -515.26949 0.0031666276 0.0018745993 0.0046771574 0.0029481261 -515.26949 0 Loop time of 0.717909 on 1 procs for 499 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.266302749 -515.269486322 -515.269486322 Force two-norm initial, final = 0.764531 4.89918e-06 Force max component initial, final = 0.675375 3.69701e-06 Final line search alpha, max atom move = 1 3.69701e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61781 | 0.61781 | 0.61781 | 0.0 | 86.06 Neigh | 0.029259 | 0.029259 | 0.029259 | 0.0 | 4.08 Comm | 0.01859 | 0.01859 | 0.01859 | 0.0 | 2.59 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.08 Other | | 0.05155 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24855 ave 24855 max 24855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24855 Ave neighs/atom = 214.267 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180105 -515.40845 -515.40845 -177.45117 363.12875 -113.54543 -781.93683 -515.40845 0 1180200 -515.41092 -515.41092 4.8655305 31.877455 -25.462254 8.1813908 -515.41092 0 1180300 -515.41093 -515.41093 -2.4183597 -2.1949648 -0.14855351 -4.9115607 -515.41093 0 1180400 -515.41093 -515.41093 -1.8515811 -2.8731512 -2.367189 -0.31440321 -515.41093 0 1180500 -515.41093 -515.41093 -1.5536486 -0.96662822 -2.1036146 -1.590703 -515.41093 0 1180600 -515.41093 -515.41093 0.00068918483 -0.015406039 0.0058308801 0.011642713 -515.41093 0 1180658 -515.41093 -515.41093 0.0085332571 0.010341424 0.0068103746 0.0084479726 -515.41093 0 Loop time of 1.41397 on 1 procs for 553 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.408448101 -515.410927885 -515.410927885 Force two-norm initial, final = 0.717275 1.20771e-05 Force max component initial, final = 0.618029 8.17027e-06 Final line search alpha, max atom move = 1 8.17027e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2164 | 1.2164 | 1.2164 | 0.0 | 86.03 Neigh | 0.07048 | 0.07048 | 0.07048 | 0.0 | 4.98 Comm | 0.021136 | 0.021136 | 0.021136 | 0.0 | 1.49 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.05 Other | | 0.1051 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24862 ave 24862 max 24862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24862 Ave neighs/atom = 214.328 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180658 -515.52973 -515.52973 -135.69345 348.88687 -93.75825 -662.20896 -515.52973 0 1180700 -515.53127 -515.53127 27.996755 48.132673 48.593738 -12.736146 -515.53127 0 1180800 -515.53138 -515.53138 2.2653166 2.7893023 2.0402696 1.9663779 -515.53138 0 1180900 -515.53138 -515.53138 2.9112734 2.2151291 1.9743016 4.5443894 -515.53138 0 1181000 -515.53138 -515.53138 0.29515807 0.20677636 -0.11905909 0.79775694 -515.53138 0 1181100 -515.53138 -515.53138 0.00042006922 -0.014572345 0.064032924 -0.048200372 -515.53138 0 1181200 -515.53138 -515.53138 -0.00030285718 -0.0003827095 -7.6098037e-05 -0.00044976402 -515.53138 0 1181300 -515.53138 -515.53138 -3.8100549e-06 -5.8766828e-06 -4.2784745e-06 -1.2750075e-06 -515.53138 0 1181302 -515.53138 -515.53138 3.6902174e-06 8.1572907e-06 -8.9915886e-06 1.190495e-05 -515.53138 0 Loop time of 0.916966 on 1 procs for 644 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.529733257 -515.531380596 -515.531380596 Force two-norm initial, final = 0.619238 1.34928e-08 Force max component initial, final = 0.523293 9.40887e-09 Final line search alpha, max atom move = 1 9.40887e-09 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78538 | 0.78538 | 0.78538 | 0.0 | 85.65 Neigh | 0.034854 | 0.034854 | 0.034854 | 0.0 | 3.80 Comm | 0.024911 | 0.024911 | 0.024911 | 0.0 | 2.72 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.09 Other | | 0.07076 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24854 ave 24854 max 24854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24854 Ave neighs/atom = 214.259 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181302 -515.61978 -515.61978 -99.949278 274.70685 -69.654923 -504.89976 -515.61978 0 1181400 -515.62065 -515.62065 4.3138602 -2.0557197 -7.4875922 22.484892 -515.62065 0 1181500 -515.62066 -515.62066 0.03218433 0.094892296 0.086695273 -0.085034579 -515.62066 0 1181600 -515.62066 -515.62066 -0.015413912 0.02621034 -0.08193074 0.0094786645 -515.62066 0 1181700 -515.62066 -515.62066 -5.3647912e-05 -0.0043242056 0.0014131193 0.0027501426 -515.62066 0 1181800 -515.62066 -515.62066 -6.1989473e-08 -1.189677e-07 -4.6736474e-08 -2.0264248e-08 -515.62066 0 1181851 -515.62066 -515.62066 -2.2904499e-09 -6.5202481e-10 8.8220861e-10 -7.1015336e-09 -515.62066 0 Loop time of 0.626827 on 1 procs for 549 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.619783726 -515.620655593 -515.620655593 Force two-norm initial, final = 0.473148 1.65473e-11 Force max component initial, final = 0.398926 5.61162e-12 Final line search alpha, max atom move = 1 5.61162e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52879 | 0.52879 | 0.52879 | 0.0 | 84.36 Neigh | 0.026361 | 0.026361 | 0.026361 | 0.0 | 4.21 Comm | 0.01858 | 0.01858 | 0.01858 | 0.0 | 2.96 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.08 Other | | 0.05246 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181851 -515.67079 -515.67079 -69.256281 152.12539 -40.488635 -319.4056 -515.67079 0 1181900 -515.67107 -515.67107 -11.49421 -17.641462 -27.472354 10.631185 -515.67107 0 1182000 -515.67109 -515.67109 -4.5666351 -7.0923963 -5.1757078 -1.4318013 -515.67109 0 1182100 -515.67109 -515.67109 -3.3348221 -4.5780382 -7.5074747 2.0810467 -515.67109 0 1182200 -515.67109 -515.67109 -1.9134608 -1.8641232 -2.62929 -1.2469694 -515.67109 0 1182300 -515.67109 -515.67109 0.2886683 1.1720007 -0.0094742972 -0.29652149 -515.67109 0 1182400 -515.67109 -515.67109 0.12324314 0.075900076 -0.3950433 0.68887264 -515.67109 0 1182500 -515.67109 -515.67109 0.086722068 -0.22474501 0.25894012 0.22597109 -515.67109 0 1182600 -515.67109 -515.67109 0.013789791 0.023469031 0.0022680996 0.015632242 -515.67109 0 1182664 -515.67109 -515.67109 1.5684586e-06 -4.4624696e-06 -2.1781297e-05 3.0949142e-05 -515.67109 0 Loop time of 1.05846 on 1 procs for 813 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.670793678 -515.671093289 -515.671093289 Force two-norm initial, final = 0.289391 3.29262e-08 Force max component initial, final = 0.252341 2.44525e-08 Final line search alpha, max atom move = 1 2.44525e-08 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90858 | 0.90858 | 0.90858 | 0.0 | 85.84 Neigh | 0.023432 | 0.023432 | 0.023432 | 0.0 | 2.21 Comm | 0.02816 | 0.02816 | 0.02816 | 0.0 | 2.66 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.08 Other | | 0.09719 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24857 ave 24857 max 24857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24857 Ave neighs/atom = 214.284 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182664 -515.67839 -515.67839 -41.191047 0.44301927 -6.8391416 -117.17702 -515.67839 0 1182700 -515.67842 -515.67842 -4.5333303 0.56690128 -0.82232052 -13.344572 -515.67842 0 1182800 -515.67842 -515.67842 -1.6431038 -4.3298411 -0.40613496 -0.1933355 -515.67842 0 1182900 -515.67842 -515.67842 -0.52366197 0.27721302 -1.3951991 -0.4529998 -515.67842 0 1183000 -515.67842 -515.67842 -0.56216407 -0.62054239 0.14449872 -1.2104485 -515.67842 0 1183100 -515.67842 -515.67842 -0.0021881285 -0.019704356 0.010632872 0.0025070984 -515.67842 0 1183103 -515.67842 -515.67842 0.0017404459 0.0052266556 0.0057474054 -0.0057527231 -515.67842 0 Loop time of 0.512376 on 1 procs for 439 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 = -515.67839251 -515.678424344 -515.678424344 Force two-norm initial, final = 0.0947729 1.94897e-05 Force max component initial, final = 0.092568 4.86555e-06 Final line search alpha, max atom move = 1 4.86555e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44426 | 0.44426 | 0.44426 | 0.0 | 86.70 Neigh | 0.0073504 | 0.0073504 | 0.0073504 | 0.0 | 1.43 Comm | 0.015083 | 0.015083 | 0.015083 | 0.0 | 2.94 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.10 Other | | 0.04506 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24869 ave 24869 max 24869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24869 Ave neighs/atom = 214.388 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 : 1183103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183103 -515.64213 -515.64213 -13.686573 -157.45235 28.968762 87.423866 -515.64213 0 1183200 -515.64224 -515.64224 0.390893 0.5264702 0.67914977 -0.032940986 -515.64224 0 1183300 -515.64224 -515.64224 0.091166215 0.11864479 -0.083733386 0.23858724 -515.64224 0 1183400 -515.64224 -515.64224 0.058236727 -0.14521214 -0.024306689 0.34422901 -515.64224 0 1183500 -515.64224 -515.64224 0.0034210829 -0.0054527532 -0.0060284869 0.021744489 -515.64224 0 1183505 -515.64224 -515.64224 -0.00014316299 0.00016926252 -1.8887795e-05 -0.00057986368 -515.64224 0 Loop time of 0.568387 on 1 procs for 402 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.642132343 -515.64223855 -515.64223855 Force two-norm initial, final = 0.153337 1.58031e-06 Force max component initial, final = 0.124381 4.58051e-07 Final line search alpha, max atom move = 1 4.58051e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49414 | 0.49414 | 0.49414 | 0.0 | 86.94 Neigh | 0.0053649 | 0.0053649 | 0.0053649 | 0.0 | 0.94 Comm | 0.029138 | 0.029138 | 0.029138 | 0.0 | 5.13 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.06 Other | | 0.0393 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24869 ave 24869 max 24869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24869 Ave neighs/atom = 214.388 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 : 1183505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183505 -515.5655 -515.5655 15.574519 -297.73816 64.176106 280.28561 -515.5655 0 1183600 -515.56598 -515.56598 8.8521037 5.8500193 10.881487 9.824805 -515.56598 0 1183700 -515.56598 -515.56598 0.7567704 1.0708429 -0.24339477 1.4428631 -515.56598 0 1183800 -515.56598 -515.56598 -0.035762198 -0.21213425 0.23734682 -0.13249916 -515.56598 0 1183900 -515.56598 -515.56598 -0.10260532 -0.21146515 0.10535948 -0.20171028 -515.56598 0 1183958 -515.56598 -515.56598 -0.0017531452 0.016575731 0.0086739633 -0.03050913 -515.56598 0 Loop time of 0.564448 on 1 procs for 453 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 = -515.565496044 -515.565983848 -515.565983848 Force two-norm initial, final = 0.34328 2.8476e-05 Force max component initial, final = 0.235202 2.4099e-05 Final line search alpha, max atom move = 1 2.4099e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46286 | 0.46286 | 0.46286 | 0.0 | 82.00 Neigh | 0.021122 | 0.021122 | 0.021122 | 0.0 | 3.74 Comm | 0.016579 | 0.016579 | 0.016579 | 0.0 | 2.94 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.10 Other | | 0.06319 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24852 ave 24852 max 24852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24852 Ave neighs/atom = 214.241 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 : 1183958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183958 -515.45546 -515.45546 50.748664 -397.33043 97.354101 452.22232 -515.45546 0 1184000 -515.45651 -515.45651 14.344269 5.7762512 36.236752 1.0198053 -515.45651 0 1184100 -515.45655 -515.45655 -0.18659053 -0.84894976 -1.2747566 1.5639348 -515.45655 0 1184200 -515.45655 -515.45655 -0.22408491 -0.31887579 -0.12252435 -0.2308546 -515.45655 0 1184260 -515.45655 -515.45655 -0.036549745 -0.024419449 -0.037350752 -0.047879033 -515.45655 0 Loop time of 0.741736 on 1 procs for 302 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.455460009 -515.456545638 -515.456545638 Force two-norm initial, final = 0.504891 5.18257e-05 Force max component initial, final = 0.357253 3.78196e-05 Final line search alpha, max atom move = 1 3.78196e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61163 | 0.61163 | 0.61163 | 0.0 | 82.46 Neigh | 0.035414 | 0.035414 | 0.035414 | 0.0 | 4.77 Comm | 0.028693 | 0.028693 | 0.028693 | 0.0 | 3.87 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.05 Other | | 0.06551 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24852 ave 24852 max 24852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24852 Ave neighs/atom = 214.241 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 : 1184260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184260 -515.32173 -515.32173 94.552124 -440.13887 126.17979 597.61545 -515.32173 0 1184300 -515.3234 -515.3234 10.415989 24.011436 7.5358992 -0.29936766 -515.3234 0 1184400 -515.32351 -515.32351 -0.18546536 -1.5477989 2.0297286 -1.0383258 -515.32351 0 1184500 -515.32351 -515.32351 1.6311034 1.7472741 -0.22931168 3.3753477 -515.32351 0 1184600 -515.32351 -515.32351 0.43284468 0.97638495 -0.12168483 0.44383393 -515.32351 0 1184700 -515.32351 -515.32351 0.048511171 0.088690552 -0.047065884 0.10390885 -515.32351 0 1184800 -515.32351 -515.32351 -0.001318158 -0.00062200212 -0.0012964774 -0.0020359945 -515.32351 0 1184900 -515.32351 -515.32351 3.8909519e-06 1.0626101e-05 -7.8713618e-06 8.9181163e-06 -515.32351 0 1185000 -515.32351 -515.32351 4.3149668e-08 1.3179061e-07 -1.1940118e-07 1.1705957e-07 -515.32351 0 1185058 -515.32351 -515.32351 -1.2235998e-08 -1.5779279e-08 -3.6682888e-09 -1.7260426e-08 -515.32351 0 Loop time of 1.96783 on 1 procs for 798 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.32172676 -515.323506962 -515.323506962 Force two-norm initial, final = 0.624034 2.28724e-11 Force max component initial, final = 0.472149 1.36349e-11 Final line search alpha, max atom move = 1 1.36349e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6772 | 1.6772 | 1.6772 | 0.0 | 85.23 Neigh | 0.054213 | 0.054213 | 0.054213 | 0.0 | 2.75 Comm | 0.069944 | 0.069944 | 0.069944 | 0.0 | 3.55 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.05 Other | | 0.1652 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24845 ave 24845 max 24845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24845 Ave neighs/atom = 214.181 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185058 -515.41496 -515.41496 -172.31555 -59.636341 99.478565 -556.78889 -515.41496 0 1185100 -515.41604 -515.41604 -6.2167295 -10.792831 -7.719521 -0.13783604 -515.41604 0 1185200 -515.41608 -515.41608 0.63554075 0.57412464 0.65552852 0.67696908 -515.41608 0 1185300 -515.41608 -515.41608 -0.037904724 -0.035489816 -0.031739072 -0.046485283 -515.41608 0 1185309 -515.41608 -515.41608 -0.088421051 -0.13024093 -0.050568336 -0.084453892 -515.41608 0 Loop time of 0.448696 on 1 procs for 251 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.414957738 -515.416082298 -515.416082298 Force two-norm initial, final = 0.470845 0.000130007 Force max component initial, final = 0.439951 0.000102895 Final line search alpha, max atom move = 1 0.000102895 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30076 | 0.30076 | 0.30076 | 0.0 | 67.03 Neigh | 0.055768 | 0.055768 | 0.055768 | 0.0 | 12.43 Comm | 0.0088763 | 0.0088763 | 0.0088763 | 0.0 | 1.98 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.023745 | 0.023745 | 0.023745 | 0.0 | 5.29 Other | | 0.05949 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24873 ave 24873 max 24873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24873 Ave neighs/atom = 214.422 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185309 -515.28095 -515.28095 117.64793 -457.55858 178.18426 632.31811 -515.28095 0 1185400 -515.28281 -515.28281 -8.5872085 7.9591441 -19.806513 -13.914256 -515.28281 0 1185500 -515.28283 -515.28283 -1.6227664 -2.5520113 -1.9276987 -0.38858935 -515.28283 0 1185600 -515.28283 -515.28283 0.35908977 1.0851282 -0.83854369 0.83068475 -515.28283 0 1185700 -515.28283 -515.28283 0.077750941 0.087984609 0.059187233 0.08608098 -515.28283 0 1185800 -515.28283 -515.28283 0.00033394624 0.00028170559 0.00050791598 0.00021221714 -515.28283 0 1185900 -515.28283 -515.28283 3.3796559e-05 1.2614735e-05 5.3806822e-05 3.4968121e-05 -515.28283 0 1186000 -515.28283 -515.28283 -1.137379e-08 -2.2025763e-08 3.054916e-08 -4.2644766e-08 -515.28283 0 1186012 -515.28283 -515.28283 4.7622005e-07 5.5159247e-07 2.3948935e-07 6.3757834e-07 -515.28283 0 Loop time of 1.2313 on 1 procs for 703 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.280945845 -515.282828553 -515.282828553 Force two-norm initial, final = 0.660743 6.95373e-10 Force max component initial, final = 0.499554 5.03649e-10 Final line search alpha, max atom move = 1 5.03649e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0344 | 1.0344 | 1.0344 | 0.0 | 84.01 Neigh | 0.03275 | 0.03275 | 0.03275 | 0.0 | 2.66 Comm | 0.039357 | 0.039357 | 0.039357 | 0.0 | 3.20 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.07 Other | | 0.1237 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24845 ave 24845 max 24845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24845 Ave neighs/atom = 214.181 Neighbor list builds = 66 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186012 -515.14344 -515.14344 167.67966 -395.94585 180.47508 718.50975 -515.14344 0 1186100 -515.14575 -515.14575 8.9520964 0.53910395 15.880831 10.436354 -515.14575 0 1186200 -515.14577 -515.14577 1.0072137 -0.1769729 2.0937616 1.1048523 -515.14577 0 1186300 -515.14577 -515.14577 1.6494008 3.4898388 1.2548587 0.20350469 -515.14577 0 1186400 -515.14577 -515.14577 -0.054784156 -0.078516541 -0.094692388 0.0088564625 -515.14577 0 1186500 -515.14577 -515.14577 0.046240424 -0.0092229685 0.0030672827 0.14487696 -515.14577 0 1186600 -515.14577 -515.14577 0.014735864 -0.013980605 0.02123353 0.036954669 -515.14577 0 1186685 -515.14577 -515.14577 -0.0022870057 -0.015176519 -0.039763217 0.048078719 -515.14577 0 Loop time of 1.55374 on 1 procs for 673 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.143441769 -515.145773181 -515.145773181 Force two-norm initial, final = 0.694982 5.38813e-05 Force max component initial, final = 0.567732 3.79857e-05 Final line search alpha, max atom move = 1 3.79857e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3592 | 1.3592 | 1.3592 | 0.0 | 87.48 Neigh | 0.06613 | 0.06613 | 0.06613 | 0.0 | 4.26 Comm | 0.028973 | 0.028973 | 0.028973 | 0.0 | 1.86 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.05 Other | | 0.09846 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24833 ave 24833 max 24833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24833 Ave neighs/atom = 214.078 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186685 -515.01316 -515.01316 211.82832 -296.16764 170.1691 761.4835 -515.01316 0 1186700 -515.01517 -515.01517 24.329839 37.361352 29.372971 6.2551932 -515.01517 0 1186800 -515.01569 -515.01569 -7.9454101 -17.757279 -11.622164 5.5432124 -515.01569 0 1186900 -515.01569 -515.01569 -0.97785296 -2.8863211 1.78228 -1.8295178 -515.01569 0 1187000 -515.01569 -515.01569 -0.16500665 0.052154545 -0.6450177 0.097843211 -515.01569 0 1187100 -515.01569 -515.01569 0.092252639 -0.1008612 0.34861242 0.029006689 -515.01569 0 1187200 -515.01569 -515.01569 0.013652368 0.0033334623 0.0095879937 0.02803565 -515.01569 0 1187202 -515.01569 -515.01569 0.051767691 0.14266647 0.10040343 -0.087766823 -515.01569 0 Loop time of 1.18439 on 1 procs for 517 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.013155729 -515.015687807 -515.015687807 Force two-norm initial, final = 0.691224 0.000163773 Force max component initial, final = 0.601812 0.000112795 Final line search alpha, max atom move = 1 0.000112795 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94969 | 0.94969 | 0.94969 | 0.0 | 80.18 Neigh | 0.066216 | 0.066216 | 0.066216 | 0.0 | 5.59 Comm | 0.050639 | 0.050639 | 0.050639 | 0.0 | 4.28 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.06 Other | | 0.117 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24831 ave 24831 max 24831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24831 Ave neighs/atom = 214.06 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187202 -514.89916 -514.89916 238.11095 -182.34676 148.29535 748.38426 -514.89916 0 1187300 -514.90154 -514.90154 -1.4871393 -0.24132864 1.6397378 -5.859827 -514.90154 0 1187400 -514.90155 -514.90155 -8.2559533 -6.93368 -13.542313 -4.2918665 -514.90155 0 1187500 -514.90155 -514.90155 -0.15337831 -0.22846053 -0.11388648 -0.11778791 -514.90155 0 1187600 -514.90155 -514.90155 -0.017165343 -0.061296025 -0.12850103 0.13830102 -514.90155 0 1187700 -514.90155 -514.90155 -3.3519737e-06 2.9260497e-05 4.3479033e-05 -8.2795451e-05 -514.90155 0 1187766 -514.90155 -514.90155 2.1216112e-07 2.3565496e-07 2.9828237e-07 1.0254604e-07 -514.90155 0 Loop time of 1.30311 on 1 procs for 564 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.899162509 -514.901548258 -514.901548258 Force two-norm initial, final = 0.649279 6.06178e-10 Force max component initial, final = 0.591612 2.35861e-10 Final line search alpha, max atom move = 1 2.35861e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0485 | 1.0485 | 1.0485 | 0.0 | 80.46 Neigh | 0.080124 | 0.080124 | 0.080124 | 0.0 | 6.15 Comm | 0.041995 | 0.041995 | 0.041995 | 0.0 | 3.22 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.06 Other | | 0.1316 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187766 -514.80793 -514.80793 236.09326 -86.186564 117.36794 677.09839 -514.80793 0 1187800 -514.80955 -514.80955 45.065015 57.270469 -63.164788 141.08936 -514.80955 0 1187900 -514.80982 -514.80982 -6.2996153 -3.1684185 -8.2115099 -7.5189174 -514.80982 0 1188000 -514.80982 -514.80982 1.5713486 0.9635731 1.4393927 2.3110801 -514.80982 0 1188100 -514.80982 -514.80982 0.35913583 0.58418567 0.30378597 0.18943586 -514.80982 0 1188200 -514.80982 -514.80982 0.00012885306 0.00054796904 -0.00038799923 0.00022658938 -514.80982 0 1188300 -514.80982 -514.80982 -8.500895e-08 -5.9851064e-07 1.7142321e-06 -1.3707483e-06 -514.80982 0 1188400 -514.80982 -514.80982 6.1499954e-10 -6.1392528e-09 -1.3236134e-08 2.1220385e-08 -514.80982 0 1188430 -514.80982 -514.80982 5.6947045e-08 8.7377535e-08 -7.6436348e-08 1.5989995e-07 -514.80982 0 Loop time of 1.27373 on 1 procs for 664 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.807929085 -514.809821684 -514.809821684 Force two-norm initial, final = 0.571621 1.57116e-10 Force max component initial, final = 0.535414 1.26438e-10 Final line search alpha, max atom move = 1 1.26438e-10 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1043 | 1.1043 | 1.1043 | 0.0 | 86.70 Neigh | 0.045298 | 0.045298 | 0.045298 | 0.0 | 3.56 Comm | 0.0286 | 0.0286 | 0.0286 | 0.0 | 2.25 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.07 Other | | 0.09439 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188430 -514.74333 -514.74333 201.26254 -29.515956 81.753511 551.55007 -514.74333 0 1188500 -514.74448 -514.74448 8.4893002 8.1690959 3.1947728 14.104032 -514.74448 0 1188600 -514.74452 -514.74452 0.26886847 -0.42413034 1.8457713 -0.61503558 -514.74452 0 1188700 -514.74452 -514.74452 0.0072980635 0.051681192 0.0098273152 -0.039614317 -514.74452 0 1188800 -514.74452 -514.74452 -0.0016578998 -0.0015312873 -0.0022404053 -0.0012020069 -514.74452 0 1188900 -514.74452 -514.74452 -2.8852083e-06 -3.2098416e-06 -2.7904999e-06 -2.6552833e-06 -514.74452 0 1189000 -514.74452 -514.74452 1.5839892e-09 -6.7268059e-09 1.2964061e-08 -1.4852871e-09 -514.74452 0 1189045 -514.74452 -514.74452 4.302611e-08 2.7968817e-08 5.4299956e-08 4.6809558e-08 -514.74452 0 Loop time of 1.45223 on 1 procs for 615 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.743333351 -514.744516605 -514.744516605 Force two-norm initial, final = 0.458353 6.24727e-11 Force max component initial, final = 0.436263 4.29612e-11 Final line search alpha, max atom move = 1 4.29612e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2469 | 1.2469 | 1.2469 | 0.0 | 85.86 Neigh | 0.085492 | 0.085492 | 0.085492 | 0.0 | 5.89 Comm | 0.026546 | 0.026546 | 0.026546 | 0.0 | 1.83 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.06 Other | | 0.09223 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24808 ave 24808 max 24808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24808 Ave neighs/atom = 213.862 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189045 -514.7071 -514.7071 143.04209 -2.8803809 45.824794 386.18185 -514.7071 0 1189100 -514.70758 -514.70758 -0.27294141 2.5675743 -5.6033911 2.2169926 -514.70758 0 1189200 -514.7076 -514.7076 -0.038115384 -0.19008135 -0.058302298 0.1340375 -514.7076 0 1189300 -514.70761 -514.70761 -0.14087441 0.040426515 -0.4164356 -0.046614134 -514.70761 0 1189400 -514.70761 -514.70761 0.0041095321 0.0041997582 0.0041441205 0.0039847176 -514.70761 0 1189500 -514.70761 -514.70761 -1.1652021e-07 3.9362311e-06 3.0223656e-06 -7.3081573e-06 -514.70761 0 1189600 -514.70761 -514.70761 1.9488414e-08 2.7640318e-08 7.8054105e-09 2.3019514e-08 -514.70761 0 1189626 -514.70761 -514.70761 -5.5208185e-09 -1.2759819e-08 -5.5540441e-09 1.7514074e-09 -514.70761 0 Loop time of 1.61495 on 1 procs for 581 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.707100794 -514.707605004 -514.707605004 Force two-norm initial, final = 0.316347 1.21535e-11 Force max component initial, final = 0.305536 1.00968e-11 Final line search alpha, max atom move = 1 1.00968e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3255 | 1.3255 | 1.3255 | 0.0 | 82.08 Neigh | 0.060442 | 0.060442 | 0.060442 | 0.0 | 3.74 Comm | 0.053601 | 0.053601 | 0.053601 | 0.0 | 3.32 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.05 Other | | 0.1745 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 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 : 1189626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189626 -514.69953 -514.69953 75.18473 13.9833 13.117433 198.45346 -514.69953 0 1189700 -514.69962 -514.69962 -0.81108803 0.94220551 -10.745538 7.3700682 -514.69962 0 1189800 -514.69962 -514.69962 0.65029392 0.57280075 -0.69578963 2.0738706 -514.69962 0 1189900 -514.69962 -514.69962 -0.067066547 0.040831594 -0.085287297 -0.15674394 -514.69962 0 1189972 -514.69962 -514.69962 -0.016103807 -0.011707979 -0.016726985 -0.019876458 -514.69962 0 Loop time of 0.991452 on 1 procs for 346 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.699531329 -514.699623621 -514.699623621 Force two-norm initial, final = 0.159823 2.81681e-05 Force max component initial, final = 0.157037 1.57282e-05 Final line search alpha, max atom move = 1 1.57282e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84749 | 0.84749 | 0.84749 | 0.0 | 85.48 Neigh | 0.053394 | 0.053394 | 0.053394 | 0.0 | 5.39 Comm | 0.035058 | 0.035058 | 0.035058 | 0.0 | 3.54 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.05 Other | | 0.05489 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24771 ave 24771 max 24771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24771 Ave neighs/atom = 213.543 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189972 -514.72023 -514.72023 0.92701005 23.071317 -18.075419 -2.2148675 -514.72023 0 1190000 -514.7203 -514.7203 -2.1106883 -2.758077 -1.6061858 -1.9678021 -514.7203 0 1190100 -514.72031 -514.72031 -1.0552823 -1.975857 -1.8246474 0.63465751 -514.72031 0 1190200 -514.72031 -514.72031 -0.7669229 -0.41494513 -0.65049751 -1.2353261 -514.72031 0 1190300 -514.72031 -514.72031 -0.042574034 -0.041965548 0.080540322 -0.16629688 -514.72031 0 1190400 -514.72031 -514.72031 0.0067537532 -0.02403058 0.078387183 -0.034095343 -514.72031 0 1190500 -514.72031 -514.72031 -3.1991486e-05 -1.7756909e-05 1.341139e-05 -9.1628939e-05 -514.72031 0 1190600 -514.72031 -514.72031 -1.8669138e-05 -2.162994e-05 -5.7207038e-05 2.2829564e-05 -514.72031 0 1190682 -514.72031 -514.72031 -6.3169625e-08 -2.635944e-07 -1.6377833e-07 2.3786386e-07 -514.72031 0 Loop time of 1.86462 on 1 procs for 710 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.720234181 -514.720306225 -514.720306225 Force two-norm initial, final = 0.0484335 5.27894e-10 Force max component initial, final = 0.0185918 2.08596e-10 Final line search alpha, max atom move = 1 2.08596e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6105 | 1.6105 | 1.6105 | 0.0 | 86.37 Neigh | 0.0072632 | 0.0072632 | 0.0072632 | 0.0 | 0.39 Comm | 0.079018 | 0.079018 | 0.079018 | 0.0 | 4.24 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.05 Other | | 0.1667 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24775 ave 24775 max 24775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24775 Ave neighs/atom = 213.578 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 : 1190682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190682 -514.76841 -514.76841 -78.964249 22.153701 -51.188348 -207.8581 -514.76841 0 1190700 -514.7688 -514.7688 -49.365265 -25.272562 -50.978258 -71.844974 -514.7688 0 1190800 -514.76887 -514.76887 6.1523458 2.5152187 14.876226 1.0655924 -514.76887 0 1190900 -514.76887 -514.76887 0.4035375 -0.25771743 4.0879717 -2.6196417 -514.76887 0 1191000 -514.76887 -514.76887 -0.050041953 0.63642162 0.92937148 -1.715919 -514.76887 0 1191100 -514.76887 -514.76887 0.0048625009 -0.077046404 0.002683491 0.088950416 -514.76887 0 1191167 -514.76887 -514.76887 0.0015002272 -0.00018964004 -0.0065643545 0.011254676 -514.76887 0 Loop time of 1.21843 on 1 procs for 485 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.768409317 -514.768868433 -514.768868433 Force two-norm initial, final = 0.193978 1.19981e-05 Force max component initial, final = 0.164488 8.90625e-06 Final line search alpha, max atom move = 1 8.90625e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0436 | 1.0436 | 1.0436 | 0.0 | 85.65 Neigh | 0.042219 | 0.042219 | 0.042219 | 0.0 | 3.47 Comm | 0.031887 | 0.031887 | 0.031887 | 0.0 | 2.62 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.06 Other | | 0.09994 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24779 ave 24779 max 24779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24779 Ave neighs/atom = 213.612 Neighbor list builds = 45 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 : 1191167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191167 -514.84267 -514.84267 -148.21611 38.17603 -84.580058 -398.2443 -514.84267 0 1191200 -514.84371 -514.84371 38.534673 44.100766 44.847157 26.656098 -514.84371 0 1191300 -514.8438 -514.8438 0.93417897 5.1732731 2.4645885 -4.8353247 -514.8438 0 1191400 -514.8438 -514.8438 0.80618981 -2.3604687 2.8781616 1.9008765 -514.8438 0 1191500 -514.8438 -514.8438 0.56647729 -0.18118107 -0.19095232 2.0715653 -514.8438 0 1191600 -514.8438 -514.8438 0.08316091 0.44676577 -0.095945781 -0.10133726 -514.8438 0 1191700 -514.8438 -514.8438 0.01669584 0.034742917 0.0030618836 0.012282718 -514.8438 0 1191800 -514.8438 -514.8438 0.024786334 0.039671093 0.034513974 0.00017393566 -514.8438 0 1191821 -514.8438 -514.8438 -0.0017054179 -0.0015176195 -0.0076755296 0.0040768953 -514.8438 0 Loop time of 1.55467 on 1 procs for 654 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.842670843 -514.843798029 -514.843798029 Force two-norm initial, final = 0.352087 7.02676e-06 Force max component initial, final = 0.315111 6.07202e-06 Final line search alpha, max atom move = 1 6.07202e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3293 | 1.3293 | 1.3293 | 0.0 | 85.50 Neigh | 0.049594 | 0.049594 | 0.049594 | 0.0 | 3.19 Comm | 0.069457 | 0.069457 | 0.069457 | 0.0 | 4.47 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.05 Other | | 0.1053 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191821 -514.94052 -514.94052 -191.11904 94.082562 -115.32791 -552.11175 -514.94052 0 1191900 -514.94232 -514.94232 -5.2427488 -3.4948523 -11.945514 -0.28788009 -514.94232 0 1192000 -514.94234 -514.94234 2.3628133 -2.2492434 4.1482916 5.1893917 -514.94234 0 1192100 -514.94234 -514.94234 0.67555643 1.0065851 0.40200483 0.61807938 -514.94234 0 1192200 -514.94234 -514.94234 -0.035746589 -0.067563532 -0.020923619 -0.018752617 -514.94234 0 1192300 -514.94234 -514.94234 0.00093258116 0.003457664 -0.0015176077 0.00085768715 -514.94234 0 1192329 -514.94234 -514.94234 -0.0024224864 -0.0029239186 -0.0016182806 -0.0027252601 -514.94234 0 Loop time of 0.93654 on 1 procs for 508 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.940520402 -514.942344379 -514.942344379 Force two-norm initial, final = 0.484866 3.46513e-06 Force max component initial, final = 0.436768 2.31242e-06 Final line search alpha, max atom move = 1 2.31242e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78594 | 0.78594 | 0.78594 | 0.0 | 83.92 Neigh | 0.04124 | 0.04124 | 0.04124 | 0.0 | 4.40 Comm | 0.037566 | 0.037566 | 0.037566 | 0.0 | 4.01 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.07 Other | | 0.071 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24803 ave 24803 max 24803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24803 Ave neighs/atom = 213.819 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192329 -515.05754 -515.05754 -205.60208 180.22511 -140.51269 -656.51866 -515.05754 0 1192400 -515.05977 -515.05977 -41.174093 -32.174993 -51.07619 -40.271097 -515.05977 0 1192500 -515.05985 -515.05985 2.9737547 6.7091042 2.2899631 -0.077803107 -515.05985 0 1192600 -515.05985 -515.05985 0.19279586 0.24835798 0.069527863 0.26050175 -515.05985 0 1192700 -515.05985 -515.05985 -0.01836264 0.12346505 0.05182843 -0.2303814 -515.05985 0 1192800 -515.05985 -515.05985 -0.00024610474 0.0072589106 -0.0023349172 -0.0056623076 -515.05985 0 1192891 -515.05985 -515.05985 -9.4497681e-06 -1.3819076e-05 -8.0310322e-06 -6.4991959e-06 -515.05985 0 Loop time of 1.41649 on 1 procs for 562 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.057541352 -515.059854009 -515.059854009 Force two-norm initial, final = 0.584077 3.2095e-08 Force max component initial, final = 0.519231 1.09256e-08 Final line search alpha, max atom move = 1 1.09256e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1098 | 1.1098 | 1.1098 | 0.0 | 78.35 Neigh | 0.12316 | 0.12316 | 0.12316 | 0.0 | 8.69 Comm | 0.028249 | 0.028249 | 0.028249 | 0.0 | 1.99 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.04 Other | | 0.1545 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24823 ave 24823 max 24823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24823 Ave neighs/atom = 213.991 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192891 -515.18681 -515.18681 -198.21447 272.50899 -158.09791 -709.05448 -515.18681 0 1192900 -515.1886 -515.1886 116.40961 360.27436 -237.37054 226.32501 -515.1886 0 1193000 -515.18928 -515.18928 6.192981 8.7586185 11.154914 -1.3345892 -515.18928 0 1193100 -515.18928 -515.18928 -0.72635672 -5.3183739 2.1474552 0.99184849 -515.18928 0 1193200 -515.18929 -515.18929 -0.0012021873 0.044346514 0.055172906 -0.10312598 -515.18929 0 1193300 -515.18929 -515.18929 -0.003852136 -0.038069704 -0.035923638 0.062436934 -515.18929 0 1193400 -515.18929 -515.18929 -5.267723e-05 -6.605906e-05 -5.5664068e-05 -3.6308562e-05 -515.18929 0 1193500 -515.18929 -515.18929 -3.5955863e-07 8.7536736e-07 4.0372097e-07 -2.3577642e-06 -515.18929 0 1193530 -515.18929 -515.18929 1.0539746e-07 1.3250108e-07 9.1938397e-08 9.1752902e-08 -515.18929 0 Loop time of 1.03223 on 1 procs for 639 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.186812863 -515.189286701 -515.189286701 Force two-norm initial, final = 0.646983 1.60071e-10 Force max component initial, final = 0.560633 1.04726e-10 Final line search alpha, max atom move = 1 1.04726e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87266 | 0.87266 | 0.87266 | 0.0 | 84.54 Neigh | 0.043821 | 0.043821 | 0.043821 | 0.0 | 4.25 Comm | 0.035462 | 0.035462 | 0.035462 | 0.0 | 3.44 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.03 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.07 Other | | 0.07932 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24853 ave 24853 max 24853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24853 Ave neighs/atom = 214.25 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193530 -515.31915 -515.31915 -175.45483 351.70394 -167.04164 -711.02678 -515.31915 0 1193600 -515.3214 -515.3214 12.992986 5.4694148 30.335209 3.1743353 -515.3214 0 1193700 -515.32144 -515.32144 -0.32399126 -0.081747907 -0.15960068 -0.73062519 -515.32144 0 1193800 -515.32144 -515.32144 -0.064601583 -0.014742642 -0.19635655 0.017294445 -515.32144 0 1193900 -515.32144 -515.32144 -0.0004129936 -0.0079311456 -0.012700185 0.019392349 -515.32144 0 1194000 -515.32144 -515.32144 -3.2639048e-05 1.1656978e-05 -7.669873e-05 -3.2875391e-05 -515.32144 0 1194090 -515.32144 -515.32144 -3.3013196e-06 -2.785545e-06 -2.7058539e-06 -4.4125598e-06 -515.32144 0 Loop time of 0.686352 on 1 procs for 560 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.319148732 -515.321443893 -515.321443893 Force two-norm initial, final = 0.670989 4.69445e-09 Force max component initial, final = 0.562054 3.48842e-09 Final line search alpha, max atom move = 1 3.48842e-09 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57609 | 0.57609 | 0.57609 | 0.0 | 83.94 Neigh | 0.034276 | 0.034276 | 0.034276 | 0.0 | 4.99 Comm | 0.020086 | 0.020086 | 0.020086 | 0.0 | 2.93 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.10 Other | | 0.05511 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24880 ave 24880 max 24880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24880 Ave neighs/atom = 214.483 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194090 -515.44385 -515.44385 -142.16898 400.4938 -165.81303 -661.18771 -515.44385 0 1194100 -515.44514 -515.44514 156.55857 424.93406 -238.45105 283.19269 -515.44514 0 1194200 -515.44568 -515.44568 -2.4610292 -0.73878661 -4.7080076 -1.9362935 -515.44568 0 1194300 -515.44569 -515.44569 -0.061289322 -0.18383577 3.0647179 -3.0647501 -515.44569 0 1194400 -515.44569 -515.44569 -0.81379634 -0.89009761 0.74515474 -2.2964462 -515.44569 0 1194500 -515.44569 -515.44569 0.032688058 0.02998213 0.03075101 0.037331033 -515.44569 0 1194600 -515.44569 -515.44569 -3.4499499e-05 -5.458685e-05 -8.1020519e-06 -4.0809596e-05 -515.44569 0 1194700 -515.44569 -515.44569 5.5523512e-08 -8.396334e-07 6.7031754e-07 3.358864e-07 -515.44569 0 1194788 -515.44569 -515.44569 2.7665036e-07 2.9406992e-07 3.3808476e-07 1.977964e-07 -515.44569 0 Loop time of 1.17558 on 1 procs for 698 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.443852439 -515.445688311 -515.445688311 Force two-norm initial, final = 0.649676 3.88769e-10 Force max component initial, final = 0.522547 2.67175e-10 Final line search alpha, max atom move = 1 2.67175e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9907 | 0.9907 | 0.9907 | 0.0 | 84.27 Neigh | 0.033351 | 0.033351 | 0.033351 | 0.0 | 2.84 Comm | 0.025656 | 0.025656 | 0.025656 | 0.0 | 2.18 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.07 Other | | 0.1249 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194788 -515.54974 -515.54974 -102.78842 405.16198 -152.17742 -561.3498 -515.54974 0 1194800 -515.55069 -515.55069 -11.77231 -9.4489163 7.8202336 -33.688247 -515.55069 0 1194900 -515.55096 -515.55096 1.1443243 1.7014266 1.4196693 0.31187695 -515.55096 0 1195000 -515.55096 -515.55096 1.1611221 2.5772915 0.61186461 0.29421021 -515.55096 0 1195100 -515.55096 -515.55096 0.78317268 0.65718753 0.61951119 1.0728193 -515.55096 0 1195200 -515.55096 -515.55096 0.60337635 0.1452391 1.1299633 0.53492668 -515.55096 0 1195223 -515.55096 -515.55096 -0.078875992 -0.12465493 -0.01858273 -0.093390317 -515.55096 0 Loop time of 0.691231 on 1 procs for 435 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.549735822 -515.55095666 -515.55095666 Force two-norm initial, final = 0.578251 0.000124455 Force max component initial, final = 0.44357 9.84668e-05 Final line search alpha, max atom move = 1 9.84668e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57749 | 0.57749 | 0.57749 | 0.0 | 83.55 Neigh | 0.030932 | 0.030932 | 0.030932 | 0.0 | 4.47 Comm | 0.040088 | 0.040088 | 0.040088 | 0.0 | 5.80 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.07 Other | | 0.04216 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24887 ave 24887 max 24887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24887 Ave neighs/atom = 214.543 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 : 1195223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195223 -515.6264 -515.6264 -64.374107 355.45219 -128.56917 -420.00534 -515.6264 0 1195300 -515.62699 -515.62699 -4.0044818 4.4986722 -46.073971 29.561853 -515.62699 0 1195400 -515.62701 -515.62701 4.7184425 3.3199693 2.7913726 8.0439857 -515.62701 0 1195500 -515.62702 -515.62702 -0.5412587 -0.58799178 2.0032369 -3.0390213 -515.62702 0 1195600 -515.62702 -515.62702 0.10570898 0.012800818 0.23823416 0.066091969 -515.62702 0 1195700 -515.62702 -515.62702 -0.031359458 -0.042285876 -0.0084007693 -0.04339173 -515.62702 0 1195800 -515.62702 -515.62702 -2.9321173e-05 -0.00027684155 0.00011778835 7.1089682e-05 -515.62702 0 1195900 -515.62702 -515.62702 -3.6310646e-06 -4.5143185e-06 -3.1379356e-07 -6.0650818e-06 -515.62702 0 1195991 -515.62702 -515.62702 -1.4404644e-07 2.9784386e-07 1.8780463e-07 -9.177878e-07 -515.62702 0 Loop time of 2.05381 on 1 procs for 768 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.626399163 -515.627016319 -515.627016319 Force two-norm initial, final = 0.457316 7.86497e-10 Force max component initial, final = 0.331843 7.25215e-10 Final line search alpha, max atom move = 1 7.25215e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7052 | 1.7052 | 1.7052 | 0.0 | 83.03 Neigh | 0.09696 | 0.09696 | 0.09696 | 0.0 | 4.72 Comm | 0.045485 | 0.045485 | 0.045485 | 0.0 | 2.21 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.04 Other | | 0.2051 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24886 ave 24886 max 24886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24886 Ave neighs/atom = 214.534 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195991 -515.66561 -515.66561 -32.758379 250.85882 -100.26689 -248.86707 -515.66561 0 1196000 -515.66575 -515.66575 51.146656 60.181748 -51.715173 144.97339 -515.66575 0 1196100 -515.66579 -515.66579 -3.5672997 4.4782736 -0.47421077 -14.705962 -515.66579 0 1196200 -515.6658 -515.6658 0.61668817 -0.17528813 1.5280056 0.49734701 -515.6658 0 1196300 -515.6658 -515.6658 0.60001776 0.25401712 -0.73567347 2.2817096 -515.6658 0 1196400 -515.6658 -515.6658 0.020498915 0.045236637 0.0024489357 0.013811171 -515.6658 0 1196500 -515.6658 -515.6658 3.5597304e-05 9.0068911e-05 2.352201e-05 -6.7990108e-06 -515.6658 0 1196600 -515.6658 -515.6658 -2.9911582e-07 -9.1207021e-07 -2.969918e-06 2.9846408e-06 -515.6658 0 1196700 -515.6658 -515.6658 -4.2986372e-08 -1.0680054e-08 -4.5877778e-08 -7.2401283e-08 -515.6658 0 1196742 -515.6658 -515.6658 2.7452625e-08 4.0235563e-08 2.5509444e-08 1.6612869e-08 -515.6658 0 Loop time of 1.63262 on 1 procs for 751 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.665614582 -515.665796289 -515.665796289 Force two-norm initial, final = 0.294225 4.02126e-11 Force max component initial, final = 0.198187 3.1782e-11 Final line search alpha, max atom move = 1 3.1782e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4496 | 1.4496 | 1.4496 | 0.0 | 88.79 Neigh | 0.020702 | 0.020702 | 0.020702 | 0.0 | 1.27 Comm | 0.042034 | 0.042034 | 0.042034 | 0.0 | 2.57 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.06 Other | | 0.1191 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24864 ave 24864 max 24864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24864 Ave neighs/atom = 214.345 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 : 1196742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196742 -515.66238 -515.66238 -6.2219117 107.44605 -67.775637 -58.336151 -515.66238 0 1196800 -515.6624 -515.6624 -0.11017276 -0.89128669 -0.80044255 1.361211 -515.6624 0 1196900 -515.6624 -515.6624 -0.059836256 0.081447517 -0.34022643 0.079270143 -515.6624 0 1197000 -515.6624 -515.6624 -0.03584933 0.081719121 0.0078593909 -0.1971265 -515.6624 0 1197100 -515.6624 -515.6624 -0.0031521798 0.0014057606 -0.0088443583 -0.0020179418 -515.6624 0 1197147 -515.6624 -515.6624 -0.00011994298 -0.0030279643 0.0060126379 -0.0033445025 -515.6624 0 Loop time of 0.887421 on 1 procs for 405 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.662376707 -515.662398493 -515.662398493 Force two-norm initial, final = 0.11243 6.313e-06 Force max component initial, final = 0.084883 4.75015e-06 Final line search alpha, max atom move = 1 4.75015e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78866 | 0.78866 | 0.78866 | 0.0 | 88.87 Neigh | 0.0061152 | 0.0061152 | 0.0061152 | 0.0 | 0.69 Comm | 0.045797 | 0.045797 | 0.045797 | 0.0 | 5.16 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.06 Other | | 0.04621 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 214.207 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 : 1197147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197147 -515.61549 -515.61549 19.405429 -51.239293 -31.928916 141.3845 -515.61549 0 1197200 -515.61568 -515.61568 -0.70925516 -0.83906901 -0.45840837 -0.8302881 -515.61568 0 1197300 -515.61569 -515.61569 0.11682639 0.10118081 0.3945815 -0.14528314 -515.61569 0 1197400 -515.61569 -515.61569 -0.038175084 -0.027052835 -0.033998507 -0.053473909 -515.61569 0 1197500 -515.61569 -515.61569 5.444758e-05 -0.014737784 0.0077338262 0.0071673002 -515.61569 0 1197600 -515.61569 -515.61569 -4.1656761e-06 5.392304e-07 -8.290062e-06 -4.7461968e-06 -515.61569 0 1197682 -515.61569 -515.61569 3.4185313e-09 -9.9626615e-10 5.0970373e-09 6.1548228e-09 -515.61569 0 Loop time of 0.654137 on 1 procs for 535 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 = -515.615492819 -515.615686056 -515.615686056 Force two-norm initial, final = 0.14067 9.47069e-12 Force max component initial, final = 0.111694 4.86215e-12 Final line search alpha, max atom move = 1 4.86215e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56438 | 0.56438 | 0.56438 | 0.0 | 86.28 Neigh | 0.0094206 | 0.0094206 | 0.0094206 | 0.0 | 1.44 Comm | 0.017542 | 0.017542 | 0.017542 | 0.0 | 2.68 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.09 Other | | 0.0621 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24852 ave 24852 max 24852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24852 Ave neighs/atom = 214.241 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 : 1197682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197682 -515.52775 -515.52775 46.756791 -201.03075 4.6978964 336.60323 -515.52775 0 1197700 -515.52836 -515.52836 14.781693 44.431116 28.162217 -28.248254 -515.52836 0 1197800 -515.52843 -515.52843 0.69262374 5.2388212 -4.5600983 1.3991483 -515.52843 0 1197900 -515.52843 -515.52843 2.3779345 0.94025719 4.829896 1.3636503 -515.52843 0 1198000 -515.52843 -515.52843 0.15333657 -0.63885767 1.156035 -0.057167615 -515.52843 0 1198100 -515.52843 -515.52843 0.090624913 0.12685102 0.093875322 0.0511484 -515.52843 0 1198200 -515.52843 -515.52843 0.00085258245 -0.00052647572 -0.00077239215 0.0038566152 -515.52843 0 1198262 -515.52843 -515.52843 -0.0010320778 0.0039332246 -0.0007915761 -0.006237882 -515.52843 0 Loop time of 0.787375 on 1 procs for 580 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.527748314 -515.528434269 -515.528434269 Force two-norm initial, final = 0.333957 7.218e-06 Force max component initial, final = 0.265924 4.92766e-06 Final line search alpha, max atom move = 1 4.92766e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68393 | 0.68393 | 0.68393 | 0.0 | 86.86 Neigh | 0.019522 | 0.019522 | 0.019522 | 0.0 | 2.48 Comm | 0.021171 | 0.021171 | 0.021171 | 0.0 | 2.69 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.09 Other | | 0.06184 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24845 ave 24845 max 24845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24845 Ave neighs/atom = 214.181 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198262 -515.40558 -515.40558 77.862337 -319.56975 39.309722 513.84704 -515.40558 0 1198300 -515.40694 -515.40694 84.899388 80.801718 43.250687 130.64576 -515.40694 0 1198400 -515.407 -515.407 -5.937518 -17.015597 -6.3020481 5.5050909 -515.407 0 1198500 -515.407 -515.407 -0.21951491 2.1807436 -0.57388207 -2.2654063 -515.407 0 1198600 -515.407 -515.407 0.78473633 -0.24486636 1.2171486 1.3819267 -515.407 0 1198700 -515.407 -515.407 0.0044202295 -0.044095177 -0.037445318 0.094801183 -515.407 0 1198800 -515.407 -515.407 -0.018441675 -0.028816201 -0.032770938 0.006262113 -515.407 0 1198900 -515.407 -515.407 -0.0023638086 -0.0059154733 0.0032518376 -0.0044277901 -515.407 0 1199000 -515.407 -515.407 -0.00043497571 -0.00073075622 -0.00018283218 -0.00039133874 -515.407 0 1199100 -515.407 -515.407 -1.3662301e-07 5.7195809e-08 -9.6870596e-08 -3.7019424e-07 -515.407 0 1199112 -515.407 -515.407 -8.7811632e-09 3.8498681e-08 -6.7161638e-09 -5.8126007e-08 -515.407 0 Loop time of 1.21613 on 1 procs for 850 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.405580848 -515.407002566 -515.407002566 Force two-norm initial, final = 0.509461 5.85509e-11 Force max component initial, final = 0.405977 4.59184e-11 Final line search alpha, max atom move = 1 4.59184e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0275 | 1.0275 | 1.0275 | 0.0 | 84.49 Neigh | 0.051233 | 0.051233 | 0.051233 | 0.0 | 4.21 Comm | 0.049143 | 0.049143 | 0.049143 | 0.0 | 4.04 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.08 Other | | 0.08708 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24841 ave 24841 max 24841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24841 Ave neighs/atom = 214.147 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199112 -515.25836 -515.25836 116.75567 -386.77468 70.753635 666.28806 -515.25836 0 1199200 -515.26061 -515.26061 -20.319342 -19.087432 -1.5591327 -40.311461 -515.26061 0 1199300 -515.26064 -515.26064 0.14460433 0.96641619 0.40346438 -0.93606758 -515.26064 0 1199400 -515.26065 -515.26065 -0.10942635 -0.81462478 -0.79086699 1.2772127 -515.26065 0 1199500 -515.26065 -515.26065 0.071817124 0.077357637 0.063134984 0.07495875 -515.26065 0 1199600 -515.26065 -515.26065 0.00092756921 0.00092142314 0.00099394674 0.00086733776 -515.26065 0 1199700 -515.26065 -515.26065 4.4628406e-07 7.0920621e-07 1.337211e-06 -7.0756504e-07 -515.26065 0 1199800 -515.26065 -515.26065 -5.1425414e-08 -3.0876163e-07 8.7449034e-08 6.7036357e-08 -515.26065 0 1199841 -515.26065 -515.26065 6.7742673e-09 6.4713166e-09 4.2041472e-09 9.6473381e-09 -515.26065 0 Loop time of 1.89547 on 1 procs for 729 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.258361439 -515.260645378 -515.260645378 Force two-norm initial, final = 0.647409 1.67957e-11 Force max component initial, final = 0.526472 7.62192e-12 Final line search alpha, max atom move = 1 7.62192e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6608 | 1.6608 | 1.6608 | 0.0 | 87.62 Neigh | 0.04312 | 0.04312 | 0.04312 | 0.0 | 2.27 Comm | 0.043063 | 0.043063 | 0.043063 | 0.0 | 2.27 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.05 Other | | 0.1475 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24854 ave 24854 max 24854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24854 Ave neighs/atom = 214.259 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199841 -515.09747 -515.09747 166.72789 -389.29176 97.768757 791.70667 -515.09747 0 1199900 -515.10056 -515.10056 -19.969912 -57.525228 -93.469826 91.085317 -515.10056 0 1200000 -515.10062 -515.10062 -0.28310421 -0.86118423 0.13634813 -0.12447654 -515.10062 0 1200100 -515.10062 -515.10062 -0.018933516 0.014665731 -0.00040581775 -0.071060461 -515.10062 0 1200152 -515.10062 -515.10062 0.00017876393 0.00027880499 -2.3531513e-05 0.00028101831 -515.10062 0 Loop time of 0.499388 on 1 procs for 311 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.097470411 -515.100619908 -515.100619908 Force two-norm initial, final = 0.742122 1.01433e-06 Force max component initial, final = 0.625674 2.22058e-07 Final line search alpha, max atom move = 1 2.22058e-07 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41078 | 0.41078 | 0.41078 | 0.0 | 82.26 Neigh | 0.038188 | 0.038188 | 0.038188 | 0.0 | 7.65 Comm | 0.013814 | 0.013814 | 0.013814 | 0.0 | 2.77 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.08 Other | | 0.03614 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24850 ave 24850 max 24850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24850 Ave neighs/atom = 214.224 Neighbor list builds = 63 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 : 1200152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200152 -514.93515 -514.93515 221.54428 -333.14806 113.68731 884.09361 -514.93515 0 1200200 -514.93887 -514.93887 -23.633963 -0.63082913 -119.07006 48.799005 -514.93887 0 1200300 -514.93901 -514.93901 -9.8465954 -15.644454 -1.9097039 -11.985628 -514.93901 0 1200400 -514.93901 -514.93901 0.56631484 -0.027827048 0.29973555 1.427036 -514.93901 0 1200500 -514.93901 -514.93901 0.00034101558 -0.0012215979 0.0024395644 -0.00019491981 -514.93901 0 1200600 -514.93901 -514.93901 2.8627598e-06 4.3427796e-06 1.4614116e-06 2.7840881e-06 -514.93901 0 1200700 -514.93901 -514.93901 1.8707005e-08 4.061766e-08 1.7881795e-08 -2.378441e-09 -514.93901 0 1200711 -514.93901 -514.93901 -5.8462358e-09 -3.0749419e-09 -5.5348843e-09 -8.9288813e-09 -514.93901 0 Loop time of 1.07666 on 1 procs for 559 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.935150865 -514.939014991 -514.939014991 Force two-norm initial, final = 0.795144 1.29051e-11 Force max component initial, final = 0.698849 7.05736e-12 Final line search alpha, max atom move = 1 7.05736e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93958 | 0.93958 | 0.93958 | 0.0 | 87.27 Neigh | 0.039675 | 0.039675 | 0.039675 | 0.0 | 3.69 Comm | 0.022192 | 0.022192 | 0.022192 | 0.0 | 2.06 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.06 Other | | 0.07444 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24812 ave 24812 max 24812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24812 Ave neighs/atom = 213.897 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200711 -514.78301 -514.78301 267.80024 -238.68045 115.57607 926.50511 -514.78301 0 1200800 -514.78718 -514.78718 74.471649 30.824129 60.255381 132.33544 -514.78718 0 1200900 -514.78723 -514.78723 -0.97744644 -0.58335271 -1.5062198 -0.84276681 -514.78723 0 1201000 -514.78723 -514.78723 0.18241438 0.087982342 0.39667471 0.062586072 -514.78723 0 1201100 -514.78723 -514.78723 0.010049369 -0.017461303 0.038509396 0.0091000134 -514.78723 0 1201200 -514.78723 -514.78723 3.4610708e-06 5.574132e-05 3.2537763e-05 -7.7895871e-05 -514.78723 0 1201300 -514.78723 -514.78723 -8.1481579e-08 -1.8122254e-08 2.5432162e-07 -4.806441e-07 -514.78723 0 1201400 -514.78723 -514.78723 -5.0650474e-09 -6.0665409e-09 -4.9231481e-09 -4.2054532e-09 -514.78723 0 1201425 -514.78723 -514.78723 -7.5054964e-09 1.4301929e-09 -1.1876288e-08 -1.2070394e-08 -514.78723 0 Loop time of 2.03827 on 1 procs for 714 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.783008633 -514.787228532 -514.787228532 Force two-norm initial, final = 0.804382 1.38172e-11 Force max component initial, final = 0.732603 9.54374e-12 Final line search alpha, max atom move = 1 9.54374e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6473 | 1.6473 | 1.6473 | 0.0 | 80.82 Neigh | 0.12325 | 0.12325 | 0.12325 | 0.0 | 6.05 Comm | 0.070834 | 0.070834 | 0.070834 | 0.0 | 3.48 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.05 Other | | 0.1957 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 77 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201425 -514.65047 -514.65047 293.0373 -131.03861 105.10125 905.04924 -514.65047 0 1201500 -514.65438 -514.65438 -25.16496 -36.40349 -11.961723 -27.129668 -514.65438 0 1201600 -514.65452 -514.65452 0.37777788 -1.2722292 1.1350669 1.2704959 -514.65452 0 1201700 -514.65452 -514.65452 -0.41338616 -0.44292694 -0.78508917 -0.012142366 -514.65452 0 1201800 -514.65452 -514.65452 -0.26531216 -0.22353308 -0.22319041 -0.34921298 -514.65452 0 1201900 -514.65452 -514.65452 -7.8324116e-06 -0.00013072263 -0.00011034414 0.00021756954 -514.65452 0 1202000 -514.65452 -514.65452 -5.7631524e-07 -5.8077006e-07 -1.3719672e-07 -1.0109789e-06 -514.65452 0 1202100 -514.65452 -514.65452 -3.5115042e-08 -1.404139e-08 -3.7517856e-08 -5.3785878e-08 -514.65452 0 1202127 -514.65452 -514.65452 6.9671477e-09 8.5497744e-09 7.9298264e-09 4.4218424e-09 -514.65452 0 Loop time of 1.99891 on 1 procs for 702 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.650469702 -514.654519584 -514.654519584 Force two-norm initial, final = 0.766944 1.30443e-11 Force max component initial, final = 0.715913 6.76626e-12 Final line search alpha, max atom move = 1 6.76626e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6529 | 1.6529 | 1.6529 | 0.0 | 82.69 Neigh | 0.10769 | 0.10769 | 0.10769 | 0.0 | 5.39 Comm | 0.069638 | 0.069638 | 0.069638 | 0.0 | 3.48 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.05 Other | | 0.1676 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202127 -514.54381 -514.54381 290.1837 -34.856832 86.336052 819.07188 -514.54381 0 1202200 -514.5471 -514.5471 36.669021 19.180419 50.86833 39.958313 -514.5471 0 1202300 -514.54715 -514.54715 3.0838903 1.8120045 4.4733629 2.9663036 -514.54715 0 1202400 -514.54715 -514.54715 0.18626366 0.20725757 0.28985836 0.061675045 -514.54715 0 1202500 -514.54715 -514.54715 -0.27921527 -0.75233024 -0.19860294 0.11328737 -514.54715 0 1202600 -514.54715 -514.54715 -0.00076418539 -0.0001886662 -0.00070914727 -0.0013947427 -514.54715 0 1202700 -514.54715 -514.54715 0.0003687952 0.00066508388 0.0002602351 0.00018106662 -514.54715 0 1202710 -514.54715 -514.54715 -1.0692547e-05 -1.3561916e-05 -1.549156e-05 -3.0241659e-06 -514.54715 0 Loop time of 1.08016 on 1 procs for 583 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.543810435 -514.547151367 -514.547151367 Force two-norm initial, final = 0.684912 2.88966e-08 Force max component initial, final = 0.648181 1.22647e-08 Final line search alpha, max atom move = 1 1.22647e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87254 | 0.87254 | 0.87254 | 0.0 | 80.78 Neigh | 0.11331 | 0.11331 | 0.11331 | 0.0 | 10.49 Comm | 0.024109 | 0.024109 | 0.024109 | 0.0 | 2.23 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.08 Other | | 0.06917 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24796 ave 24796 max 24796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24796 Ave neighs/atom = 213.759 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202710 -514.46616 -514.46616 252.23693 21.518779 63.078507 672.11352 -514.46616 0 1202800 -514.46837 -514.46837 -1.5505102 -7.3463178 7.9025277 -5.2077404 -514.46837 0 1202900 -514.4684 -514.4684 0.34384222 -0.92202379 0.13597806 1.8175724 -514.4684 0 1203000 -514.4684 -514.4684 -0.57754398 -0.80359761 0.34788184 -1.2769162 -514.4684 0 1203100 -514.4684 -514.4684 0.80034508 0.5847652 0.95053539 0.86573464 -514.4684 0 1203200 -514.4684 -514.4684 0.00022220942 -0.00022678118 0.0015557654 -0.00066235593 -514.4684 0 1203300 -514.4684 -514.4684 -1.7408226e-06 3.6454233e-05 4.5884037e-05 -8.7560738e-05 -514.4684 0 1203400 -514.4684 -514.4684 -2.6951246e-07 2.7220691e-06 -2.0191243e-06 -1.5114821e-06 -514.4684 0 1203500 -514.4684 -514.4684 3.4685262e-08 3.0910391e-08 3.7608664e-08 3.5536731e-08 -514.4684 0 1203593 -514.4684 -514.4684 -6.6406574e-08 -8.8904848e-08 -7.5637663e-08 -3.4677212e-08 -514.4684 0 Loop time of 1.79944 on 1 procs for 883 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.466159445 -514.468399363 -514.468399363 Force two-norm initial, final = 0.558979 9.68372e-11 Force max component initial, final = 0.532115 7.04107e-11 Final line search alpha, max atom move = 1 7.04107e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4782 | 1.4782 | 1.4782 | 0.0 | 82.15 Neigh | 0.10979 | 0.10979 | 0.10979 | 0.0 | 6.10 Comm | 0.067897 | 0.067897 | 0.067897 | 0.0 | 3.77 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.0022047 | 0.0022047 | 0.0022047 | 0.0 | 0.12 Other | | 0.1412 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24792 ave 24792 max 24792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24792 Ave neighs/atom = 213.724 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203593 -514.41826 -514.41826 183.81357 36.359222 38.217435 476.86404 -514.41826 0 1203600 -514.4188 -514.4188 -16.461966 -82.642758 -82.871222 116.12808 -514.4188 0 1203700 -514.41934 -514.41934 1.5412613 3.982795 0.98297861 -0.34198976 -514.41934 0 1203800 -514.41935 -514.41935 2.1229769 2.474004 2.0604065 1.8345201 -514.41935 0 1203900 -514.41935 -514.41935 -0.35226456 -0.40994501 -0.25474085 -0.39210782 -514.41935 0 1204000 -514.41935 -514.41935 0.0081494644 0.0198292 0.018839016 -0.014219823 -514.41935 0 1204037 -514.41935 -514.41935 0.016279405 -0.024358912 0.015808038 0.05738909 -514.41935 0 Loop time of 0.907321 on 1 procs for 444 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.418262141 -514.419345328 -514.419345328 Force two-norm initial, final = 0.39487 5.84354e-05 Force max component initial, final = 0.37768 4.54535e-05 Final line search alpha, max atom move = 1 4.54535e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73781 | 0.73781 | 0.73781 | 0.0 | 81.32 Neigh | 0.041069 | 0.041069 | 0.041069 | 0.0 | 4.53 Comm | 0.020028 | 0.020028 | 0.020028 | 0.0 | 2.21 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.08 Other | | 0.1076 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 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 : 1204037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204037 -514.3997 -514.3997 99.557712 29.674975 15.610771 253.38739 -514.3997 0 1204100 -514.39994 -514.39994 -0.8104913 -0.47425693 -2.4911085 0.53389153 -514.39994 0 1204200 -514.39996 -514.39996 -0.84297447 -1.0292152 -0.71517355 -0.78453463 -514.39996 0 1204300 -514.39996 -514.39996 -0.21979339 -0.046425732 -0.31407837 -0.29887607 -514.39996 0 1204400 -514.39996 -514.39996 -0.0014831496 -0.013751702 -0.0065627274 0.01586498 -514.39996 0 1204500 -514.39996 -514.39996 1.5935195e-05 -4.0551368e-05 0.00015806546 -6.9708504e-05 -514.39996 0 1204600 -514.39996 -514.39996 4.9521219e-06 -4.0117331e-06 1.2558404e-05 6.309695e-06 -514.39996 0 1204700 -514.39996 -514.39996 6.7375391e-09 5.398969e-10 9.3760343e-09 1.0296686e-08 -514.39996 0 1204707 -514.39996 -514.39996 -1.4607341e-08 2.5047284e-09 -7.1280229e-10 -4.561395e-08 -514.39996 0 Loop time of 1.28135 on 1 procs for 670 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.399695269 -514.399960006 -514.399960006 Force two-norm initial, final = 0.208178 3.85052e-11 Force max component initial, final = 0.200741 3.6137e-11 Final line search alpha, max atom move = 1 3.6137e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0451 | 1.0451 | 1.0451 | 0.0 | 81.56 Neigh | 0.10523 | 0.10523 | 0.10523 | 0.0 | 8.21 Comm | 0.041466 | 0.041466 | 0.041466 | 0.0 | 3.24 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.06 Other | | 0.08868 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24771 ave 24771 max 24771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24771 Ave neighs/atom = 213.543 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204707 -514.40985 -514.40985 7.2263963 9.6277499 -5.6277126 17.679152 -514.40985 0 1204800 -514.40988 -514.40988 1.5755069 5.4178787 -1.8621166 1.1707587 -514.40988 0 1204900 -514.40989 -514.40989 0.8110308 -1.8738062 5.2801335 -0.97323488 -514.40989 0 1205000 -514.40989 -514.40989 -0.40924151 -0.44531894 0.38391524 -1.1663208 -514.40989 0 1205100 -514.40989 -514.40989 0.00065450392 -0.0016875118 -0.0018615041 0.0055125276 -514.40989 0 1205200 -514.40989 -514.40989 0.00017515555 0.00020952318 0.00017764682 0.00013829664 -514.40989 0 1205300 -514.40989 -514.40989 4.9540815e-07 8.9323133e-07 2.6590323e-06 -2.0660392e-06 -514.40989 0 1205400 -514.40989 -514.40989 7.2397293e-07 9.2035729e-07 6.1495342e-07 6.3660808e-07 -514.40989 0 1205500 -514.40989 -514.40989 3.0345444e-08 2.1413331e-08 2.2685453e-08 4.6937547e-08 -514.40989 0 1205523 -514.40989 -514.40989 9.993878e-09 -3.5432454e-09 1.9174259e-08 1.4350621e-08 -514.40989 0 Loop time of 1.62768 on 1 procs for 816 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.409850103 -514.409887119 -514.409887119 Force two-norm initial, final = 0.0309615 2.18006e-11 Force max component initial, final = 0.0140079 1.51925e-11 Final line search alpha, max atom move = 1 1.51925e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4569 | 1.4569 | 1.4569 | 0.0 | 89.51 Neigh | 0.0073297 | 0.0073297 | 0.0073297 | 0.0 | 0.45 Comm | 0.060074 | 0.060074 | 0.060074 | 0.0 | 3.69 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.06 Other | | 0.1021 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24755 ave 24755 max 24755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24755 Ave neighs/atom = 213.405 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 : 1205523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205523 -514.44824 -514.44824 -86.625787 -14.445344 -26.868048 -218.56397 -514.44824 0 1205600 -514.44869 -514.44869 -4.2768806 14.293748 14.609225 -41.733615 -514.44869 0 1205700 -514.4487 -514.4487 0.094195049 1.8896369 -0.60329267 -1.0037591 -514.4487 0 1205800 -514.4487 -514.4487 2.2610276 1.1057203 1.8325796 3.8447827 -514.4487 0 1205900 -514.4487 -514.4487 0.11689142 0.19723331 0.063140439 0.090300499 -514.4487 0 1206000 -514.4487 -514.4487 0.0071728112 0.011468705 0.0022132146 0.0078365138 -514.4487 0 1206100 -514.4487 -514.4487 8.8614567e-05 1.2795343e-05 0.00049317671 -0.00024012835 -514.4487 0 1206200 -514.4487 -514.4487 3.4974937e-06 7.456065e-06 -1.1975937e-05 1.5012353e-05 -514.4487 0 1206300 -514.4487 -514.4487 -5.4567009e-09 1.2002313e-08 1.3117217e-08 -4.1489632e-08 -514.4487 0 1206400 -514.4487 -514.4487 -3.5289199e-08 -3.2451304e-08 -8.7810057e-08 1.4393764e-08 -514.4487 0 1206472 -514.4487 -514.4487 -1.0029181e-08 -1.4700194e-08 -5.9434093e-09 -9.4439385e-09 -514.4487 0 Loop time of 1.59656 on 1 procs for 949 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.44824373 -514.448704933 -514.448704933 Force two-norm initial, final = 0.19319 1.74084e-11 Force max component initial, final = 0.173175 1.16459e-11 Final line search alpha, max atom move = 1 1.16459e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3044 | 1.3044 | 1.3044 | 0.0 | 81.70 Neigh | 0.075555 | 0.075555 | 0.075555 | 0.0 | 4.73 Comm | 0.053653 | 0.053653 | 0.053653 | 0.0 | 3.36 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.07 Other | | 0.1617 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24755 ave 24755 max 24755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24755 Ave neighs/atom = 213.405 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 : 1206472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206472 -514.51466 -514.51466 -177.18254 -33.168712 -49.934036 -448.44487 -514.51466 0 1206500 -514.5159 -514.5159 15.946647 -7.3536536 -33.042233 88.235828 -514.5159 0 1206600 -514.51608 -514.51608 13.12787 12.798381 17.416284 9.1689449 -514.51608 0 1206700 -514.51609 -514.51609 -1.8304314 -1.0427356 -2.6990434 -1.7495153 -514.51609 0 1206800 -514.51609 -514.51609 -0.29233103 -0.81788343 -0.11679853 0.057688873 -514.51609 0 1206900 -514.51609 -514.51609 0.10681093 -0.16918988 0.1303678 0.35925486 -514.51609 0 1206968 -514.51609 -514.51609 -0.047195684 -0.077694521 -0.029282851 -0.03460968 -514.51609 0 Loop time of 0.673662 on 1 procs for 496 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.514663416 -514.516089683 -514.516089683 Force two-norm initial, final = 0.384524 7.15131e-05 Force max component initial, final = 0.355262 6.1535e-05 Final line search alpha, max atom move = 1 6.1535e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56344 | 0.56344 | 0.56344 | 0.0 | 83.64 Neigh | 0.041764 | 0.041764 | 0.041764 | 0.0 | 6.20 Comm | 0.018706 | 0.018706 | 0.018706 | 0.0 | 2.78 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.08 Other | | 0.0491 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24719 ave 24719 max 24719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24719 Ave neighs/atom = 213.095 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206968 -514.60885 -514.60885 -250.26775 -21.586704 -72.959547 -656.25699 -514.60885 0 1207000 -514.61118 -514.61118 -9.9025261 -36.29915 30.752995 -24.161423 -514.61118 0 1207100 -514.6115 -514.6115 2.8256935 3.332018 -4.8003433 9.9454058 -514.6115 0 1207200 -514.61151 -514.61151 0.78650426 0.259511 0.67805352 1.4219483 -514.61151 0 1207300 -514.61151 -514.61151 0.34055439 0.56854107 0.16741478 0.28570732 -514.61151 0 1207400 -514.61151 -514.61151 0.0010715422 0.003515108 -0.0007722492 0.00047176791 -514.61151 0 1207500 -514.61151 -514.61151 2.0110914e-06 -2.8702461e-05 -2.2405412e-05 5.7141147e-05 -514.61151 0 1207600 -514.61151 -514.61151 -1.6322292e-08 -1.6352444e-08 -1.3628696e-08 -1.8985735e-08 -514.61151 0 1207604 -514.61151 -514.61151 -9.2416512e-09 -2.2430126e-08 -6.1512482e-09 8.564203e-10 -514.61151 0 Loop time of 1.24836 on 1 procs for 636 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.608854018 -514.611505916 -514.611505916 Force two-norm initial, final = 0.556452 2.69407e-11 Force max component initial, final = 0.519744 1.7758e-11 Final line search alpha, max atom move = 1 1.7758e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0621 | 1.0621 | 1.0621 | 0.0 | 85.08 Neigh | 0.037027 | 0.037027 | 0.037027 | 0.0 | 2.97 Comm | 0.024111 | 0.024111 | 0.024111 | 0.0 | 1.93 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.06 Other | | 0.1242 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24755 ave 24755 max 24755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24755 Ave neighs/atom = 213.405 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207604 -514.72944 -514.72944 -294.45533 32.317532 -92.969362 -822.71416 -514.72944 0 1207700 -514.73317 -514.73317 -16.112719 17.36917 -4.938499 -60.768826 -514.73317 0 1207800 -514.73319 -514.73319 -1.3621496 -2.3332368 -1.359941 -0.39327096 -514.73319 0 1207900 -514.73319 -514.73319 -0.9780767 -2.3427876 -0.15433446 -0.43710806 -514.73319 0 1208000 -514.73319 -514.73319 -0.40778226 0.89254809 -1.1876109 -0.92828397 -514.73319 0 1208100 -514.73319 -514.73319 -0.72697177 -0.90564985 -0.5488901 -0.72637536 -514.73319 0 1208200 -514.73319 -514.73319 0.060884633 0.046743768 0.10439671 0.03151342 -514.73319 0 1208300 -514.73319 -514.73319 -0.038586551 -0.03619644 -0.053530491 -0.026032721 -514.73319 0 1208330 -514.73319 -514.73319 0.0042391773 0.0047738314 -0.0041820152 0.012125716 -514.73319 0 Loop time of 1.1879 on 1 procs for 726 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.729435527 -514.733193047 -514.733193047 Force two-norm initial, final = 0.694629 1.43601e-05 Force max component initial, final = 0.651328 9.59967e-06 Final line search alpha, max atom move = 1 9.59967e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98174 | 0.98174 | 0.98174 | 0.0 | 82.64 Neigh | 0.04193 | 0.04193 | 0.04193 | 0.0 | 3.53 Comm | 0.044791 | 0.044791 | 0.044791 | 0.0 | 3.77 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.07 Other | | 0.1184 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24763 ave 24763 max 24763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24763 Ave neighs/atom = 213.474 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208330 -514.87253 -514.87253 -309.54672 113.23428 -107.98349 -933.89096 -514.87253 0 1208400 -514.8768 -514.8768 58.445479 11.834074 79.654293 83.84807 -514.8768 0 1208500 -514.87696 -514.87696 -6.344991 -6.7557397 -3.4853159 -8.7939175 -514.87696 0 1208600 -514.87696 -514.87696 -1.111652 -1.7941167 -0.95571995 -0.58511947 -514.87696 0 1208700 -514.87696 -514.87696 -0.25716008 -3.6895207 1.4744852 1.4435553 -514.87696 0 1208800 -514.87696 -514.87696 -0.13220961 -0.055962913 -0.34328193 0.0026160202 -514.87696 0 1208900 -514.87696 -514.87696 -0.0014649111 -0.00027319983 -0.0013138615 -0.0028076719 -514.87696 0 1209000 -514.87696 -514.87696 -0.0013232918 -0.0021018375 0.0027504396 -0.0046184776 -514.87696 0 1209100 -514.87696 -514.87696 1.0383382e-08 -8.4982399e-07 5.7672356e-07 3.0425058e-07 -514.87696 0 1209155 -514.87696 -514.87696 -1.6116763e-08 2.5036587e-08 3.4781041e-08 -1.0816792e-07 -514.87696 0 Loop time of 1.5694 on 1 procs for 825 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.872534443 -514.876964674 -514.876964674 Force two-norm initial, final = 0.79115 9.4988e-11 Force max component initial, final = 0.739032 8.56011e-11 Final line search alpha, max atom move = 1 8.56011e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2626 | 1.2626 | 1.2626 | 0.0 | 80.45 Neigh | 0.13424 | 0.13424 | 0.13424 | 0.0 | 8.55 Comm | 0.034369 | 0.034369 | 0.034369 | 0.0 | 2.19 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.06 Other | | 0.137 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24775 ave 24775 max 24775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24775 Ave neighs/atom = 213.578 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209155 -515.03106 -515.03106 -295.69954 205.51734 -113.84762 -978.76833 -515.03106 0 1209200 -515.03523 -515.03523 2.183369 28.935785 48.468455 -70.854134 -515.03523 0 1209300 -515.03555 -515.03555 -5.3376022 13.275743 -17.613773 -11.674776 -515.03555 0 1209400 -515.03556 -515.03556 -0.56178298 1.4369574 -3.164596 0.042289658 -515.03556 0 1209500 -515.03556 -515.03556 0.63084652 0.69418197 1.0057806 0.19257699 -515.03556 0 1209600 -515.03556 -515.03556 -0.085920735 -0.37240616 0.035991119 0.078652832 -515.03556 0 1209700 -515.03556 -515.03556 0.00015540468 0.000206797 -0.0011318344 0.0013912514 -515.03556 0 1209800 -515.03556 -515.03556 1.6095868e-05 2.9614942e-05 1.9106197e-05 -4.335349e-07 -515.03556 0 1209861 -515.03556 -515.03556 3.9990395e-06 4.7233616e-06 2.3265415e-06 4.9472155e-06 -515.03556 0 Loop time of 1.53428 on 1 procs for 706 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.031057327 -515.035560575 -515.035560575 Force two-norm initial, final = 0.838503 5.74443e-09 Force max component initial, final = 0.77422 3.91362e-09 Final line search alpha, max atom move = 1 3.91362e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1821 | 1.1821 | 1.1821 | 0.0 | 77.05 Neigh | 0.12614 | 0.12614 | 0.12614 | 0.0 | 8.22 Comm | 0.058683 | 0.058683 | 0.058683 | 0.0 | 3.82 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.05 Other | | 0.1663 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 Neighbor list builds = 93 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209861 -515.19493 -515.19493 -260.88494 286.28391 -108.62528 -960.31343 -515.19493 0 1209900 -515.19876 -515.19876 -17.393158 -184.0019 -27.740867 159.56329 -515.19876 0 1210000 -515.19897 -515.19897 0.61730838 -2.2589372 -0.78557671 4.8964391 -515.19897 0 1210100 -515.19897 -515.19897 -0.13236339 -0.27046578 2.620746 -2.7473704 -515.19897 0 1210200 -515.19897 -515.19897 -0.42519145 -1.0879663 -1.0013657 0.81375759 -515.19897 0 1210300 -515.19897 -515.19897 0.095215334 0.096903291 0.073048357 0.11569435 -515.19897 0 1210400 -515.19897 -515.19897 -0.0026578834 -0.0094669799 -0.0086719889 0.010165319 -515.19897 0 1210500 -515.19897 -515.19897 -0.00126579 -0.0018681311 -0.00075631375 -0.001172925 -515.19897 0 1210600 -515.19897 -515.19897 5.1399236e-08 6.241502e-06 6.8432675e-06 -1.2930572e-05 -515.19897 0 1210700 -515.19897 -515.19897 1.1790645e-08 -1.876579e-08 5.2913647e-08 1.2240769e-09 -515.19897 0 1210728 -515.19897 -515.19897 1.2327164e-09 4.3282997e-09 2.2452505e-09 -2.8754011e-09 -515.19897 0 Loop time of 1.51608 on 1 procs for 867 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.194933479 -515.198972287 -515.198972287 Force two-norm initial, final = 0.836908 1.09805e-11 Force max component initial, final = 0.759336 3.42076e-12 Final line search alpha, max atom move = 1 3.42076e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2371 | 1.2371 | 1.2371 | 0.0 | 81.60 Neigh | 0.080865 | 0.080865 | 0.080865 | 0.0 | 5.33 Comm | 0.049444 | 0.049444 | 0.049444 | 0.0 | 3.26 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.07 Other | | 0.1474 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24847 ave 24847 max 24847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24847 Ave neighs/atom = 214.198 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210728 -515.3523 -515.3523 -216.32525 331.4069 -92.852515 -887.53012 -515.3523 0 1210800 -515.35542 -515.35542 -59.698763 -10.423124 -65.747642 -102.92552 -515.35542 0 1210900 -515.35551 -515.35551 -8.4712133 -13.134427 -0.145239 -12.133974 -515.35551 0 1211000 -515.35551 -515.35551 -2.4523431 -1.90674 -4.6925626 -0.75772666 -515.35551 0 1211100 -515.35551 -515.35551 0.0061222708 0.24578103 -0.11713667 -0.11027754 -515.35551 0 1211200 -515.35551 -515.35551 0.066639279 -0.08505542 0.47320108 -0.18822782 -515.35551 0 1211300 -515.35551 -515.35551 0.00014745025 0.00093407529 0.0013879306 -0.0018796552 -515.35551 0 1211400 -515.35551 -515.35551 2.7421204e-06 2.0561035e-05 -2.6566504e-05 1.423183e-05 -515.35551 0 1211404 -515.35551 -515.35551 1.5620323e-06 1.9964898e-05 -2.5298501e-05 1.00197e-05 -515.35551 0 Loop time of 1.70632 on 1 procs for 676 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.352296412 -515.355513903 -515.355513903 Force two-norm initial, final = 0.787503 2.67375e-08 Force max component initial, final = 0.701565 1.99943e-08 Final line search alpha, max atom move = 1 1.99943e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4412 | 1.4412 | 1.4412 | 0.0 | 84.47 Neigh | 0.07714 | 0.07714 | 0.07714 | 0.0 | 4.52 Comm | 0.05376 | 0.05376 | 0.05376 | 0.0 | 3.15 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.05 Other | | 0.1331 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24850 ave 24850 max 24850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24850 Ave neighs/atom = 214.224 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211404 -515.49101 -515.49101 -172.99847 319.986 -71.389593 -767.59182 -515.49101 0 1211500 -515.49323 -515.49323 -6.1729461 2.6061195 -2.7712557 -18.353702 -515.49323 0 1211600 -515.49325 -515.49325 2.4820729 3.432848 1.5693577 2.444013 -515.49325 0 1211700 -515.49325 -515.49325 0.32032913 0.18647881 0.16342419 0.61108441 -515.49325 0 1211800 -515.49325 -515.49325 0.19244553 0.31529478 0.075406025 0.18663579 -515.49325 0 1211900 -515.49325 -515.49325 0.024907777 0.010315812 0.028445297 0.035962222 -515.49325 0 1212000 -515.49325 -515.49325 0.0098874582 0.01387004 -0.0087769995 0.024569334 -515.49325 0 1212010 -515.49325 -515.49325 0.0028761488 0.0051010275 0.0083312445 -0.0048038256 -515.49325 0 Loop time of 1.63574 on 1 procs for 606 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.491008014 -515.493250165 -515.493250165 Force two-norm initial, final = 0.6882 9.04557e-06 Force max component initial, final = 0.60661 6.58324e-06 Final line search alpha, max atom move = 1 6.58324e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4096 | 1.4096 | 1.4096 | 0.0 | 86.17 Neigh | 0.058582 | 0.058582 | 0.058582 | 0.0 | 3.58 Comm | 0.053322 | 0.053322 | 0.053322 | 0.0 | 3.26 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.05 Other | | 0.1133 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24846 ave 24846 max 24846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24846 Ave neighs/atom = 214.19 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212010 -515.60015 -515.60015 -134.83663 248.95352 -45.185279 -608.27814 -515.60015 0 1212100 -515.60141 -515.60141 22.229502 44.58956 31.259072 -9.1601267 -515.60141 0 1212200 -515.60146 -515.60146 1.1069321 1.0070955 1.2280582 1.0856425 -515.60146 0 1212300 -515.60146 -515.60146 -0.71754141 -0.80467098 -0.67741758 -0.67053567 -515.60146 0 1212400 -515.60146 -515.60146 -0.027225046 0.021623916 0.051680762 -0.15497982 -515.60146 0 1212500 -515.60146 -515.60146 -0.002489753 -0.0030994983 -0.0013161032 -0.0030536576 -515.60146 0 1212600 -515.60146 -515.60146 -0.00011065897 -0.00010701306 -9.582591e-05 -0.00012913794 -515.60146 0 1212603 -515.60146 -515.60146 8.9069339e-05 -3.3519585e-05 0.00018515936 0.00011556825 -515.60146 0 Loop time of 1.41587 on 1 procs for 593 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.600154981 -515.601456917 -515.601456917 Force two-norm initial, final = 0.541742 2.21326e-07 Force max component initial, final = 0.480622 1.46289e-07 Final line search alpha, max atom move = 1 1.46289e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1576 | 1.1576 | 1.1576 | 0.0 | 81.76 Neigh | 0.16333 | 0.16333 | 0.16333 | 0.0 | 11.54 Comm | 0.023888 | 0.023888 | 0.023888 | 0.0 | 1.69 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.04 Other | | 0.07024 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24863 ave 24863 max 24863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24863 Ave neighs/atom = 214.336 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212603 -515.67126 -515.67126 -100.91361 129.60726 -13.282141 -419.06596 -515.67126 0 1212700 -515.67182 -515.67182 9.1426165 4.4723698 11.514353 11.441126 -515.67182 0 1212800 -515.67182 -515.67182 -0.57195262 -0.57348047 -0.02353266 -1.1188447 -515.67182 0 1212900 -515.67182 -515.67182 0.032385202 0.011708367 0.088832725 -0.0033854849 -515.67182 0 1213000 -515.67182 -515.67182 -6.3745749e-05 -0.00044060874 0.00031876582 -6.9394327e-05 -515.67182 0 1213100 -515.67182 -515.67182 -6.8294711e-08 -7.0684125e-08 -1.4869305e-08 -1.193307e-07 -515.67182 0 1213110 -515.67182 -515.67182 -7.2389119e-09 -1.2211423e-08 -2.6661966e-09 -6.8391158e-09 -515.67182 0 Loop time of 0.836829 on 1 procs for 507 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.6712618 -515.671817748 -515.671817748 Force two-norm initial, final = 0.359986 1.4829e-11 Force max component initial, final = 0.331076 9.64565e-12 Final line search alpha, max atom move = 1 9.64565e-12 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73227 | 0.73227 | 0.73227 | 0.0 | 87.51 Neigh | 0.015443 | 0.015443 | 0.015443 | 0.0 | 1.85 Comm | 0.032027 | 0.032027 | 0.032027 | 0.0 | 3.83 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.08 Other | | 0.0563 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24887 ave 24887 max 24887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24887 Ave neighs/atom = 214.543 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213110 -515.69923 -515.69923 -69.995635 -19.971183 23.106025 -213.12175 -515.69923 0 1213200 -515.69934 -515.69934 1.1744466 1.3515901 0.89799409 1.2737557 -515.69934 0 1213300 -515.69934 -515.69934 0.36324837 0.3331027 0.43653532 0.32010711 -515.69934 0 1213400 -515.69934 -515.69934 0.19336637 0.24063475 0.22642622 0.11303813 -515.69934 0 1213500 -515.69934 -515.69934 -0.00057899432 -0.0015884625 0.0034011432 -0.0035496637 -515.69934 0 1213600 -515.69934 -515.69934 -3.4400482e-06 -3.3222133e-06 -2.8004369e-06 -4.1974944e-06 -515.69934 0 1213663 -515.69934 -515.69934 -2.090847e-07 -2.4606423e-07 -1.7652085e-07 -2.0466901e-07 -515.69934 0 Loop time of 0.954681 on 1 procs for 553 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.699226321 -515.699344077 -515.699344077 Force two-norm initial, final = 0.175065 3.1368e-10 Force max component initial, final = 0.168359 1.9437e-10 Final line search alpha, max atom move = 1 1.9437e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80339 | 0.80339 | 0.80339 | 0.0 | 84.15 Neigh | 0.037926 | 0.037926 | 0.037926 | 0.0 | 3.97 Comm | 0.017472 | 0.017472 | 0.017472 | 0.0 | 1.83 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.06 Other | | 0.09525 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24898 ave 24898 max 24898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24898 Ave neighs/atom = 214.638 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 : 1213663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213663 -515.68286 -515.68286 -40.445677 -177.28997 61.354053 -5.4011116 -515.68286 0 1213700 -515.6829 -515.6829 1.2164042 1.9222298 0.37241642 1.3545665 -515.6829 0 1213800 -515.6829 -515.6829 1.1263308 -0.31966463 2.7561783 0.94247877 -515.6829 0 1213900 -515.6829 -515.6829 0.65379729 1.3500283 -0.11555902 0.72692254 -515.6829 0 1214000 -515.6829 -515.6829 0.036545866 0.03461579 0.028505513 0.046516296 -515.6829 0 1214100 -515.6829 -515.6829 -0.00041221367 -0.0008813002 -0.0011035972 0.00074825639 -515.6829 0 1214114 -515.6829 -515.6829 -0.0009734421 -0.0010192066 -0.0010474627 -0.00085365694 -515.6829 0 Loop time of 0.57301 on 1 procs for 451 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.682864938 -515.682896226 -515.682896226 Force two-norm initial, final = 0.150651 1.98557e-06 Force max component initial, final = 0.140046 8.27362e-07 Final line search alpha, max atom move = 1 8.27362e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47923 | 0.47923 | 0.47923 | 0.0 | 83.63 Neigh | 0.01255 | 0.01255 | 0.01255 | 0.0 | 2.19 Comm | 0.014139 | 0.014139 | 0.014139 | 0.0 | 2.47 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.08 Other | | 0.06654 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24893 ave 24893 max 24893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24893 Ave neighs/atom = 214.595 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 : 1214114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214114 -515.62497 -515.62497 -9.2517008 -317.81401 99.007045 191.05186 -515.62497 0 1214200 -515.62524 -515.62524 3.6857659 2.550397 4.2496474 4.2572532 -515.62524 0 1214300 -515.62524 -515.62524 0.071744189 -0.38121143 0.69915576 -0.10271177 -515.62524 0 1214400 -515.62524 -515.62524 0.10696475 -0.082924843 0.29863494 0.10518414 -515.62524 0 1214500 -515.62524 -515.62524 0.90153165 0.68454121 1.4342427 0.58581102 -515.62524 0 1214535 -515.62524 -515.62524 -0.11123015 -0.17546185 -0.12984441 -0.028384192 -515.62524 0 Loop time of 0.481212 on 1 procs for 421 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.624972213 -515.625238025 -515.625238025 Force two-norm initial, final = 0.312794 0.000175197 Force max component initial, final = 0.251045 0.000138622 Final line search alpha, max atom move = 1 0.000138622 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40671 | 0.40671 | 0.40671 | 0.0 | 84.52 Neigh | 0.020026 | 0.020026 | 0.020026 | 0.0 | 4.16 Comm | 0.014193 | 0.014193 | 0.014193 | 0.0 | 2.95 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.08 Other | | 0.03981 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 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 : 1214535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214535 -515.53194 -515.53194 27.825895 -418.26746 134.46115 367.284 -515.53194 0 1214600 -515.53267 -515.53267 -5.0141301 3.8721025 -9.880928 -9.0335648 -515.53267 0 1214700 -515.53267 -515.53267 1.6734199 2.8742275 2.1384706 0.0075616893 -515.53267 0 1214800 -515.53267 -515.53267 0.018772505 -0.07707306 0.055405891 0.077984684 -515.53267 0 1214832 -515.53267 -515.53267 0.033339268 0.052055438 0.0046838973 0.043278469 -515.53267 0 Loop time of 0.43325 on 1 procs for 297 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.531939161 -515.532674357 -515.532674357 Force two-norm initial, final = 0.469225 7.94008e-05 Force max component initial, final = 0.330398 4.11303e-05 Final line search alpha, max atom move = 1 4.11303e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36428 | 0.36428 | 0.36428 | 0.0 | 84.08 Neigh | 0.011049 | 0.011049 | 0.011049 | 0.0 | 2.55 Comm | 0.009979 | 0.009979 | 0.009979 | 0.0 | 2.30 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.07 Other | | 0.04753 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24876 ave 24876 max 24876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24876 Ave neighs/atom = 214.448 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 : 1214832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214832 -515.41298 -515.41298 71.295555 -465.26992 162.97334 516.18324 -515.41298 0 1214900 -515.41429 -515.41429 37.263669 33.042835 37.253553 41.494619 -515.41429 0 1215000 -515.4143 -515.4143 4.3458495 4.1974576 3.8838197 4.9562713 -515.4143 0 1215100 -515.4143 -515.4143 0.50179253 0.68135758 1.0826724 -0.25865237 -515.4143 0 1215200 -515.4143 -515.4143 -0.002218791 0.11883228 0.054142399 -0.17963105 -515.4143 0 1215300 -515.4143 -515.4143 -0.00018364987 0.0011632348 -0.0011454712 -0.00056871317 -515.4143 0 1215400 -515.4143 -515.4143 -2.3586675e-06 -1.769643e-05 2.2195451e-05 -1.1575024e-05 -515.4143 0 1215500 -515.4143 -515.4143 -1.4873437e-07 -1.2677866e-07 -1.5317577e-07 -1.6624867e-07 -515.4143 0 1215506 -515.4143 -515.4143 -2.6953172e-08 -2.3967143e-08 -2.5817876e-08 -3.1074497e-08 -515.4143 0 Loop time of 1.41349 on 1 procs for 674 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.412984035 -515.414302706 -515.414302706 Force two-norm initial, final = 0.587167 4.2395e-11 Force max component initial, final = 0.407765 2.45446e-11 Final line search alpha, max atom move = 1 2.45446e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2372 | 1.2372 | 1.2372 | 0.0 | 87.52 Neigh | 0.021211 | 0.021211 | 0.021211 | 0.0 | 1.50 Comm | 0.040666 | 0.040666 | 0.040666 | 0.0 | 2.88 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.06 Other | | 0.1135 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24873 ave 24873 max 24873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24873 Ave neighs/atom = 214.422 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 : 1215506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215506 -515.50576 -515.50576 -162.90173 -54.76333 101.29983 -535.24168 -515.50576 0 1215600 -515.50678 -515.50678 -1.5438278 -1.791044 -3.2924937 0.45205439 -515.50678 0 1215700 -515.50679 -515.50679 -2.4837225 -5.0560277 -0.93853044 -1.4566092 -515.50679 0 1215800 -515.50679 -515.50679 0.20743918 -2.0698548 1.0044748 1.6876975 -515.50679 0 1215900 -515.50679 -515.50679 0.00013453913 0.0037496663 -0.015386153 0.012040105 -515.50679 0 1216000 -515.50679 -515.50679 -4.4866063e-06 1.302863e-05 2.4639286e-05 -5.1127735e-05 -515.50679 0 1216100 -515.50679 -515.50679 4.9671544e-06 1.9352727e-05 1.9923107e-06 -6.4435741e-06 -515.50679 0 1216200 -515.50679 -515.50679 2.4506491e-07 3.6996599e-07 2.2445458e-07 1.4077417e-07 -515.50679 0 1216224 -515.50679 -515.50679 -5.9105228e-09 -3.7165888e-09 -3.0241155e-09 -1.0990864e-08 -515.50679 0 Loop time of 1.80692 on 1 procs for 718 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.505758596 -515.506788249 -515.506788249 Force two-norm initial, final = 0.453841 1.5816e-11 Force max component initial, final = 0.422861 8.68376e-12 Final line search alpha, max atom move = 1 8.68376e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5558 | 1.5558 | 1.5558 | 0.0 | 86.10 Neigh | 0.089365 | 0.089365 | 0.089365 | 0.0 | 4.95 Comm | 0.040826 | 0.040826 | 0.040826 | 0.0 | 2.26 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.05 Other | | 0.1198 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24869 ave 24869 max 24869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24869 Ave neighs/atom = 214.388 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216224 -515.38479 -515.38479 97.44375 -486.19898 220.84368 557.68655 -515.38479 0 1216300 -515.38622 -515.38622 -12.116723 9.9131507 -35.125637 -11.137682 -515.38622 0 1216400 -515.38623 -515.38623 -0.19322255 -0.11133179 -0.081059365 -0.38727651 -515.38623 0 1216500 -515.38623 -515.38623 -0.012148011 0.055564413 -0.039376469 -0.052631977 -515.38623 0 1216600 -515.38623 -515.38623 0.0023957629 0.0069024365 0.006986761 -0.0067019087 -515.38623 0 1216700 -515.38623 -515.38623 1.3447429e-06 1.3741631e-05 -1.7076329e-05 7.3689267e-06 -515.38623 0 1216800 -515.38623 -515.38623 2.2071365e-07 2.463674e-07 2.0261353e-07 2.1316002e-07 -515.38623 0 1216862 -515.38623 -515.38623 -3.9390143e-08 -3.6701933e-08 2.3248325e-08 -1.0471682e-07 -515.38623 0 Loop time of 0.750428 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 = -515.384786932 -515.386226645 -515.386226645 Force two-norm initial, final = 0.632835 9.36213e-11 Force max component initial, final = 0.440532 8.27092e-11 Final line search alpha, max atom move = 1 8.27092e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64519 | 0.64519 | 0.64519 | 0.0 | 85.98 Neigh | 0.018963 | 0.018963 | 0.018963 | 0.0 | 2.53 Comm | 0.021938 | 0.021938 | 0.021938 | 0.0 | 2.92 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.09 Other | | 0.06352 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24861 ave 24861 max 24861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24861 Ave neighs/atom = 214.319 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 : 1216862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216862 -515.25733 -515.25733 146.0685 -430.03136 220.33342 647.90344 -515.25733 0 1216900 -515.25909 -515.25909 17.456768 21.906315 19.06741 11.396581 -515.25909 0 1217000 -515.25917 -515.25917 3.8891143 0.41323861 2.6711436 8.5829608 -515.25917 0 1217100 -515.25917 -515.25917 -2.1352195 -3.1216368 -3.3876848 0.10366318 -515.25917 0 1217200 -515.25917 -515.25917 -0.088462659 0.082423674 -0.34521011 -0.0026015394 -515.25917 0 1217300 -515.25917 -515.25917 -0.10448187 -0.10219245 -0.13008372 -0.081169449 -515.25917 0 1217400 -515.25917 -515.25917 -0.028638252 -0.032678243 -0.0046131998 -0.048623312 -515.25917 0 1217421 -515.25917 -515.25917 0.0011833162 -0.0011962151 0.0055408992 -0.00079473552 -515.25917 0 Loop time of 1.21246 on 1 procs for 559 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.257327773 -515.259168103 -515.259168103 Force two-norm initial, final = 0.665021 5.62783e-06 Force max component initial, final = 0.511856 4.37772e-06 Final line search alpha, max atom move = 1 4.37772e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0351 | 1.0351 | 1.0351 | 0.0 | 85.37 Neigh | 0.031271 | 0.031271 | 0.031271 | 0.0 | 2.58 Comm | 0.033667 | 0.033667 | 0.033667 | 0.0 | 2.78 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.05 Other | | 0.1117 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24869 ave 24869 max 24869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24869 Ave neighs/atom = 214.388 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217421 -515.13429 -515.13429 190.70642 -332.08072 205.09951 699.10047 -515.13429 0 1217500 -515.13632 -515.13632 -54.045434 -99.071262 -32.182337 -30.882702 -515.13632 0 1217600 -515.13633 -515.13633 0.1743014 0.82475216 0.79813336 -1.0999813 -515.13633 0 1217700 -515.13633 -515.13633 -0.002083922 0.001353797 -0.056260567 0.048655004 -515.13633 0 1217800 -515.13633 -515.13633 -1.4142139e-05 -3.4235996e-07 -1.7411332e-05 -2.4672725e-05 -515.13633 0 1217900 -515.13633 -515.13633 8.3173216e-07 1.0876108e-06 6.9161164e-07 7.1597403e-07 -515.13633 0 1218000 -515.13633 -515.13633 -7.4646315e-10 -2.9831365e-09 -6.8897982e-10 1.4327269e-09 -515.13633 0 1218001 -515.13633 -515.13633 5.8778533e-10 3.3364432e-09 2.2537673e-11 -1.5956249e-09 -515.13633 0 Loop time of 1.49505 on 1 procs for 580 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.134289186 -515.136333716 -515.136333716 Force two-norm initial, final = 0.660365 3.8054e-12 Force max component initial, final = 0.552394 2.63723e-12 Final line search alpha, max atom move = 1 2.63723e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2095 | 1.2095 | 1.2095 | 0.0 | 80.90 Neigh | 0.077876 | 0.077876 | 0.077876 | 0.0 | 5.21 Comm | 0.039293 | 0.039293 | 0.039293 | 0.0 | 2.63 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.05 Other | | 0.1674 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24855 ave 24855 max 24855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24855 Ave neighs/atom = 214.267 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218001 -515.02495 -515.02495 220.17642 -215.655 177.32962 698.85462 -515.02495 0 1218100 -515.0269 -515.0269 -10.091894 -10.074502 13.579386 -33.780567 -515.0269 0 1218200 -515.02691 -515.02691 0.43101622 0.34669761 0.60933153 0.33701952 -515.02691 0 1218300 -515.02691 -515.02691 0.59565395 1.2299932 0.32102426 0.23594434 -515.02691 0 1218400 -515.02691 -515.02691 0.035328697 0.11235019 0.151741 -0.1581051 -515.02691 0 1218500 -515.02691 -515.02691 -0.0011433055 -0.001152827 -0.00074318159 -0.0015339078 -515.02691 0 1218600 -515.02691 -515.02691 3.661534e-08 1.1140547e-06 2.0056215e-06 -3.0098301e-06 -515.02691 0 1218700 -515.02691 -515.02691 2.3827756e-08 6.3710697e-08 2.9539424e-08 -2.1766854e-08 -515.02691 0 1218737 -515.02691 -515.02691 1.1568187e-09 2.8139177e-09 1.5016061e-10 5.0637786e-10 -515.02691 0 Loop time of 1.33849 on 1 procs for 736 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.024947063 -515.026911548 -515.026911548 Force two-norm initial, final = 0.62094 4.12374e-12 Force max component initial, final = 0.552317 2.22462e-12 Final line search alpha, max atom move = 1 2.22462e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1548 | 1.1548 | 1.1548 | 0.0 | 86.27 Neigh | 0.033761 | 0.033761 | 0.033761 | 0.0 | 2.52 Comm | 0.040672 | 0.040672 | 0.040672 | 0.0 | 3.04 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.07 Other | | 0.1082 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24831 ave 24831 max 24831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24831 Ave neighs/atom = 214.06 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218737 -514.9362 -514.9362 223.30596 -113.17693 140.37893 642.71588 -514.9362 0 1218800 -514.93773 -514.93773 -12.576703 -19.25983 -22.500743 4.0304626 -514.93773 0 1218900 -514.93779 -514.93779 1.8653577 4.1148637 2.227021 -0.74581152 -514.93779 0 1219000 -514.93779 -514.93779 -1.1344926 -1.0522713 -2.5595049 0.20829841 -514.93779 0 1219100 -514.93779 -514.93779 -0.0059845716 -0.017884499 0.007702462 -0.0077716783 -514.93779 0 1219200 -514.93779 -514.93779 -0.0088826479 0.0056414518 -0.020528178 -0.011761217 -514.93779 0 1219300 -514.93779 -514.93779 -0.0017218718 -0.001197948 -0.0019588385 -0.0020088289 -514.93779 0 1219400 -514.93779 -514.93779 -3.2529063e-06 5.961558e-06 -1.3537328e-05 -2.1829487e-06 -514.93779 0 1219411 -514.93779 -514.93779 0.00010890889 0.00010976326 9.7302839e-05 0.00011966057 -514.93779 0 Loop time of 1.12523 on 1 procs for 674 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.936201712 -514.937791973 -514.937791973 Force two-norm initial, final = 0.549539 1.51077e-07 Force max component initial, final = 0.508074 9.45905e-08 Final line search alpha, max atom move = 1 9.45905e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95193 | 0.95193 | 0.95193 | 0.0 | 84.60 Neigh | 0.041178 | 0.041178 | 0.041178 | 0.0 | 3.66 Comm | 0.026784 | 0.026784 | 0.026784 | 0.0 | 2.38 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.07 Other | | 0.1043 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219411 -514.87249 -514.87249 194.93989 -47.617602 98.237421 534.19984 -514.87249 0 1219500 -514.8735 -514.8735 32.426903 50.538431 18.152112 28.590164 -514.8735 0 1219600 -514.87351 -514.87351 -4.2870883 -0.91369367 2.8201371 -14.767708 -514.87351 0 1219700 -514.87351 -514.87351 -0.0095626645 0.012633211 0.040224785 -0.081545989 -514.87351 0 1219800 -514.87351 -514.87351 -0.15363169 -0.2182167 -0.084364192 -0.15831419 -514.87351 0 1219900 -514.87351 -514.87351 -0.00050443847 -0.0035027632 0.0020826693 -9.3221489e-05 -514.87351 0 1220000 -514.87351 -514.87351 1.4497492e-05 5.853928e-06 1.0550872e-05 2.7087676e-05 -514.87351 0 1220076 -514.87351 -514.87351 -5.7157674e-08 -1.6115546e-07 -1.1153066e-07 1.012131e-07 -514.87351 0 Loop time of 0.993214 on 1 procs for 665 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.872490802 -514.873510782 -514.873510782 Force two-norm initial, final = 0.44648 5.07534e-10 Force max component initial, final = 0.422396 1.27455e-10 Final line search alpha, max atom move = 1 1.27455e-10 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85265 | 0.85265 | 0.85265 | 0.0 | 85.85 Neigh | 0.037319 | 0.037319 | 0.037319 | 0.0 | 3.76 Comm | 0.026522 | 0.026522 | 0.026522 | 0.0 | 2.67 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.08 Other | | 0.07573 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24808 ave 24808 max 24808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24808 Ave neighs/atom = 213.862 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 : 1220076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220076 -514.83604 -514.83604 143.61048 -10.938596 55.317786 386.45226 -514.83604 0 1220100 -514.83641 -514.83641 3.6696505 7.6164849 7.2954665 -3.903 -514.83641 0 1220200 -514.8365 -514.8365 0.56124502 0.77886024 0.29077517 0.61409964 -514.8365 0 1220300 -514.8365 -514.8365 -0.025598766 -0.38548164 0.24903177 0.059653574 -514.8365 0 1220369 -514.8365 -514.8365 -0.0001039746 0.0022286579 -0.0034862822 0.0009457004 -514.8365 0 Loop time of 0.397487 on 1 procs for 293 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 = -514.836043562 -514.836499402 -514.836499402 Force two-norm initial, final = 0.316868 3.6794e-06 Force max component initial, final = 0.305637 2.75771e-06 Final line search alpha, max atom move = 1 2.75771e-06 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32033 | 0.32033 | 0.32033 | 0.0 | 80.59 Neigh | 0.026834 | 0.026834 | 0.026834 | 0.0 | 6.75 Comm | 0.012178 | 0.012178 | 0.012178 | 0.0 | 3.06 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.10 Other | | 0.03768 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24799 ave 24799 max 24799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24799 Ave neighs/atom = 213.784 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 : 1220369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220369 -514.82744 -514.82744 79.852819 11.215738 14.547621 213.7951 -514.82744 0 1220400 -514.82753 -514.82753 20.315744 -33.194857 69.980324 24.161765 -514.82753 0 1220500 -514.82754 -514.82754 2.3111184 0.50283983 2.9074309 3.5230845 -514.82754 0 1220600 -514.82754 -514.82754 -1.9179175 -2.0899617 0.41054282 -4.0743336 -514.82754 0 1220700 -514.82754 -514.82754 -0.2721075 0.6753923 -0.20432589 -1.2873889 -514.82754 0 1220800 -514.82754 -514.82754 0.15190924 0.25102978 0.15185013 0.052847816 -514.82754 0 1220900 -514.82754 -514.82754 -0.0099865659 -0.01083853 -0.010464363 -0.0086568045 -514.82754 0 1221000 -514.82754 -514.82754 5.3075324e-05 0.00028836028 -0.00038982424 0.00026068993 -514.82754 0 1221100 -514.82754 -514.82754 3.8730927e-07 1.5497631e-05 -1.0614849e-05 -3.7208538e-06 -514.82754 0 1221103 -514.82754 -514.82754 -5.9641164e-05 -6.0172481e-05 -5.9896501e-05 -5.885451e-05 -514.82754 0 Loop time of 1.61197 on 1 procs for 734 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.827444712 -514.827540807 -514.827540807 Force two-norm initial, final = 0.171714 8.19184e-08 Force max component initial, final = 0.169113 4.76e-08 Final line search alpha, max atom move = 1 4.76e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3618 | 1.3618 | 1.3618 | 0.0 | 84.48 Neigh | 0.015908 | 0.015908 | 0.015908 | 0.0 | 0.99 Comm | 0.043067 | 0.043067 | 0.043067 | 0.0 | 2.67 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.017013 | 0.017013 | 0.017013 | 0.0 | 1.06 Other | | 0.1739 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24799 ave 24799 max 24799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24799 Ave neighs/atom = 213.784 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 : 1221103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221103 -514.84639 -514.84639 8.4883006 24.207357 -24.785278 26.042824 -514.84639 0 1221200 -514.84645 -514.84645 2.0453261 2.4536919 1.7033532 1.9789331 -514.84645 0 1221300 -514.84645 -514.84645 0.79741127 1.6124259 -0.74893899 1.5287469 -514.84645 0 1221400 -514.84645 -514.84645 -0.0060897384 -1.8436705 1.0014133 0.82398798 -514.84645 0 1221500 -514.84645 -514.84645 -0.71622876 -1.7026851 -0.092250382 -0.3537508 -514.84645 0 1221600 -514.84645 -514.84645 -0.0001632305 0.0025132275 0.00018845925 -0.0031913782 -514.84645 0 1221700 -514.84645 -514.84645 0.0012697107 0.0018749648 0.00045022715 0.0014839402 -514.84645 0 1221800 -514.84645 -514.84645 -3.096642e-06 -4.665433e-06 -5.5079032e-06 8.8341e-07 -514.84645 0 1221887 -514.84645 -514.84645 -1.2278748e-08 3.9870185e-09 3.9765539e-09 -4.4799817e-08 -514.84645 0 Loop time of 1.50693 on 1 procs for 784 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.846391738 -514.846448465 -514.846448465 Force two-norm initial, final = 0.0525238 4.62693e-11 Force max component initial, final = 0.0206015 3.54391e-11 Final line search alpha, max atom move = 1 3.54391e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3828 | 1.3828 | 1.3828 | 0.0 | 91.76 Neigh | 0.0042531 | 0.0042531 | 0.0042531 | 0.0 | 0.28 Comm | 0.028498 | 0.028498 | 0.028498 | 0.0 | 1.89 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.06 Other | | 0.09025 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24775 ave 24775 max 24775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24775 Ave neighs/atom = 213.578 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221887 -514.892 -514.892 -65.490219 33.607995 -64.561001 -165.51765 -514.892 0 1221900 -514.89229 -514.89229 4.8713575 0.55195581 27.957971 -13.895854 -514.89229 0 1222000 -514.89235 -514.89235 -2.4515628 4.7652689 -8.4806689 -3.6392885 -514.89235 0 1222100 -514.89235 -514.89235 2.6931841 2.7605065 4.5531553 0.76589048 -514.89235 0 1222200 -514.89236 -514.89236 -0.70431322 -3.0480165 -0.69188835 1.6269652 -514.89236 0 1222300 -514.89236 -514.89236 -0.28986352 0.0056934044 -0.48445254 -0.39083143 -514.89236 0 1222400 -514.89236 -514.89236 -0.022161684 -0.036037933 -0.0041310347 -0.026316084 -514.89236 0 1222500 -514.89236 -514.89236 8.8584172e-05 -0.0015047756 0.00088275579 0.00088777236 -514.89236 0 1222600 -514.89236 -514.89236 -2.444378e-07 8.1132544e-07 1.0783035e-06 -2.6229423e-06 -514.89236 0 1222700 -514.89236 -514.89236 2.990521e-07 2.571675e-07 3.8673734e-07 2.5325147e-07 -514.89236 0 1222791 -514.89236 -514.89236 -4.9648334e-09 -1.4800301e-08 3.0110094e-09 -3.1052089e-09 -514.89236 0 Loop time of 1.48621 on 1 procs for 904 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.892000064 -514.89235528 -514.89235528 Force two-norm initial, final = 0.167131 1.37341e-11 Force max component initial, final = 0.130933 1.17067e-11 Final line search alpha, max atom move = 1 1.17067e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2603 | 1.2603 | 1.2603 | 0.0 | 84.80 Neigh | 0.041035 | 0.041035 | 0.041035 | 0.0 | 2.76 Comm | 0.056307 | 0.056307 | 0.056307 | 0.0 | 3.79 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.06 Other | | 0.1274 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222791 -514.96251 -514.96251 -127.7253 61.178935 -103.69903 -340.65581 -514.96251 0 1222800 -514.96319 -514.96319 28.288231 -29.796648 316.27929 -201.61795 -514.96319 0 1222900 -514.96339 -514.96339 0.3493837 7.2653098 -1.5512587 -4.6659 -514.96339 0 1223000 -514.96339 -514.96339 -0.19325631 -2.7294571 1.6897241 0.45996404 -514.96339 0 1223100 -514.96339 -514.96339 0.12696799 0.11344355 0.30013649 -0.032676059 -514.96339 0 1223200 -514.96339 -514.96339 0.0079329932 0.10875557 -0.023752085 -0.061204509 -514.96339 0 1223278 -514.96339 -514.96339 0.0003481201 0.00040320734 0.00032220985 0.00031894311 -514.96339 0 Loop time of 1.16567 on 1 procs for 487 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.962507662 -514.963389695 -514.963389695 Force two-norm initial, final = 0.313413 6.49694e-07 Force max component initial, final = 0.269451 3.18872e-07 Final line search alpha, max atom move = 1 3.18872e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0096 | 1.0096 | 1.0096 | 0.0 | 86.61 Neigh | 0.0432 | 0.0432 | 0.0432 | 0.0 | 3.71 Comm | 0.033571 | 0.033571 | 0.033571 | 0.0 | 2.88 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.05 Other | | 0.07855 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223278 -515.05484 -515.05484 -163.67597 127.34672 -139.4991 -478.87552 -515.05484 0 1223300 -515.05608 -515.05608 -34.97426 -107.35559 -78.736109 81.168916 -515.05608 0 1223400 -515.05626 -515.05626 -1.1005794 -8.4545674 5.4139644 -0.2611353 -515.05626 0 1223500 -515.05626 -515.05626 0.55939348 1.0028032 0.327107 0.34827022 -515.05626 0 1223600 -515.05626 -515.05626 0.78515893 1.4329953 0.41118746 0.51129403 -515.05626 0 1223700 -515.05626 -515.05626 -0.098791879 -0.25576237 0.39478205 -0.43539531 -515.05626 0 1223800 -515.05626 -515.05626 -0.017460613 -0.016797003 -0.023008959 -0.012575876 -515.05626 0 1223900 -515.05626 -515.05626 -5.1051153e-05 7.6224342e-05 2.7257611e-05 -0.00025663541 -515.05626 0 1224000 -515.05626 -515.05626 2.9072338e-06 3.5146683e-05 2.9928899e-05 -5.6353881e-05 -515.05626 0 1224100 -515.05626 -515.05626 -3.5217089e-07 -5.4922243e-07 -9.9436949e-08 -4.0785327e-07 -515.05626 0 1224128 -515.05626 -515.05626 -3.6234709e-08 -5.2445858e-08 -7.6054061e-09 -4.8652864e-08 -515.05626 0 Loop time of 1.82756 on 1 procs for 850 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.054836842 -515.056260415 -515.056260415 Force two-norm initial, final = 0.437579 5.78048e-11 Force max component initial, final = 0.378716 4.14662e-11 Final line search alpha, max atom move = 1 4.14662e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6146 | 1.6146 | 1.6146 | 0.0 | 88.35 Neigh | 0.052248 | 0.052248 | 0.052248 | 0.0 | 2.86 Comm | 0.032908 | 0.032908 | 0.032908 | 0.0 | 1.80 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0011587 | 0.0011587 | 0.0011587 | 0.0 | 0.06 Other | | 0.1264 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224128 -515.164 -515.164 -173.85281 219.35484 -169.74195 -571.17133 -515.164 0 1224200 -515.16575 -515.16575 -16.454122 15.688436 -0.11302135 -64.937782 -515.16575 0 1224300 -515.16579 -515.16579 1.0803753 1.168778 1.3469838 0.72536399 -515.16579 0 1224400 -515.16579 -515.16579 -0.22863519 1.4205103 -1.7255374 -0.38087852 -515.16579 0 1224500 -515.16579 -515.16579 0.24619781 -0.0086491749 0.3797674 0.36747522 -515.16579 0 1224505 -515.16579 -515.16579 -0.0048434468 -0.024515743 -0.028546295 0.038531698 -515.16579 0 Loop time of 0.550707 on 1 procs for 377 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.163995387 -515.16579046 -515.16579046 Force two-norm initial, final = 0.533116 4.78443e-05 Force max component initial, final = 0.451614 3.04676e-05 Final line search alpha, max atom move = 1 3.04676e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43749 | 0.43749 | 0.43749 | 0.0 | 79.44 Neigh | 0.040888 | 0.040888 | 0.040888 | 0.0 | 7.42 Comm | 0.015012 | 0.015012 | 0.015012 | 0.0 | 2.73 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.10 Other | | 0.0567 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24876 ave 24876 max 24876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24876 Ave neighs/atom = 214.448 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224505 -515.28272 -515.28272 -166.13165 311.67112 -192.64841 -617.41766 -515.28272 0 1224600 -515.28461 -515.28461 0.76668634 0.53609102 -3.2898577 5.0538257 -515.28461 0 1224700 -515.28462 -515.28462 -0.077872041 -0.30832579 0.048952224 0.025757437 -515.28462 0 1224800 -515.28462 -515.28462 0.053219359 0.034975668 -0.040930329 0.16561274 -515.28462 0 1224900 -515.28462 -515.28462 0.0043030898 0.0042055104 0.0047059289 0.0039978301 -515.28462 0 1225000 -515.28462 -515.28462 -5.2673533e-06 -6.232411e-06 -6.8861766e-06 -2.6834723e-06 -515.28462 0 1225085 -515.28462 -515.28462 8.6281e-10 2.9899389e-09 2.2200805e-09 -2.6215893e-09 -515.28462 0 Loop time of 1.30786 on 1 procs for 580 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.2827165 -515.284623054 -515.284623054 Force two-norm initial, final = 0.596786 1.94473e-11 Force max component initial, final = 0.488076 4.35007e-12 Final line search alpha, max atom move = 1 4.35007e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0556 | 1.0556 | 1.0556 | 0.0 | 80.71 Neigh | 0.092808 | 0.092808 | 0.092808 | 0.0 | 7.10 Comm | 0.051437 | 0.051437 | 0.051437 | 0.0 | 3.93 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.05 Other | | 0.1072 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24879 ave 24879 max 24879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24879 Ave neighs/atom = 214.474 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225085 -515.40176 -515.40176 -144.24466 387.33784 -205.28277 -614.78906 -515.40176 0 1225100 -515.40314 -515.40314 -80.033286 -206.27621 -10.499914 -23.323732 -515.40314 0 1225200 -515.40348 -515.40348 -6.3987252 3.8559855 -2.6073942 -20.444767 -515.40348 0 1225300 -515.40349 -515.40349 1.9792476 3.2043734 -0.72315969 3.456529 -515.40349 0 1225400 -515.40349 -515.40349 -1.3121716 -2.2879243 0.41774596 -2.0663364 -515.40349 0 1225500 -515.40349 -515.40349 -0.049891419 0.034355202 -0.12212671 -0.061902743 -515.40349 0 1225600 -515.40349 -515.40349 -0.00023978292 0.0052101229 -0.0049816329 -0.00094783877 -515.40349 0 1225700 -515.40349 -515.40349 0.0049094191 0.0056161163 0.0072699772 0.0018421637 -515.40349 0 1225800 -515.40349 -515.40349 -0.0010868928 -0.0011066456 -0.0010368143 -0.0011172186 -515.40349 0 1225893 -515.40349 -515.40349 4.872185e-08 5.7823246e-08 6.0977723e-08 2.7364583e-08 -515.40349 0 Loop time of 1.56508 on 1 procs for 808 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.401757101 -515.403491511 -515.403491511 Force two-norm initial, final = 0.621979 8.43482e-11 Force max component initial, final = 0.4859 4.81904e-11 Final line search alpha, max atom move = 1 4.81904e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3048 | 1.3048 | 1.3048 | 0.0 | 83.37 Neigh | 0.091585 | 0.091585 | 0.091585 | 0.0 | 5.85 Comm | 0.032415 | 0.032415 | 0.032415 | 0.0 | 2.07 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.07 Other | | 0.135 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24884 ave 24884 max 24884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24884 Ave neighs/atom = 214.517 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225893 -515.51057 -515.51057 -111.64324 430.54744 -205.20338 -560.27377 -515.51057 0 1225900 -515.51144 -515.51144 17.206313 -24.938265 64.152286 12.404919 -515.51144 0 1226000 -515.5119 -515.5119 -14.870018 -6.6226236 -12.49651 -25.490919 -515.5119 0 1226100 -515.5119 -515.5119 0.22742266 0.13268649 0.29907961 0.25050188 -515.5119 0 1226200 -515.5119 -515.5119 0.046957873 0.44741637 -0.38035851 0.073815761 -515.5119 0 1226300 -515.5119 -515.5119 -9.6184764e-05 -0.00052026368 -0.0011301902 0.0013618996 -515.5119 0 1226400 -515.5119 -515.5119 -1.4181437e-07 2.1556783e-06 2.4502589e-06 -5.0313803e-06 -515.5119 0 1226500 -515.5119 -515.5119 2.1868871e-08 -3.4517008e-09 -6.0432919e-08 1.2949123e-07 -515.5119 0 1226530 -515.5119 -515.5119 1.0327989e-08 5.618799e-09 1.31087e-08 1.2256468e-08 -515.5119 0 Loop time of 1.43702 on 1 procs for 637 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.510574764 -515.511904654 -515.511904654 Force two-norm initial, final = 0.600951 1.57297e-11 Force max component initial, final = 0.442738 1.03585e-11 Final line search alpha, max atom move = 1 1.03585e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2573 | 1.2573 | 1.2573 | 0.0 | 87.49 Neigh | 0.03176 | 0.03176 | 0.03176 | 0.0 | 2.21 Comm | 0.06457 | 0.06457 | 0.06457 | 0.0 | 4.49 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.05 Other | | 0.08255 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24887 ave 24887 max 24887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24887 Ave neighs/atom = 214.543 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226530 -515.59835 -515.59835 -73.404258 428.57615 -191.70847 -457.08045 -515.59835 0 1226600 -515.59913 -515.59913 7.4584959 6.8407378 23.832327 -8.2975768 -515.59913 0 1226700 -515.59917 -515.59917 0.2622332 0.75750031 -1.2737135 1.3029128 -515.59917 0 1226800 -515.59917 -515.59917 -0.0019230432 -0.020875896 -0.13278485 0.14789162 -515.59917 0 1226900 -515.59917 -515.59917 -0.0091057698 -0.011839074 -0.010091399 -0.0053868361 -515.59917 0 1227000 -515.59917 -515.59917 -1.8035387e-05 2.1310359e-05 -4.6245508e-05 -2.9171013e-05 -515.59917 0 1227098 -515.59917 -515.59917 4.1696176e-08 4.5608892e-08 2.9912092e-08 4.9567544e-08 -515.59917 0 Loop time of 1.01097 on 1 procs for 568 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.598353632 -515.599168485 -515.599168485 Force two-norm initial, final = 0.530555 6.6048e-11 Force max component initial, final = 0.361146 3.91684e-11 Final line search alpha, max atom move = 1 3.91684e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81642 | 0.81642 | 0.81642 | 0.0 | 80.76 Neigh | 0.076209 | 0.076209 | 0.076209 | 0.0 | 7.54 Comm | 0.022816 | 0.022816 | 0.022816 | 0.0 | 2.26 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.07 Other | | 0.09474 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227098 -515.65526 -515.65526 -34.707682 374.82419 -165.53288 -313.41436 -515.65526 0 1227100 -515.65531 -515.65531 -65.221155 -88.314454 -56.033844 -51.315166 -515.65531 0 1227200 -515.6556 -515.6556 -0.33946298 0.60645138 1.1773766 -2.802217 -515.6556 0 1227300 -515.6556 -515.6556 0.23837348 1.580562 -1.2863588 0.42091727 -515.6556 0 1227400 -515.6556 -515.6556 0.36725969 0.10979146 0.38529223 0.60669537 -515.6556 0 1227500 -515.6556 -515.6556 -0.042984789 0.24537371 -0.22256308 -0.151765 -515.6556 0 1227542 -515.6556 -515.6556 -0.0023038785 -0.0022793666 -0.0022364178 -0.0023958512 -515.6556 0 Loop time of 1.20125 on 1 procs for 444 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.655255574 -515.655599525 -515.655599525 Force two-norm initial, final = 0.41358 3.76677e-06 Force max component initial, final = 0.296128 1.893e-06 Final line search alpha, max atom move = 1 1.893e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0156 | 1.0156 | 1.0156 | 0.0 | 84.54 Neigh | 0.050008 | 0.050008 | 0.050008 | 0.0 | 4.16 Comm | 0.085301 | 0.085301 | 0.085301 | 0.0 | 7.10 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.05 Other | | 0.0496 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24886 ave 24886 max 24886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24886 Ave neighs/atom = 214.534 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227542 -515.67371 -515.67371 -2.0104122 268.45956 -132.70534 -141.78546 -515.67371 0 1227600 -515.67377 -515.67377 7.7659704 23.48911 -0.42420446 0.2330055 -515.67377 0 1227700 -515.67377 -515.67377 1.4761129 0.95892514 -1.49961 4.9690236 -515.67377 0 1227800 -515.67377 -515.67377 0.72308894 0.056590011 2.2789483 -0.16627144 -515.67377 0 1227900 -515.67377 -515.67377 0.096675149 0.11703197 0.0964888 0.076504682 -515.67377 0 1228000 -515.67377 -515.67377 0.0072230279 0.012851409 0.0068830837 0.0019345915 -515.67377 0 1228090 -515.67377 -515.67377 6.0359024e-05 0.00010365732 2.4411946e-05 5.3007807e-05 -515.67377 0 Loop time of 1.40813 on 1 procs for 548 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.67371003 -515.673773742 -515.673773742 Force two-norm initial, final = 0.262745 9.41578e-08 Force max component initial, final = 0.212085 8.18784e-08 Final line search alpha, max atom move = 1 8.18784e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2545 | 1.2545 | 1.2545 | 0.0 | 89.09 Neigh | 0.019733 | 0.019733 | 0.019733 | 0.0 | 1.40 Comm | 0.020121 | 0.020121 | 0.020121 | 0.0 | 1.43 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.05 Other | | 0.113 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24886 ave 24886 max 24886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24886 Ave neighs/atom = 214.534 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228090 -515.64947 -515.64947 24.782805 123.87544 -96.162089 46.63507 -515.64947 0 1228100 -515.64953 -515.64953 4.3639126 5.504537 4.3659326 3.2212681 -515.64953 0 1228200 -515.64954 -515.64954 0.15461718 0.32988928 0.74489341 -0.61093116 -515.64954 0 1228300 -515.64954 -515.64954 -0.0034977493 -0.027601581 -0.24780898 0.26491731 -515.64954 0 1228400 -515.64954 -515.64954 -0.063677272 0.077768905 0.17027393 -0.43907465 -515.64954 0 1228500 -515.64954 -515.64954 6.749929e-05 -0.00050109879 -0.0004642679 0.0011678646 -515.64954 0 1228600 -515.64954 -515.64954 1.1759506e-07 3.5179605e-08 2.7871829e-07 3.8887296e-08 -515.64954 0 1228677 -515.64954 -515.64954 -8.6411104e-09 -2.5912784e-09 -5.7552269e-09 -1.7576826e-08 -515.64954 0 Loop time of 1.39105 on 1 procs for 587 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.649466854 -515.649540135 -515.649540135 Force two-norm initial, final = 0.137053 1.66411e-11 Force max component initial, final = 0.0978614 1.38857e-11 Final line search alpha, max atom move = 1 1.38857e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1929 | 1.1929 | 1.1929 | 0.0 | 85.76 Neigh | 0.016352 | 0.016352 | 0.016352 | 0.0 | 1.18 Comm | 0.047746 | 0.047746 | 0.047746 | 0.0 | 3.43 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.05 Other | | 0.1332 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24864 ave 24864 max 24864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24864 Ave neighs/atom = 214.345 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 : 1228677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228677 -515.58215 -515.58215 50.572806 -34.471968 -56.656674 242.84706 -515.58215 0 1228700 -515.58253 -515.58253 -11.728442 -2.0325495 -6.1234442 -27.029333 -515.58253 0 1228800 -515.58257 -515.58257 1.1276559 1.1469483 1.2842449 0.9517746 -515.58257 0 1228900 -515.58257 -515.58257 0.15545104 0.19200114 0.10524369 0.16910828 -515.58257 0 1229000 -515.58257 -515.58257 -0.11993814 -0.090305565 -0.16212656 -0.10738231 -515.58257 0 1229100 -515.58257 -515.58257 -1.4821063e-05 -1.6566891e-05 -1.3626801e-05 -1.4269497e-05 -515.58257 0 1229200 -515.58257 -515.58257 -8.4414775e-08 -6.4078358e-08 -1.2117103e-07 -6.7994934e-08 -515.58257 0 1229206 -515.58257 -515.58257 1.0215551e-08 1.3150961e-09 2.4151362e-09 2.6916421e-08 -515.58257 0 Loop time of 0.943565 on 1 procs for 529 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.582147056 -515.58256532 -515.58256532 Force two-norm initial, final = 0.223025 2.40016e-11 Force max component initial, final = 0.191853 2.12634e-11 Final line search alpha, max atom move = 1 2.12634e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7692 | 0.7692 | 0.7692 | 0.0 | 81.52 Neigh | 0.011089 | 0.011089 | 0.011089 | 0.0 | 1.18 Comm | 0.02977 | 0.02977 | 0.02977 | 0.0 | 3.16 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.05 Other | | 0.1329 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24847 ave 24847 max 24847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24847 Ave neighs/atom = 214.198 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 : 1229206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229206 -515.47535 -515.47535 78.853225 -181.63371 -16.572198 434.76558 -515.47535 0 1229300 -515.47643 -515.47643 10.224945 14.32765 5.4475579 10.899628 -515.47643 0 1229400 -515.47643 -515.47643 -0.63623956 -0.10665556 -2.6901378 0.8880747 -515.47643 0 1229500 -515.47643 -515.47643 0.57016225 0.93012393 1.7274866 -0.94712382 -515.47643 0 1229600 -515.47643 -515.47643 0.0055186567 0.10995183 -0.069642444 -0.023753412 -515.47643 0 1229700 -515.47643 -515.47643 4.9443131e-05 -0.000493797 0.00040170935 0.00024041704 -515.47643 0 1229800 -515.47643 -515.47643 9.7784979e-07 2.344161e-06 -7.2387444e-07 1.3132628e-06 -515.47643 0 1229835 -515.47643 -515.47643 -2.5948839e-08 4.0901832e-07 -3.3093259e-08 -4.5377158e-07 -515.47643 0 Loop time of 1.28408 on 1 procs for 629 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.475350078 -515.476431135 -515.476431135 Force two-norm initial, final = 0.403303 5.687e-10 Force max component initial, final = 0.34349 3.58473e-10 Final line search alpha, max atom move = 1 3.58473e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1446 | 1.1446 | 1.1446 | 0.0 | 89.13 Neigh | 0.022741 | 0.022741 | 0.022741 | 0.0 | 1.77 Comm | 0.02217 | 0.02217 | 0.02217 | 0.0 | 1.73 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.06 Other | | 0.09373 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24853 ave 24853 max 24853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24853 Ave neighs/atom = 214.25 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229835 -515.33627 -515.33627 111.25251 -295.73698 20.931541 608.56298 -515.33627 0 1229900 -515.3382 -515.3382 -9.4702778 -26.961534 -7.4953034 6.046004 -515.3382 0 1230000 -515.33824 -515.33824 -4.2240008 -1.7271506 -4.3593636 -6.5854882 -515.33824 0 1230100 -515.33824 -515.33824 -1.9135908 -0.28960109 -1.6021241 -3.8490471 -515.33824 0 1230200 -515.33824 -515.33824 0.11533288 -0.27594887 -0.11908732 0.74103483 -515.33824 0 1230300 -515.33824 -515.33824 -0.0086780132 -0.004046237 -0.0090213186 -0.012966484 -515.33824 0 1230308 -515.33824 -515.33824 0.023531944 0.047686549 0.022117802 0.00079148024 -515.33824 0 Loop time of 0.687162 on 1 procs for 473 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.336268916 -515.338242942 -515.338242942 Force two-norm initial, final = 0.571761 4.26307e-05 Force max component initial, final = 0.480847 3.76911e-05 Final line search alpha, max atom move = 1 3.76911e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59046 | 0.59046 | 0.59046 | 0.0 | 85.93 Neigh | 0.02943 | 0.02943 | 0.02943 | 0.0 | 4.28 Comm | 0.017554 | 0.017554 | 0.017554 | 0.0 | 2.55 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.08 Other | | 0.04907 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24861 ave 24861 max 24861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24861 Ave neighs/atom = 214.319 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230308 -515.17489 -515.17489 150.95856 -357.89723 54.14735 756.62555 -515.17489 0 1230400 -515.17786 -515.17786 2.3444849 3.446195 2.7630585 0.82420119 -515.17786 0 1230500 -515.17786 -515.17786 -0.81129746 -0.48984249 -0.49701386 -1.447036 -515.17786 0 1230595 -515.17786 -515.17786 -0.061812506 -0.098864177 0.011379128 -0.09795247 -515.17786 0 Loop time of 0.7639 on 1 procs for 287 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.174889949 -515.177861883 -515.177861883 Force two-norm initial, final = 0.704999 0.000111179 Force max component initial, final = 0.597923 7.816e-05 Final line search alpha, max atom move = 1 7.816e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53659 | 0.53659 | 0.53659 | 0.0 | 70.24 Neigh | 0.11305 | 0.11305 | 0.11305 | 0.0 | 14.80 Comm | 0.012277 | 0.012277 | 0.012277 | 0.0 | 1.61 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.05 Other | | 0.1016 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24854 ave 24854 max 24854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24854 Ave neighs/atom = 214.259 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230595 -515.00303 -515.00303 202.50279 -353.88977 83.010501 878.38765 -515.00303 0 1230600 -515.00553 -515.00553 -37.781014 19.584304 -57.335642 -75.591703 -515.00553 0 1230700 -515.00694 -515.00694 2.45477 5.3047329 -7.0520568 9.1116339 -515.00694 0 1230800 -515.00698 -515.00698 -0.37085219 2.0823305 0.597625 -3.7925121 -515.00698 0 1230900 -515.00698 -515.00698 -0.016394941 -0.8270216 0.96721105 -0.18937428 -515.00698 0 1231000 -515.00698 -515.00698 0.00097911877 -0.012383264 0.002069749 0.013250871 -515.00698 0 1231100 -515.00698 -515.00698 -2.5671661e-05 -6.8668037e-05 0.00010685507 -0.00011520201 -515.00698 0 1231200 -515.00698 -515.00698 1.8878454e-08 1.3041732e-07 -5.634178e-08 -1.7440181e-08 -515.00698 0 1231300 -515.00698 -515.00698 2.7871543e-09 -4.8918552e-09 -1.5183831e-09 1.4771701e-08 -515.00698 0 1231327 -515.00698 -515.00698 4.861416e-09 -1.8050845e-09 -1.5812067e-08 3.2201399e-08 -515.00698 0 Loop time of 1.95412 on 1 procs for 732 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.00302951 -515.006984558 -515.006984558 Force two-norm initial, final = 0.797407 2.85097e-11 Force max component initial, final = 0.69429 2.54496e-11 Final line search alpha, max atom move = 1 2.54496e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.71 | 1.71 | 1.71 | 0.0 | 87.51 Neigh | 0.041403 | 0.041403 | 0.041403 | 0.0 | 2.12 Comm | 0.059204 | 0.059204 | 0.059204 | 0.0 | 3.03 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.04 Other | | 0.1424 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24830 ave 24830 max 24830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24830 Ave neighs/atom = 214.052 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231327 -514.83322 -514.83322 259.41184 -289.2173 102.44934 965.00347 -514.83322 0 1231400 -514.83792 -514.83792 43.907752 -12.144138 60.635449 83.231944 -514.83792 0 1231500 -514.83797 -514.83797 -0.37882838 -0.19642784 0.65317097 -1.5932283 -514.83797 0 1231600 -514.83797 -514.83797 -0.2024679 -0.55587675 0.038806493 -0.090333429 -514.83797 0 1231700 -514.83797 -514.83797 -0.005055949 0.0080644554 -0.02342095 0.00018864735 -514.83797 0 1231791 -514.83797 -514.83797 -0.001431265 -0.0018365599 -0.0009863795 -0.0014708557 -514.83797 0 Loop time of 1.20148 on 1 procs for 464 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.833224476 -514.837969249 -514.837969249 Force two-norm initial, final = 0.848089 2.11909e-06 Force max component initial, final = 0.762973 1.45284e-06 Final line search alpha, max atom move = 1 1.45284e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.008 | 1.008 | 1.008 | 0.0 | 83.90 Neigh | 0.09936 | 0.09936 | 0.09936 | 0.0 | 8.27 Comm | 0.020206 | 0.020206 | 0.020206 | 0.0 | 1.68 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.06 Other | | 0.07307 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24808 ave 24808 max 24808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24808 Ave neighs/atom = 213.862 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 : 1231791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231791 -514.67706 -514.67706 303.70992 -190.59164 106.91765 994.80376 -514.67706 0 1231800 -514.68063 -514.68063 -124.14422 -201.47526 -135.91579 -35.041605 -514.68063 0 1231900 -514.68212 -514.68212 30.278233 2.7345373 25.542748 62.557415 -514.68212 0 1232000 -514.68214 -514.68214 2.3397001 4.7087904 -4.5177987 6.8281087 -514.68214 0 1232100 -514.68214 -514.68214 0.72366846 -1.1354183 3.568486 -0.26206234 -514.68214 0 1232200 -514.68214 -514.68214 -0.033484695 -0.10870138 0.0744499 -0.066202607 -514.68214 0 1232300 -514.68214 -514.68214 -0.007061949 -0.00021175302 -0.024898666 0.0039245723 -514.68214 0 1232400 -514.68214 -514.68214 2.3891716e-05 2.5310199e-05 -0.00014949339 0.00019585834 -514.68214 0 1232500 -514.68214 -514.68214 2.4482823e-07 -1.8178785e-05 4.1033241e-07 1.8502938e-05 -514.68214 0 1232600 -514.68214 -514.68214 9.8913055e-08 2.2039022e-07 -6.6971195e-08 1.4332014e-07 -514.68214 0 1232696 -514.68214 -514.68214 -2.893707e-09 -3.346961e-09 4.3417034e-10 -5.7683302e-09 -514.68214 0 Loop time of 2.51239 on 1 procs for 905 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.677059587 -514.682138031 -514.682138031 Force two-norm initial, final = 0.851539 6.45114e-12 Force max component initial, final = 0.786834 4.56227e-12 Final line search alpha, max atom move = 1 4.56227e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1368 | 2.1368 | 2.1368 | 0.0 | 85.05 Neigh | 0.13006 | 0.13006 | 0.13006 | 0.0 | 5.18 Comm | 0.081489 | 0.081489 | 0.081489 | 0.0 | 3.24 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0012443 | 0.0012443 | 0.0012443 | 0.0 | 0.05 Other | | 0.1626 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24808 ave 24808 max 24808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24808 Ave neighs/atom = 213.862 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232696 -514.54347 -514.54347 323.37179 -83.942839 97.550087 956.50813 -514.54347 0 1232700 -514.54507 -514.54507 -1033.5579 -1432.4163 -1830.2699 162.01239 -514.54507 0 1232800 -514.5482 -514.5482 102.79129 67.413579 197.86605 43.094248 -514.5482 0 1232900 -514.54824 -514.54824 4.5680526 5.4381598 6.2829676 1.9830303 -514.54824 0 1233000 -514.54825 -514.54825 0.03272526 -0.87868657 0.57419384 0.40266851 -514.54825 0 1233100 -514.54825 -514.54825 -0.0052251629 -0.012686964 0.025190578 -0.028179103 -514.54825 0 1233200 -514.54825 -514.54825 -0.0038344616 0.0053460521 0.0056005461 -0.022449983 -514.54825 0 1233221 -514.54825 -514.54825 0.012355638 0.012423819 0.015230275 0.0094128209 -514.54825 0 Loop time of 1.26376 on 1 procs for 525 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.543465695 -514.548245799 -514.548245799 Force two-norm initial, final = 0.805117 1.77178e-05 Force max component initial, final = 0.756891 1.20575e-05 Final line search alpha, max atom move = 1 1.20575e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0685 | 1.0685 | 1.0685 | 0.0 | 84.55 Neigh | 0.054716 | 0.054716 | 0.054716 | 0.0 | 4.33 Comm | 0.030421 | 0.030421 | 0.030421 | 0.0 | 2.41 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.05 Other | | 0.1094 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233221 -514.43786 -514.43786 312.08085 6.5653711 78.529471 851.1477 -514.43786 0 1233300 -514.44165 -514.44165 14.274892 112.89248 -32.938531 -37.129269 -514.44165 0 1233400 -514.44171 -514.44171 1.0349229 0.78799854 2.7684178 -0.45164771 -514.44171 0 1233500 -514.44171 -514.44171 0.37832792 0.10699685 0.61049051 0.41749639 -514.44171 0 1233600 -514.44171 -514.44171 -0.0079480442 0.010628102 0.0072825996 -0.041754834 -514.44171 0 1233700 -514.44171 -514.44171 -1.4862894e-07 -1.7119642e-06 1.4443397e-06 -1.7826238e-07 -514.44171 0 1233800 -514.44171 -514.44171 -1.4475836e-08 -1.8593925e-08 -7.8400362e-09 -1.6993547e-08 -514.44171 0 1233824 -514.44171 -514.44171 3.8336052e-09 1.1561882e-09 4.2301574e-10 9.9216117e-09 -514.44171 0 Loop time of 1.20133 on 1 procs for 603 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.437855832 -514.441714886 -514.441714886 Force two-norm initial, final = 0.711018 8.49436e-12 Force max component initial, final = 0.673857 7.85523e-12 Final line search alpha, max atom move = 1 7.85523e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0353 | 1.0353 | 1.0353 | 0.0 | 86.18 Neigh | 0.034897 | 0.034897 | 0.034897 | 0.0 | 2.90 Comm | 0.039237 | 0.039237 | 0.039237 | 0.0 | 3.27 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.06 Other | | 0.09101 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233824 -514.3623 -514.3623 265.16622 55.186109 55.634266 684.67829 -514.3623 0 1233900 -514.36478 -514.36478 43.555415 27.354157 6.6474926 96.664597 -514.36478 0 1234000 -514.36482 -514.36482 6.8773118 5.9703095 9.5772143 5.0844115 -514.36482 0 1234100 -514.36483 -514.36483 1.015679 2.1747113 2.7845571 -1.9122313 -514.36483 0 1234200 -514.36483 -514.36483 -3.2779636 -1.1262216 -5.6004338 -3.1072355 -514.36483 0 1234300 -514.36483 -514.36483 0.012298273 0.002681898 -0.13377713 0.16799005 -514.36483 0 1234369 -514.36483 -514.36483 -0.037106042 -0.021656281 -0.043721459 -0.045940385 -514.36483 0 Loop time of 1.48543 on 1 procs for 545 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.362303481 -514.364825743 -514.364825743 Force two-norm initial, final = 0.571198 5.40218e-05 Force max component initial, final = 0.542331 3.63907e-05 Final line search alpha, max atom move = 1 3.63907e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2003 | 1.2003 | 1.2003 | 0.0 | 80.80 Neigh | 0.095747 | 0.095747 | 0.095747 | 0.0 | 6.45 Comm | 0.038353 | 0.038353 | 0.038353 | 0.0 | 2.58 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.05 Other | | 0.1502 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24776 ave 24776 max 24776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24776 Ave neighs/atom = 213.586 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234369 -514.31662 -514.31662 188.90318 61.960209 32.938473 471.81085 -514.31662 0 1234400 -514.31763 -514.31763 25.960719 -73.164088 70.738671 80.307575 -514.31763 0 1234500 -514.31779 -514.31779 5.136473 1.4282102 -0.048876283 14.030085 -514.31779 0 1234600 -514.31779 -514.31779 -1.5046967 3.1652845 -4.8181255 -2.8612491 -514.31779 0 1234700 -514.31779 -514.31779 0.15052438 0.86686696 -0.02159575 -0.39369806 -514.31779 0 1234800 -514.31779 -514.31779 0.030258405 0.047174935 0.016665553 0.026934728 -514.31779 0 1234900 -514.31779 -514.31779 2.800812e-05 -6.1529957e-07 -8.6753001e-05 0.00017139266 -514.31779 0 1234929 -514.31779 -514.31779 -6.9919572e-07 -1.5849409e-05 7.2471649e-06 6.5046574e-06 -514.31779 0 Loop time of 1.58451 on 1 procs for 560 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.316618611 -514.317794744 -514.317794744 Force two-norm initial, final = 0.393513 1.56967e-08 Force max component initial, final = 0.373881 1.25629e-08 Final line search alpha, max atom move = 1 1.25629e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3788 | 1.3788 | 1.3788 | 0.0 | 87.02 Neigh | 0.053207 | 0.053207 | 0.053207 | 0.0 | 3.36 Comm | 0.023535 | 0.023535 | 0.023535 | 0.0 | 1.49 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.05 Other | | 0.1281 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24759 ave 24759 max 24759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24759 Ave neighs/atom = 213.44 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234929 -514.29978 -514.29978 94.698818 41.236527 11.495867 231.36406 -514.29978 0 1235000 -514.30003 -514.30003 3.8530612 0.033192906 1.5083358 10.017655 -514.30003 0 1235100 -514.30004 -514.30004 2.6812809 0.89372225 2.9211353 4.228985 -514.30004 0 1235200 -514.30004 -514.30004 0.0021492934 -0.01778612 -0.3859603 0.4101943 -514.30004 0 1235300 -514.30004 -514.30004 1.8937015 -0.0032546011 3.3268272 2.357532 -514.30004 0 1235400 -514.30004 -514.30004 0.10811408 0.43016447 -0.08453943 -0.021282808 -514.30004 0 1235500 -514.30004 -514.30004 0.01207966 0.050755093 -0.010585174 -0.0039309373 -514.30004 0 1235600 -514.30004 -514.30004 0.026874236 0.010588422 0.014326638 0.055707646 -514.30004 0 1235658 -514.30004 -514.30004 -0.0033977363 0.021994486 -0.026918909 -0.0052687855 -514.30004 0 Loop time of 1.39118 on 1 procs for 729 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.299782186 -514.300041177 -514.300041177 Force two-norm initial, final = 0.192467 2.82885e-05 Force max component initial, final = 0.183398 2.13415e-05 Final line search alpha, max atom move = 1 2.13415e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1387 | 1.1387 | 1.1387 | 0.0 | 81.85 Neigh | 0.051049 | 0.051049 | 0.051049 | 0.0 | 3.67 Comm | 0.038505 | 0.038505 | 0.038505 | 0.0 | 2.77 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.06 Other | | 0.1619 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24743 ave 24743 max 24743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24743 Ave neighs/atom = 213.302 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 : 1235658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235658 -514.31094 -514.31094 -10.16404 0.3861708 -10.17315 -20.705142 -514.31094 0 1235700 -514.31098 -514.31098 -4.0977814 -3.4631042 -4.2945689 -4.5356711 -514.31098 0 1235800 -514.31099 -514.31099 -1.1234566 -1.1471279 -2.3277878 0.10454601 -514.31099 0 1235900 -514.31099 -514.31099 0.036510948 1.1608364 0.14857505 -1.1998786 -514.31099 0 1236000 -514.31099 -514.31099 -0.9928833 -0.24091031 -1.3493318 -1.3884078 -514.31099 0 1236100 -514.31099 -514.31099 0.037388539 0.074242523 0.020974168 0.016948927 -514.31099 0 1236200 -514.31099 -514.31099 0.037558415 0.13096267 0.018749145 -0.037036567 -514.31099 0 1236300 -514.31099 -514.31099 0.0015183052 0.00076678275 0.0026658715 0.0011222615 -514.31099 0 1236400 -514.31099 -514.31099 -0.0026125891 -0.0026467824 -0.0027473083 -0.0024436764 -514.31099 0 1236447 -514.31099 -514.31099 -8.5041361e-05 -0.00010074924 -6.3197177e-05 -9.1177663e-05 -514.31099 0 Loop time of 1.9975 on 1 procs for 789 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.310937286 -514.310991407 -514.310991407 Force two-norm initial, final = 0.0343905 1.19081e-07 Force max component initial, final = 0.016415 7.98715e-08 Final line search alpha, max atom move = 1 7.98715e-08 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7801 | 1.7801 | 1.7801 | 0.0 | 89.12 Neigh | 0.009172 | 0.009172 | 0.009172 | 0.0 | 0.46 Comm | 0.073483 | 0.073483 | 0.073483 | 0.0 | 3.68 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.05 Other | | 0.1335 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24719 ave 24719 max 24719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24719 Ave neighs/atom = 213.095 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 : 1236447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236447 -514.34981 -514.34981 -112.52045 -38.470837 -30.916575 -268.17393 -514.34981 0 1236500 -514.35035 -514.35035 -32.239464 -48.811685 -21.682449 -26.224257 -514.35035 0 1236600 -514.35042 -514.35042 -3.8096821 -12.44287 -5.6869632 6.7007871 -514.35042 0 1236700 -514.35042 -514.35042 0.86459872 1.5096284 -1.3948625 2.4790303 -514.35042 0 1236800 -514.35042 -514.35042 0.0028229375 -0.041291194 -0.16802545 0.21778546 -514.35042 0 1236900 -514.35042 -514.35042 -0.0009379143 -0.0019281917 0.0034880731 -0.0043736242 -514.35042 0 1237000 -514.35042 -514.35042 -5.9077029e-05 -4.2380557e-05 -6.6370335e-05 -6.8480196e-05 -514.35042 0 1237079 -514.35042 -514.35042 5.6831508e-07 1.3404574e-06 6.7951567e-07 -3.150278e-07 -514.35042 0 Loop time of 1.0299 on 1 procs for 632 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.349808795 -514.350420463 -514.350420463 Force two-norm initial, final = 0.233545 1.23908e-09 Force max component initial, final = 0.2126 1.0625e-09 Final line search alpha, max atom move = 1 1.0625e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82191 | 0.82191 | 0.82191 | 0.0 | 79.81 Neigh | 0.042981 | 0.042981 | 0.042981 | 0.0 | 4.17 Comm | 0.056942 | 0.056942 | 0.056942 | 0.0 | 5.53 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.07 Other | | 0.1071 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24715 ave 24715 max 24715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24715 Ave neighs/atom = 213.06 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237079 -514.41669 -514.41669 -206.55555 -62.779921 -51.923964 -504.96276 -514.41669 0 1237100 -514.41802 -514.41802 2.4990251 46.89225 -69.514399 30.119224 -514.41802 0 1237200 -514.41846 -514.41846 -2.4690755 6.5628281 -13.047392 -0.92266229 -514.41846 0 1237300 -514.41846 -514.41846 -1.1320069 -0.2978302 -1.4870191 -1.6111713 -514.41846 0 1237400 -514.41846 -514.41846 0.32565972 0.27051089 0.43509788 0.27137039 -514.41846 0 1237500 -514.41846 -514.41846 6.9138433e-05 -9.1969649e-05 8.384582e-06 0.00029100036 -514.41846 0 1237600 -514.41846 -514.41846 -3.3922994e-06 -4.7580109e-06 -4.4009368e-06 -1.0179505e-06 -514.41846 0 1237687 -514.41846 -514.41846 -4.5012903e-09 -1.3527975e-08 -2.3934949e-09 2.4175988e-09 -514.41846 0 Loop time of 0.922986 on 1 procs for 608 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.416692565 -514.418463723 -514.418463723 Force two-norm initial, final = 0.431494 3.4504e-11 Force max component initial, final = 0.400239 1.15329e-11 Final line search alpha, max atom move = 1 1.15329e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7167 | 0.7167 | 0.7167 | 0.0 | 77.65 Neigh | 0.12055 | 0.12055 | 0.12055 | 0.0 | 13.06 Comm | 0.022627 | 0.022627 | 0.022627 | 0.0 | 2.45 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.07 Other | | 0.06235 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24723 ave 24723 max 24723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24723 Ave neighs/atom = 213.129 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237687 -514.51205 -514.51205 -284.1536 -56.739931 -73.487479 -722.2334 -514.51205 0 1237700 -514.51429 -514.51429 -71.771398 -402.5474 300.03813 -112.80491 -514.51429 0 1237800 -514.51522 -514.51522 19.317585 -1.6116695 35.977856 23.586568 -514.51522 0 1237900 -514.51528 -514.51528 -3.622697 -12.510559 -1.9026119 3.54508 -514.51528 0 1238000 -514.51528 -514.51528 -0.55088708 -3.8604738 5.2063838 -2.9985712 -514.51528 0 1238100 -514.51528 -514.51528 -0.42009183 -0.58746225 -0.19971661 -0.47309663 -514.51528 0 1238200 -514.51528 -514.51528 -0.050640167 -0.029840015 -0.050782093 -0.071298395 -514.51528 0 1238300 -514.51528 -514.51528 -0.047861108 -0.045908908 -0.060332988 -0.037341429 -514.51528 0 1238400 -514.51528 -514.51528 0.0022301217 0.0017733514 -0.00021262306 0.0051296369 -514.51528 0 1238500 -514.51528 -514.51528 0.00037727697 8.1145633e-05 0.00045517115 0.00059551411 -514.51528 0 1238557 -514.51528 -514.51528 -4.2130959e-07 -7.9448592e-07 -1.5648982e-06 1.0954554e-06 -514.51528 0 Loop time of 1.42767 on 1 procs for 870 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.512052405 -514.515282529 -514.515282529 Force two-norm initial, final = 0.610884 2.16197e-08 Force max component initial, final = 0.572255 4.47686e-09 Final line search alpha, max atom move = 1 4.47686e-09 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1703 | 1.1703 | 1.1703 | 0.0 | 81.98 Neigh | 0.076048 | 0.076048 | 0.076048 | 0.0 | 5.33 Comm | 0.045894 | 0.045894 | 0.045894 | 0.0 | 3.21 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.06 Other | | 0.1343 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24751 ave 24751 max 24751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24751 Ave neighs/atom = 213.371 Neighbor list builds = 138 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238557 -514.63542 -514.63542 -335.04921 -9.7019849 -93.655641 -901.79 -514.63542 0 1238600 -514.6397 -514.6397 -34.680157 -102.75352 13.956171 -15.243129 -514.6397 0 1238700 -514.63997 -514.63997 -9.3181193 -5.7664079 -3.0201807 -19.167769 -514.63997 0 1238800 -514.63999 -514.63999 0.66806871 1.0283417 1.1270695 -0.15120508 -514.63999 0 1238900 -514.63999 -514.63999 0.10843046 -0.25254849 0.24419649 0.33364336 -514.63999 0 1239000 -514.63999 -514.63999 -0.0051753163 -0.015918516 -0.0049530958 0.0053456632 -514.63999 0 1239024 -514.63999 -514.63999 -0.0025451292 -0.0027743083 -0.0021975051 -0.0026635742 -514.63999 0 Loop time of 0.947611 on 1 procs for 467 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.635415242 -514.639987982 -514.639987982 Force two-norm initial, final = 0.758246 3.56909e-06 Force max component initial, final = 0.714206 2.19614e-06 Final line search alpha, max atom move = 1 2.19614e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7841 | 0.7841 | 0.7841 | 0.0 | 82.75 Neigh | 0.054414 | 0.054414 | 0.054414 | 0.0 | 5.74 Comm | 0.018381 | 0.018381 | 0.018381 | 0.0 | 1.94 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.05 Other | | 0.09012 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24771 ave 24771 max 24771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24771 Ave neighs/atom = 213.543 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239024 -514.78378 -514.78378 -355.71481 67.24408 -107.81812 -1026.5704 -514.78378 0 1239100 -514.78904 -514.78904 -31.064965 -15.463628 -86.745649 9.0143825 -514.78904 0 1239200 -514.7892 -514.7892 -3.7610721 -5.0412575 -3.3184826 -2.9234761 -514.7892 0 1239300 -514.7892 -514.7892 0.40044435 -0.15179351 -0.096944541 1.4500711 -514.7892 0 1239400 -514.7892 -514.7892 -0.71310516 -1.5052988 -0.35986173 -0.27415499 -514.7892 0 1239500 -514.7892 -514.7892 0.012484838 -0.053295647 0.060416039 0.030334121 -514.7892 0 1239575 -514.7892 -514.7892 -0.0021707529 -0.011537478 0.010655922 -0.0056307023 -514.7892 0 Loop time of 1.11435 on 1 procs for 551 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.783781605 -514.789202103 -514.789202103 Force two-norm initial, final = 0.86304 2.22187e-05 Force max component initial, final = 0.812626 9.128e-06 Final line search alpha, max atom move = 1 9.128e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9216 | 0.9216 | 0.9216 | 0.0 | 82.70 Neigh | 0.098808 | 0.098808 | 0.098808 | 0.0 | 8.87 Comm | 0.036983 | 0.036983 | 0.036983 | 0.0 | 3.32 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.05 Other | | 0.05629 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239575 -514.95064 -514.95064 -344.09612 160.5636 -110.85627 -1081.9957 -514.95064 0 1239600 -514.9555 -514.9555 -65.0053 -97.731905 -79.6836 -17.600395 -514.9555 0 1239700 -514.95618 -514.95618 1.3840549 8.184832 -9.6535435 5.6208764 -514.95618 0 1239800 -514.95619 -514.95619 0.92666377 -5.122951 3.1865369 4.7164054 -514.95619 0 1239900 -514.95619 -514.95619 0.55500452 -0.70464229 1.3303843 1.0392715 -514.95619 0 1240000 -514.95619 -514.95619 0.1287796 0.11243215 0.16094456 0.11296207 -514.95619 0 1240014 -514.95619 -514.95619 0.0093089008 -0.074286293 0.01210445 0.090108545 -514.95619 0 Loop time of 0.987195 on 1 procs for 439 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.950636536 -514.956187831 -514.956187831 Force two-norm initial, final = 0.915473 9.38957e-05 Force max component initial, final = 0.856076 7.12984e-05 Final line search alpha, max atom move = 1 7.12984e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81978 | 0.81978 | 0.81978 | 0.0 | 83.04 Neigh | 0.055146 | 0.055146 | 0.055146 | 0.0 | 5.59 Comm | 0.043741 | 0.043741 | 0.043741 | 0.0 | 4.43 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.05 Other | | 0.06795 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24799 ave 24799 max 24799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24799 Ave neighs/atom = 213.784 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240014 -515.12601 -515.12601 -306.36284 247.30361 -100.29382 -1066.0983 -515.12601 0 1240100 -515.13085 -515.13085 55.215528 117.04678 34.217764 14.382037 -515.13085 0 1240200 -515.13101 -515.13101 -3.5037222 0.85431983 -14.479333 3.1138463 -515.13101 0 1240300 -515.13102 -515.13102 -1.0508994 -0.79148048 3.1768915 -5.5381091 -515.13102 0 1240400 -515.13102 -515.13102 0.051584977 -0.63328574 1.6988223 -0.91078165 -515.13102 0 1240500 -515.13102 -515.13102 -0.50050838 -0.48376567 -0.76837754 -0.24938193 -515.13102 0 1240600 -515.13102 -515.13102 0.033835217 0.013008985 0.20826917 -0.1197725 -515.13102 0 1240700 -515.13102 -515.13102 -0.051914754 -0.054967 -0.10353487 0.0027576129 -515.13102 0 1240800 -515.13102 -515.13102 0.00042380498 -0.0074597436 0.006552556 0.0021786026 -515.13102 0 1240831 -515.13102 -515.13102 -7.9780535e-05 -0.001187613 0.00058722725 0.00036104419 -515.13102 0 Loop time of 1.36033 on 1 procs for 817 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.126005497 -515.131020499 -515.131020499 Force two-norm initial, final = 0.913196 1.98086e-06 Force max component initial, final = 0.843121 9.38708e-07 Final line search alpha, max atom move = 1 9.38708e-07 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1105 | 1.1105 | 1.1105 | 0.0 | 81.63 Neigh | 0.077966 | 0.077966 | 0.077966 | 0.0 | 5.73 Comm | 0.029464 | 0.029464 | 0.029464 | 0.0 | 2.17 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.06 Other | | 0.1414 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24830 ave 24830 max 24830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24830 Ave neighs/atom = 214.052 Neighbor list builds = 124 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240831 -515.29769 -515.29769 -257.92488 297.99166 -79.710717 -992.05559 -515.29769 0 1240900 -515.30169 -515.30169 -12.629683 -8.1702399 -19.265886 -10.452922 -515.30169 0 1241000 -515.30174 -515.30174 -2.9241749 -1.8573518 1.2199268 -8.1350998 -515.30174 0 1241100 -515.30175 -515.30175 0.20521596 -2.050707 1.0031089 1.663246 -515.30175 0 1241200 -515.30175 -515.30175 -0.82912703 -0.72265702 -1.044461 -0.72026308 -515.30175 0 1241300 -515.30175 -515.30175 -0.0094609334 0.013435105 0.0004272587 -0.042245163 -515.30175 0 1241400 -515.30175 -515.30175 -0.00033474045 -0.00015577608 -0.00050492179 -0.00034352348 -515.30175 0 1241500 -515.30175 -515.30175 -8.2045316e-08 -4.4893095e-07 9.2574922e-08 1.1022008e-07 -515.30175 0 1241539 -515.30175 -515.30175 -7.7950314e-08 -5.1817945e-08 -2.787942e-08 -1.5415358e-07 -515.30175 0 Loop time of 1.35877 on 1 procs for 708 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.297687002 -515.30174585 -515.30174585 Force two-norm initial, final = 0.861185 1.98779e-10 Force max component initial, final = 0.784274 1.21884e-10 Final line search alpha, max atom move = 1 1.21884e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1871 | 1.1871 | 1.1871 | 0.0 | 87.36 Neigh | 0.046346 | 0.046346 | 0.046346 | 0.0 | 3.41 Comm | 0.024982 | 0.024982 | 0.024982 | 0.0 | 1.84 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.06 Other | | 0.09941 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24866 ave 24866 max 24866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24866 Ave neighs/atom = 214.362 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241539 -515.45309 -515.45309 -211.83097 289.94966 -54.720323 -870.72223 -515.45309 0 1241600 -515.45581 -515.45581 -28.926024 1.4003844 -46.556005 -41.622452 -515.45581 0 1241700 -515.45602 -515.45602 -1.474061 -1.6452053 -1.2956734 -1.4813042 -515.45602 0 1241800 -515.45602 -515.45602 1.3138271 0.2147612 2.9686901 0.75803 -515.45602 0 1241900 -515.45602 -515.45602 -0.0012749353 0.0043647425 -0.034719414 0.026529866 -515.45602 0 1242000 -515.45602 -515.45602 -6.7426811e-07 4.4659419e-06 2.9958572e-06 -9.4846034e-06 -515.45602 0 1242100 -515.45602 -515.45602 -3.0960987e-08 3.4308629e-08 -5.3068197e-08 -7.4123394e-08 -515.45602 0 1242109 -515.45602 -515.45602 -1.8837439e-10 -1.5488282e-10 -2.9047302e-09 2.4944898e-09 -515.45602 0 Loop time of 1.33116 on 1 procs for 570 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.453094898 -515.456021126 -515.456021126 Force two-norm initial, final = 0.76045 6.91643e-12 Force max component initial, final = 0.688154 2.29532e-12 Final line search alpha, max atom move = 1 2.29532e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1037 | 1.1037 | 1.1037 | 0.0 | 82.91 Neigh | 0.10903 | 0.10903 | 0.10903 | 0.0 | 8.19 Comm | 0.048554 | 0.048554 | 0.048554 | 0.0 | 3.65 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.04 Other | | 0.06923 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24854 ave 24854 max 24854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24854 Ave neighs/atom = 214.259 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242109 -515.58076 -515.58076 -169.6897 223.14091 -23.923685 -708.28632 -515.58076 0 1242200 -515.58256 -515.58256 -2.2304347 -6.3849471 -13.379471 13.073114 -515.58256 0 1242300 -515.58257 -515.58257 -0.99885573 -0.60957034 -0.98272581 -1.404271 -515.58257 0 1242400 -515.58257 -515.58257 -0.014779277 -0.0029301241 -0.029161403 -0.012246305 -515.58257 0 1242500 -515.58257 -515.58257 -0.00052311029 -0.00052516476 -0.00049577345 -0.00054839266 -515.58257 0 1242599 -515.58257 -515.58257 -2.3600445e-08 -4.4877178e-08 -5.7970032e-08 3.2045875e-08 -515.58257 0 Loop time of 0.837253 on 1 procs for 490 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.580759229 -515.582569242 -515.582569242 Force two-norm initial, final = 0.613705 8.98617e-11 Force max component initial, final = 0.559655 4.57998e-11 Final line search alpha, max atom move = 1 4.57998e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63265 | 0.63265 | 0.63265 | 0.0 | 75.56 Neigh | 0.085825 | 0.085825 | 0.085825 | 0.0 | 10.25 Comm | 0.019335 | 0.019335 | 0.019335 | 0.0 | 2.31 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.06 Other | | 0.09887 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24863 ave 24863 max 24863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24863 Ave neighs/atom = 214.336 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242599 -515.67152 -515.67152 -131.50402 107.68578 13.083305 -515.28115 -515.67152 0 1242600 -515.67156 -515.67156 111.34455 151.81401 118.43159 63.78806 -515.67156 0 1242700 -515.6724 -515.6724 -4.3735827 -4.3308401 -3.2676635 -5.5222444 -515.6724 0 1242800 -515.6724 -515.6724 -3.3947572 -2.9182641 -4.6347969 -2.6312106 -515.6724 0 1242900 -515.67241 -515.67241 -0.99553071 -1.6090748 -0.74355624 -0.63396107 -515.67241 0 1243000 -515.67241 -515.67241 0.82161771 0.61230071 0.85822752 0.99432489 -515.67241 0 1243100 -515.67241 -515.67241 -0.50683205 -0.52744061 -0.4150065 -0.57804903 -515.67241 0 1243200 -515.67241 -515.67241 -0.015744703 -0.047020762 0.10674305 -0.1069564 -515.67241 0 1243300 -515.67241 -515.67241 0.0048799915 -0.0015819627 0.0084356045 0.0077863325 -515.67241 0 1243345 -515.67241 -515.67241 -0.00019989991 0.010172068 -0.0098913918 -0.00088037548 -515.67241 0 Loop time of 1.6926 on 1 procs for 746 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.67152117 -515.672406585 -515.672406585 Force two-norm initial, final = 0.434531 1.14127e-05 Force max component initial, final = 0.407087 8.03455e-06 Final line search alpha, max atom move = 1 8.03455e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4793 | 1.4793 | 1.4793 | 0.0 | 87.40 Neigh | 0.04335 | 0.04335 | 0.04335 | 0.0 | 2.56 Comm | 0.05238 | 0.05238 | 0.05238 | 0.0 | 3.09 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.05 Other | | 0.1165 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24879 ave 24879 max 24879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24879 Ave neighs/atom = 214.474 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 : 1243345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243345 -515.71955 -515.71955 -96.842488 -39.208827 54.481749 -305.80039 -515.71955 0 1243400 -515.71981 -515.71981 3.4521063 -3.7711738 13.795231 0.33226146 -515.71981 0 1243500 -515.71982 -515.71982 0.021157777 0.57540025 0.5900879 -1.1020148 -515.71982 0 1243600 -515.71982 -515.71982 0.063325208 0.1873467 0.020509665 -0.017880743 -515.71982 0 1243607 -515.71982 -515.71982 0.043988683 0.052435086 0.073599455 0.0059315087 -515.71982 0 Loop time of 0.408878 on 1 procs for 262 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 = -515.719547654 -515.719824313 -515.719824313 Force two-norm initial, final = 0.256631 8.93058e-05 Force max component initial, final = 0.241565 5.81337e-05 Final line search alpha, max atom move = 1 5.81337e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3207 | 0.3207 | 0.3207 | 0.0 | 78.43 Neigh | 0.026869 | 0.026869 | 0.026869 | 0.0 | 6.57 Comm | 0.012092 | 0.012092 | 0.012092 | 0.0 | 2.96 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.08 Other | | 0.04883 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24902 ave 24902 max 24902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24902 Ave neighs/atom = 214.672 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243607 -515.72293 -515.72293 -64.048792 -195.04941 97.598801 -94.695765 -515.72293 0 1243700 -515.72296 -515.72296 -0.51666968 -0.42119574 -0.47441777 -0.65439553 -515.72296 0 1243800 -515.72296 -515.72296 -0.54175084 -0.68414612 -0.34442632 -0.59668007 -515.72296 0 1243900 -515.72297 -515.72297 -0.35201218 -0.10639261 -0.64576818 -0.30387577 -515.72297 0 1244000 -515.72297 -515.72297 0.043148613 0.044752881 0.085900386 -0.0012074271 -515.72297 0 1244100 -515.72297 -515.72297 0.0089624765 0.006701063 0.012211076 0.00797529 -515.72297 0 1244200 -515.72297 -515.72297 3.2842498e-06 -1.100238e-05 7.8728873e-06 1.2982242e-05 -515.72297 0 1244229 -515.72297 -515.72297 -7.7849041e-06 -6.0009044e-05 1.5217348e-05 2.1436984e-05 -515.72297 0 Loop time of 1.22165 on 1 procs for 622 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.722932323 -515.722965214 -515.722965214 Force two-norm initial, final = 0.188743 5.22753e-08 Force max component initial, final = 0.154067 4.74022e-08 Final line search alpha, max atom move = 1 4.74022e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0981 | 1.0981 | 1.0981 | 0.0 | 89.89 Neigh | 0.0046792 | 0.0046792 | 0.0046792 | 0.0 | 0.38 Comm | 0.025312 | 0.025312 | 0.025312 | 0.0 | 2.07 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.06 Other | | 0.09263 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24902 ave 24902 max 24902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24902 Ave neighs/atom = 214.672 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244229 -515.68381 -515.68381 -29.586956 -334.67025 139.98259 105.92679 -515.68381 0 1244300 -515.68394 -515.68394 -1.1129836 -1.2656528 -1.3719497 -0.7013483 -515.68394 0 1244400 -515.68394 -515.68394 -0.25019378 -0.27412399 -0.44307676 -0.033380582 -515.68394 0 1244500 -515.68394 -515.68394 -0.040379171 0.063343925 0.045465364 -0.2299468 -515.68394 0 1244600 -515.68394 -515.68394 9.7171301e-05 0.0002438994 0.0001280151 -8.0400589e-05 -515.68394 0 1244700 -515.68394 -515.68394 3.823039e-06 -4.1446264e-06 -5.2694024e-06 2.0883146e-05 -515.68394 0 1244800 -515.68394 -515.68394 -1.416518e-07 -1.1465505e-07 -1.8808344e-07 -1.2221691e-07 -515.68394 0 1244832 -515.68394 -515.68394 1.4056624e-08 4.0840362e-08 2.4947651e-09 -1.1652551e-09 -515.68394 0 Loop time of 0.946311 on 1 procs for 603 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.683809741 -515.683936123 -515.683936123 Force two-norm initial, final = 0.302813 3.56554e-11 Force max component initial, final = 0.264342 3.22629e-11 Final line search alpha, max atom move = 1 3.22629e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82257 | 0.82257 | 0.82257 | 0.0 | 86.92 Neigh | 0.022226 | 0.022226 | 0.022226 | 0.0 | 2.35 Comm | 0.019715 | 0.019715 | 0.019715 | 0.0 | 2.08 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.06 Other | | 0.08108 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 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 : 1244832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244832 -515.60801 -515.60801 9.8502573 -435.7772 178.88584 286.44214 -515.60801 0 1244900 -515.60848 -515.60848 -9.969144 -4.5501014 -7.6868819 -17.670449 -515.60848 0 1245000 -515.60848 -515.60848 0.91661849 0.84980162 0.37686317 1.5231907 -515.60848 0 1245100 -515.60848 -515.60848 0.30023808 -0.3223489 -0.10177481 1.324838 -515.60848 0 1245200 -515.60848 -515.60848 -0.1661122 -0.17652039 -0.15336207 -0.16845416 -515.60848 0 1245300 -515.60848 -515.60848 -0.0064179217 -0.0056268275 -0.006020445 -0.0076064926 -515.60848 0 1245400 -515.60848 -515.60848 2.3080522e-07 -7.051964e-08 1.0158449e-06 -2.5290956e-07 -515.60848 0 1245500 -515.60848 -515.60848 2.3961918e-07 3.6186643e-07 3.7391179e-07 -1.6920689e-08 -515.60848 0 1245600 -515.60848 -515.60848 -1.8474558e-08 -2.2287336e-08 1.1025046e-09 -3.4238843e-08 -515.60848 0 1245609 -515.60848 -515.60848 -7.7520208e-09 -1.7833446e-09 -7.6646509e-09 -1.3808067e-08 -515.60848 0 Loop time of 1.53395 on 1 procs for 777 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.608007668 -515.608481586 -515.608481586 Force two-norm initial, final = 0.446651 1.63092e-11 Force max component initial, final = 0.344199 1.09053e-11 Final line search alpha, max atom move = 1 1.09053e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3458 | 1.3458 | 1.3458 | 0.0 | 87.73 Neigh | 0.01741 | 0.01741 | 0.01741 | 0.0 | 1.14 Comm | 0.033469 | 0.033469 | 0.033469 | 0.0 | 2.18 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.06 Other | | 0.1363 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24876 ave 24876 max 24876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24876 Ave neighs/atom = 214.448 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 : 1245609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245609 -515.50424 -515.50424 52.491718 -488.02435 206.96511 438.5344 -515.50424 0 1245700 -515.50518 -515.50518 25.271427 8.0522314 34.644724 33.117326 -515.50518 0 1245800 -515.5052 -515.5052 3.4329609 3.7567994 -1.935922 8.4780054 -515.5052 0 1245900 -515.5052 -515.5052 1.244295 4.1952832 -1.9703671 1.5079687 -515.5052 0 1246000 -515.5052 -515.5052 0.064292424 -0.68829308 1.3422534 -0.46108309 -515.5052 0 1246100 -515.5052 -515.5052 0.013306134 0.0044431743 0.024574499 0.010900729 -515.5052 0 1246200 -515.5052 -515.5052 1.066366e-06 -0.0015672674 0.00026029094 0.0013101756 -515.5052 0 1246280 -515.5052 -515.5052 -0.00010482598 -0.00013800501 -8.8013899e-05 -8.8459014e-05 -515.5052 0 Loop time of 0.98699 on 1 procs for 671 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.504243201 -515.505198311 -515.505198311 Force two-norm initial, final = 0.561092 2.42529e-07 Force max component initial, final = 0.385478 1.0904e-07 Final line search alpha, max atom move = 1 1.0904e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82204 | 0.82204 | 0.82204 | 0.0 | 83.29 Neigh | 0.044082 | 0.044082 | 0.044082 | 0.0 | 4.47 Comm | 0.040905 | 0.040905 | 0.040905 | 0.0 | 4.14 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.06 Other | | 0.07921 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24869 ave 24869 max 24869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24869 Ave neighs/atom = 214.388 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246280 -515.59496 -515.59496 -148.8882 -48.744063 105.87496 -503.79551 -515.59496 0 1246300 -515.59577 -515.59577 76.993254 89.277767 118.53996 23.162031 -515.59577 0 1246400 -515.59586 -515.59586 -8.5101581 7.4688768 -10.60759 -22.391761 -515.59586 0 1246500 -515.59587 -515.59587 -2.013656 -3.5060742 1.5436018 -4.0784957 -515.59587 0 1246600 -515.59587 -515.59587 0.41196448 2.8996982 -0.32257879 -1.3412259 -515.59587 0 1246700 -515.59587 -515.59587 0.20017843 0.30393753 -0.36707588 0.66367363 -515.59587 0 1246800 -515.59587 -515.59587 0.003239644 0.030041992 0.027593303 -0.047916364 -515.59587 0 1246900 -515.59587 -515.59587 0.00076647329 0.0012565455 -0.0050841568 0.0061270312 -515.59587 0 1246944 -515.59587 -515.59587 0.045272581 0.04494521 0.066197025 0.024675509 -515.59587 0 Loop time of 0.803124 on 1 procs for 664 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 = -515.594960385 -515.595867422 -515.595867422 Force two-norm initial, final = 0.429189 6.70985e-05 Force max component initial, final = 0.397963 5.22812e-05 Final line search alpha, max atom move = 1 5.22812e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65726 | 0.65726 | 0.65726 | 0.0 | 81.84 Neigh | 0.056121 | 0.056121 | 0.056121 | 0.0 | 6.99 Comm | 0.02443 | 0.02443 | 0.02443 | 0.0 | 3.04 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.08 Other | | 0.06454 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24869 ave 24869 max 24869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24869 Ave neighs/atom = 214.388 Neighbor list builds = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246944 -515.48718 -515.48718 82.206987 -511.28074 269.56851 488.33319 -515.48718 0 1247000 -515.48825 -515.48825 1.708931 17.336741 -8.9948535 -3.2150943 -515.48825 0 1247100 -515.48827 -515.48827 -2.3628006 -3.3143228 -0.45979842 -3.3142807 -515.48827 0 1247200 -515.48827 -515.48827 -0.65614129 -0.55155336 -1.2162274 -0.20064312 -515.48827 0 1247300 -515.48827 -515.48827 -0.001909645 -0.0033196807 -0.0031326327 0.00072337835 -515.48827 0 1247400 -515.48827 -515.48827 2.5180373e-06 3.2984686e-05 -3.7907779e-05 1.2477205e-05 -515.48827 0 1247500 -515.48827 -515.48827 2.5587265e-07 -5.0568042e-08 3.4443737e-07 4.7374863e-07 -515.48827 0 1247551 -515.48827 -515.48827 3.4521679e-08 1.5633984e-07 -2.5406403e-08 -2.7368405e-08 -515.48827 0 Loop time of 0.907738 on 1 procs for 607 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.487180521 -515.488272796 -515.488272796 Force two-norm initial, final = 0.615586 1.32727e-10 Force max component initial, final = 0.403828 1.23524e-10 Final line search alpha, max atom move = 1 1.23524e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74761 | 0.74761 | 0.74761 | 0.0 | 82.36 Neigh | 0.040953 | 0.040953 | 0.040953 | 0.0 | 4.51 Comm | 0.022533 | 0.022533 | 0.022533 | 0.0 | 2.48 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.07 Other | | 0.09588 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24865 ave 24865 max 24865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24865 Ave neighs/atom = 214.353 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 : 1247551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247551 -515.37023 -515.37023 128.69694 -460.16046 264.60017 581.65111 -515.37023 0 1247600 -515.37164 -515.37164 -4.4512913 23.702059 -9.2293533 -27.82658 -515.37164 0 1247700 -515.37168 -515.37168 0.86097556 2.0937016 0.46497592 0.024249175 -515.37168 0 1247800 -515.37168 -515.37168 1.4380914 2.0027497 -0.28325457 2.594779 -515.37168 0 1247900 -515.37168 -515.37168 0.41522204 0.69629395 -0.23762946 0.78700162 -515.37168 0 1248000 -515.37168 -515.37168 0.025878088 -0.47681787 0.20136569 0.35308644 -515.37168 0 1248100 -515.37168 -515.37168 0.20487222 0.11718496 0.19888464 0.29854705 -515.37168 0 1248200 -515.37168 -515.37168 -0.010266516 -0.01575367 -0.01069276 -0.0043531168 -515.37168 0 1248300 -515.37168 -515.37168 2.954184e-06 -9.1364008e-05 0.0012655729 -0.0011653463 -515.37168 0 1248400 -515.37168 -515.37168 1.1451153e-05 1.386345e-05 1.4877731e-05 5.612276e-06 -515.37168 0 1248433 -515.37168 -515.37168 -8.0277857e-07 2.6959354e-07 -7.0948954e-07 -1.9684397e-06 -515.37168 0 Loop time of 1.31482 on 1 procs for 882 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.370231913 -515.371677483 -515.371677483 Force two-norm initial, final = 0.643924 1.72664e-09 Force max component initial, final = 0.459449 1.55473e-09 Final line search alpha, max atom move = 1 1.55473e-09 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1473 | 1.1473 | 1.1473 | 0.0 | 87.26 Neigh | 0.023677 | 0.023677 | 0.023677 | 0.0 | 1.80 Comm | 0.028986 | 0.028986 | 0.028986 | 0.0 | 2.20 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.06 Other | | 0.1138 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24869 ave 24869 max 24869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24869 Ave neighs/atom = 214.388 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248433 -515.25505 -515.25505 173.11535 -364.13328 243.84381 639.63551 -515.25505 0 1248500 -515.25667 -515.25667 -21.775658 -40.416337 -15.717915 -9.1927225 -515.25667 0 1248600 -515.2567 -515.2567 -5.2545789 -14.381232 -1.3894148 0.0069100067 -515.2567 0 1248700 -515.2567 -515.2567 -0.8992999 -0.33320238 -1.1762396 -1.1884578 -515.2567 0 1248800 -515.2567 -515.2567 -0.0042235136 -0.020981443 -0.0024395913 0.010750494 -515.2567 0 1248900 -515.2567 -515.2567 0.011885758 0.01186401 0.012487595 0.011305668 -515.2567 0 1249000 -515.2567 -515.2567 0.0013370841 0.0031129349 0.0031174131 -0.0022190955 -515.2567 0 1249100 -515.2567 -515.2567 4.3250132e-05 0.00024257498 -0.00018037339 6.7548802e-05 -515.2567 0 1249200 -515.2567 -515.2567 5.2655066e-07 5.3557134e-07 5.3995704e-07 5.0412359e-07 -515.2567 0 1249272 -515.2567 -515.2567 -7.1578383e-09 -6.5051331e-09 1.5690537e-08 -3.0658919e-08 -515.2567 0 Loop time of 1.14945 on 1 procs for 839 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.255053887 -515.256699131 -515.256699131 Force two-norm initial, final = 0.636369 3.23155e-11 Force max component initial, final = 0.505319 2.42189e-11 Final line search alpha, max atom move = 1 2.42189e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98318 | 0.98318 | 0.98318 | 0.0 | 85.53 Neigh | 0.031642 | 0.031642 | 0.031642 | 0.0 | 2.75 Comm | 0.037136 | 0.037136 | 0.037136 | 0.0 | 3.23 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.07 Other | | 0.09657 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24855 ave 24855 max 24855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24855 Ave neighs/atom = 214.267 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249272 -515.15104 -515.15104 205.1793 -245.10574 209.83 650.81364 -515.15104 0 1249300 -515.15245 -515.15245 -45.757799 -67.186404 -91.777468 21.690474 -515.15245 0 1249400 -515.15265 -515.15265 -3.7062135 -15.666052 -19.399047 23.946459 -515.15265 0 1249500 -515.15265 -515.15265 2.7126593 5.1595453 2.9702983 0.0081343091 -515.15265 0 1249600 -515.15265 -515.15265 0.079179 -0.42915333 -2.4765546 3.1432449 -515.15265 0 1249700 -515.15265 -515.15265 0.014765309 -0.14827708 0.061748756 0.13082425 -515.15265 0 1249800 -515.15265 -515.15265 0.015264275 -0.12067221 0.10928416 0.057180877 -515.15265 0 1249900 -515.15265 -515.15265 0.027398689 0.0162074 0.039114115 0.026874551 -515.15265 0 1250000 -515.15265 -515.15265 5.4926427e-06 0.00064556657 -0.00063807401 8.9853712e-06 -515.15265 0 1250100 -515.15265 -515.15265 4.7666373e-08 -1.4721755e-07 1.4966166e-07 1.40555e-07 -515.15265 0 1250109 -515.15265 -515.15265 -1.7141925e-09 1.95005e-08 3.5004254e-09 -2.8143503e-08 -515.15265 0 Loop time of 1.00877 on 1 procs for 837 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 = -515.151039023 -515.152654151 -515.152654151 Force two-norm initial, final = 0.59714 3.56812e-11 Force max component initial, final = 0.51424 2.22363e-11 Final line search alpha, max atom move = 1 2.22363e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84638 | 0.84638 | 0.84638 | 0.0 | 83.90 Neigh | 0.050223 | 0.050223 | 0.050223 | 0.0 | 4.98 Comm | 0.029325 | 0.029325 | 0.029325 | 0.0 | 2.91 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.08 Other | | 0.08186 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24855 ave 24855 max 24855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24855 Ave neighs/atom = 214.267 Neighbor list builds = 96 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250109 -515.06542 -515.06542 212.72534 -136.49558 165.99518 608.67642 -515.06542 0 1250200 -515.06673 -515.06673 -32.236184 -35.783546 -46.969264 -13.955742 -515.06673 0 1250300 -515.06675 -515.06675 -0.27714632 -0.74052909 0.2109279 -0.30183778 -515.06675 0 1250400 -515.06675 -515.06675 -0.063025098 -0.29060091 -0.27703129 0.37855691 -515.06675 0 1250500 -515.06675 -515.06675 -0.00085683938 -0.0059672816 -0.0046082955 0.008005059 -515.06675 0 1250600 -515.06675 -515.06675 -1.9046839e-07 4.5885137e-06 -5.4355157e-06 2.7559689e-07 -515.06675 0 1250634 -515.06675 -515.06675 -7.8298971e-08 -1.142731e-09 5.1500909e-08 -2.8525509e-07 -515.06675 0 Loop time of 1.18575 on 1 procs for 525 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.065416737 -515.06675188 -515.06675188 Force two-norm initial, final = 0.529882 2.34171e-10 Force max component initial, final = 0.481045 2.25433e-10 Final line search alpha, max atom move = 1 2.25433e-10 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97936 | 0.97936 | 0.97936 | 0.0 | 82.59 Neigh | 0.051118 | 0.051118 | 0.051118 | 0.0 | 4.31 Comm | 0.027241 | 0.027241 | 0.027241 | 0.0 | 2.30 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.05 Other | | 0.1273 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250634 -515.00306 -515.00306 190.07541 -62.206881 116.3584 516.07472 -515.00306 0 1250700 -515.00392 -515.00392 0.76030531 4.5962029 4.7920269 -7.1073139 -515.00392 0 1250800 -515.00394 -515.00394 -3.1708295 0.12242697 0.020709728 -9.6556253 -515.00394 0 1250900 -515.00394 -515.00394 0.016527901 0.4102619 -0.14981519 -0.21086301 -515.00394 0 1251000 -515.00394 -515.00394 0.015621307 0.011825367 0.013472131 0.021566422 -515.00394 0 1251100 -515.00394 -515.00394 -1.6373444e-05 -4.7695364e-05 1.7281648e-05 -1.8706615e-05 -515.00394 0 1251146 -515.00394 -515.00394 -9.1689092e-08 5.0584577e-09 -2.8433353e-07 4.2077918e-09 -515.00394 0 Loop time of 0.719534 on 1 procs for 512 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.003064573 -515.003944068 -515.003944068 Force two-norm initial, final = 0.435109 5.6307e-10 Force max component initial, final = 0.407949 2.24806e-10 Final line search alpha, max atom move = 1 2.24806e-10 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62166 | 0.62166 | 0.62166 | 0.0 | 86.40 Neigh | 0.026436 | 0.026436 | 0.026436 | 0.0 | 3.67 Comm | 0.018233 | 0.018233 | 0.018233 | 0.0 | 2.53 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.08 Other | | 0.0525 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24837 ave 24837 max 24837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24837 Ave neighs/atom = 214.112 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251146 -514.96663 -514.96663 144.63584 -16.232766 65.298222 384.84208 -514.96663 0 1251200 -514.96702 -514.96702 8.6999402 17.697387 4.9652506 3.4371826 -514.96702 0 1251300 -514.96704 -514.96704 -1.1378679 -2.321869 -0.050651746 -1.0410828 -514.96704 0 1251400 -514.96704 -514.96704 1.3336518 -0.44896603 2.0717976 2.3781238 -514.96704 0 1251500 -514.96704 -514.96704 -0.29209925 -0.27665881 -0.33811429 -0.26152464 -514.96704 0 1251600 -514.96704 -514.96704 0.00016282917 -0.00028249846 0.00046282718 0.00030815878 -514.96704 0 1251700 -514.96704 -514.96704 1.3930756e-06 1.7175399e-06 -8.3610228e-07 3.2977892e-06 -514.96704 0 1251800 -514.96704 -514.96704 1.857075e-09 -1.7030854e-09 1.2060309e-08 -4.7859985e-09 -514.96704 0 1251839 -514.96704 -514.96704 -3.2734173e-08 -4.4878334e-08 -2.7107437e-08 -2.6216746e-08 -514.96704 0 Loop time of 0.93048 on 1 procs for 693 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.966625171 -514.967037505 -514.967037505 Force two-norm initial, final = 0.316275 4.71219e-11 Force max component initial, final = 0.30427 3.54874e-11 Final line search alpha, max atom move = 1 3.54874e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81169 | 0.81169 | 0.81169 | 0.0 | 87.23 Neigh | 0.023248 | 0.023248 | 0.023248 | 0.0 | 2.50 Comm | 0.023783 | 0.023783 | 0.023783 | 0.0 | 2.56 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.07 Other | | 0.07091 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 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 : 1251839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251839 -514.95695 -514.95695 83.03899 8.1325528 14.968943 226.01547 -514.95695 0 1251900 -514.95705 -514.95705 2.0799895 2.7427001 1.317975 2.1792935 -514.95705 0 1252000 -514.95705 -514.95705 -1.652623 -2.4093968 -1.4513462 -1.0971261 -514.95705 0 1252100 -514.95705 -514.95705 0.61851137 0.60717674 0.2660596 0.98229777 -514.95705 0 1252200 -514.95705 -514.95705 -0.18524156 -0.24674697 -0.051705742 -0.25727197 -514.95705 0 1252297 -514.95705 -514.95705 -0.00067206892 0.00381524 -0.0010653615 -0.0047660853 -514.95705 0 Loop time of 0.719758 on 1 procs for 458 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.956954651 -514.957053111 -514.957053111 Force two-norm initial, final = 0.181152 7.17329e-06 Force max component initial, final = 0.178722 3.76872e-06 Final line search alpha, max atom move = 1 3.76872e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63887 | 0.63887 | 0.63887 | 0.0 | 88.76 Neigh | 0.015339 | 0.015339 | 0.015339 | 0.0 | 2.13 Comm | 0.016148 | 0.016148 | 0.016148 | 0.0 | 2.24 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.07 Other | | 0.04882 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24803 ave 24803 max 24803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24803 Ave neighs/atom = 213.819 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 : 1252297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252297 -514.97384 -514.97384 13.030938 22.402952 -33.979895 50.669758 -514.97384 0 1252300 -514.97387 -514.97387 -43.796772 -200.75833 -35.415933 104.78394 -514.97387 0 1252400 -514.97389 -514.97389 -0.84649406 -0.59355476 -1.4981346 -0.4477928 -514.97389 0 1252500 -514.97389 -514.97389 -1.2935472 -1.5420482 -0.97606213 -1.3625313 -514.97389 0 1252600 -514.97389 -514.97389 -0.68842476 -0.6225296 -0.54217355 -0.90057113 -514.97389 0 1252700 -514.97389 -514.97389 0.54180849 0.22724993 0.54668901 0.85148652 -514.97389 0 1252800 -514.97389 -514.97389 -0.033791252 -0.091924577 0.0050282161 -0.014477395 -514.97389 0 1252900 -514.97389 -514.97389 -5.5359829e-05 -6.7860096e-05 -5.8425797e-05 -3.9793594e-05 -514.97389 0 1253000 -514.97389 -514.97389 -2.7325556e-06 -3.506838e-06 -1.7903736e-06 -2.9004553e-06 -514.97389 0 1253070 -514.97389 -514.97389 -2.0556492e-07 -9.5059061e-08 -2.2453517e-07 -2.9710052e-07 -514.97389 0 Loop time of 1.27098 on 1 procs for 773 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.973843609 -514.973890613 -514.973890613 Force two-norm initial, final = 0.0635261 3.1099e-10 Force max component initial, final = 0.0400701 2.34946e-10 Final line search alpha, max atom move = 1 2.34946e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1087 | 1.1087 | 1.1087 | 0.0 | 87.23 Neigh | 0.0039401 | 0.0039401 | 0.0039401 | 0.0 | 0.31 Comm | 0.031552 | 0.031552 | 0.031552 | 0.0 | 2.48 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.0046813 | 0.0046813 | 0.0046813 | 0.0 | 0.37 Other | | 0.1219 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24791 ave 24791 max 24791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24791 Ave neighs/atom = 213.716 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 : 1253070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253070 -515.01632 -515.01632 -55.343556 41.851076 -81.56535 -126.3164 -515.01632 0 1253100 -515.01658 -515.01658 -18.096374 -46.580153 -5.0687596 -2.6402088 -515.01658 0 1253200 -515.01659 -515.01659 -0.16660823 -0.99277393 0.80437654 -0.31142731 -515.01659 0 1253300 -515.01659 -515.01659 0.042446461 0.0059681245 -0.034120562 0.15549182 -515.01659 0 1253399 -515.01659 -515.01659 -0.038286044 -0.011940568 -0.10264436 -0.00027320686 -515.01659 0 Loop time of 0.396039 on 1 procs for 329 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 = -515.016317684 -515.016592154 -515.016592154 Force two-norm initial, final = 0.147203 0.000100771 Force max component initial, final = 0.0998918 8.11668e-05 Final line search alpha, max atom move = 1 8.11668e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34032 | 0.34032 | 0.34032 | 0.0 | 85.93 Neigh | 0.012183 | 0.012183 | 0.012183 | 0.0 | 3.08 Comm | 0.011077 | 0.011077 | 0.011077 | 0.0 | 2.80 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.08 Other | | 0.03208 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 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 : 1253399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253399 -515.08231 -515.08231 -110.83547 81.136679 -127.5794 -286.0637 -515.08231 0 1253400 -515.08232 -515.08232 92.434258 135.02638 73.836037 68.440354 -515.08232 0 1253500 -515.08299 -515.08299 7.1176563 9.0064313 9.2396574 3.1068803 -515.08299 0 1253600 -515.08299 -515.08299 0.48283251 3.7204418 2.296452 -4.5683963 -515.08299 0 1253700 -515.08299 -515.08299 -0.7279578 -0.20695717 1.0189304 -2.9958466 -515.08299 0 1253800 -515.08299 -515.08299 -0.053616942 -0.049614117 0.2764884 -0.38772511 -515.08299 0 1253865 -515.08299 -515.08299 0.0078680949 -0.016597346 0.034155968 0.0060456628 -515.08299 0 Loop time of 0.97955 on 1 procs for 466 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.082305814 -515.082991082 -515.082991082 Force two-norm initial, final = 0.282017 4.15008e-05 Force max component initial, final = 0.226203 2.70056e-05 Final line search alpha, max atom move = 1 2.70056e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81554 | 0.81554 | 0.81554 | 0.0 | 83.26 Neigh | 0.037354 | 0.037354 | 0.037354 | 0.0 | 3.81 Comm | 0.029367 | 0.029367 | 0.029367 | 0.0 | 3.00 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.05 Other | | 0.0967 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253865 -515.16826 -515.16826 -140.71267 157.18514 -169.29032 -410.03282 -515.16826 0 1253900 -515.16929 -515.16929 20.1144 30.172982 -48.402183 78.5724 -515.16929 0 1254000 -515.16937 -515.16937 1.8779727 4.8492939 0.24913461 0.53548971 -515.16937 0 1254100 -515.16937 -515.16937 -0.45378533 -2.2598241 1.6722415 -0.77377333 -515.16937 0 1254200 -515.16937 -515.16937 0.02255258 0.78958169 -0.97303027 0.25110632 -515.16937 0 1254300 -515.16937 -515.16937 -0.0014428017 0.049436887 -0.020290995 -0.033474298 -515.16937 0 1254400 -515.16937 -515.16937 -0.00060254301 0.0098472613 -0.0008446568 -0.010810234 -515.16937 0 1254500 -515.16937 -515.16937 3.836997e-06 1.5275149e-05 -2.037663e-06 -1.7264949e-06 -515.16937 0 1254600 -515.16937 -515.16937 8.700383e-09 -6.3300136e-08 -9.1394493e-07 1.0033462e-06 -515.16937 0 1254658 -515.16937 -515.16937 -3.8822896e-09 2.0223337e-08 -3.9504052e-08 7.6338463e-09 -515.16937 0 Loop time of 0.974608 on 1 procs for 793 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 = -515.168262863 -515.169367295 -515.169367295 Force two-norm initial, final = 0.399944 3.67387e-11 Force max component initial, final = 0.324187 3.12294e-11 Final line search alpha, max atom move = 1 3.12294e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83349 | 0.83349 | 0.83349 | 0.0 | 85.52 Neigh | 0.0351 | 0.0351 | 0.0351 | 0.0 | 3.60 Comm | 0.02758 | 0.02758 | 0.02758 | 0.0 | 2.83 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.07 Other | | 0.07754 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24849 ave 24849 max 24849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24849 Ave neighs/atom = 214.216 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254658 -515.26878 -515.26878 -148.17423 254.04675 -205.40605 -493.16339 -515.26878 0 1254700 -515.27007 -515.27007 -35.645156 -73.610537 -4.0128755 -29.312056 -515.27007 0 1254800 -515.27016 -515.27016 -0.27235522 -0.60197503 -0.29314745 0.078056832 -515.27016 0 1254900 -515.27016 -515.27016 0.77231329 0.55319907 -0.0073566163 1.7710974 -515.27016 0 1255000 -515.27016 -515.27016 0.94083715 0.70967491 1.1148567 0.99797984 -515.27016 0 1255100 -515.27016 -515.27016 0.0036324599 0.099188179 -0.023923041 -0.064367758 -515.27016 0 1255200 -515.27016 -515.27016 -0.0040247801 0.0085471993 -0.00069484332 -0.019926696 -515.27016 0 1255300 -515.27016 -515.27016 -0.0001289364 -0.00068327487 -0.00024031202 0.0005367777 -515.27016 0 1255400 -515.27016 -515.27016 -1.1094571e-07 -8.5831146e-07 -8.4299518e-07 1.3684695e-06 -515.27016 0 1255488 -515.27016 -515.27016 2.3286413e-08 2.4332071e-08 2.9771699e-08 1.5755471e-08 -515.27016 0 Loop time of 2.03416 on 1 procs for 830 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.268776889 -515.270164879 -515.270164879 Force two-norm initial, final = 0.494948 3.9796e-11 Force max component initial, final = 0.389848 2.35321e-11 Final line search alpha, max atom move = 1 2.35321e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7042 | 1.7042 | 1.7042 | 0.0 | 83.78 Neigh | 0.062653 | 0.062653 | 0.062653 | 0.0 | 3.08 Comm | 0.042655 | 0.042655 | 0.042655 | 0.0 | 2.10 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.04 Other | | 0.2236 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24879 ave 24879 max 24879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24879 Ave neighs/atom = 214.474 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255488 -515.37636 -515.37636 -140.1966 346.50938 -233.46794 -533.63124 -515.37636 0 1255500 -515.37753 -515.37753 13.937118 -39.799245 86.564148 -4.9535498 -515.37753 0 1255600 -515.3778 -515.3778 8.5763799 6.2665577 9.1400617 10.32252 -515.3778 0 1255700 -515.37781 -515.37781 1.2246386 2.9173794 -1.8461353 2.6026717 -515.37781 0 1255800 -515.37781 -515.37781 1.146915 3.1976729 -0.23791831 0.48099052 -515.37781 0 1255900 -515.37781 -515.37781 -0.048210712 0.16023404 -0.085719043 -0.21914714 -515.37781 0 1256000 -515.37781 -515.37781 -0.0092433734 -0.012606964 -0.007522136 -0.0076010203 -515.37781 0 1256080 -515.37781 -515.37781 0.00041107643 7.1903775e-05 0.00096344514 0.00019788037 -515.37781 0 Loop time of 1.62742 on 1 procs for 592 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.376355926 -515.37781475 -515.37781475 Force two-norm initial, final = 0.560323 7.81752e-07 Force max component initial, final = 0.421764 7.61421e-07 Final line search alpha, max atom move = 1 7.61421e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2868 | 1.2868 | 1.2868 | 0.0 | 79.07 Neigh | 0.16535 | 0.16535 | 0.16535 | 0.0 | 10.16 Comm | 0.055186 | 0.055186 | 0.055186 | 0.0 | 3.39 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.04 Other | | 0.1193 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 84 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 : 1256080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256080 -515.48173 -515.48173 -118.49868 419.3663 -249.90622 -524.95613 -515.48173 0 1256100 -515.48286 -515.48286 -50.683985 -28.097481 -101.43651 -22.517966 -515.48286 0 1256200 -515.48302 -515.48302 -0.50147617 -0.062764625 -0.86391216 -0.57775171 -515.48302 0 1256300 -515.48302 -515.48302 -0.055283218 -0.35755902 1.3426427 -1.1509333 -515.48302 0 1256400 -515.48302 -515.48302 -0.0019762828 -0.0077161261 -0.0013105518 0.0030978296 -515.48302 0 1256474 -515.48302 -515.48302 -0.00011968325 -0.003208598 0.0032184164 -0.00036886817 -515.48302 0 Loop time of 0.893034 on 1 procs for 394 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.481729345 -515.483020526 -515.483020526 Force two-norm initial, final = 0.586677 3.65002e-06 Force max component initial, final = 0.414839 2.54326e-06 Final line search alpha, max atom move = 1 2.54326e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76873 | 0.76873 | 0.76873 | 0.0 | 86.08 Neigh | 0.0351 | 0.0351 | 0.0351 | 0.0 | 3.93 Comm | 0.01499 | 0.01499 | 0.01499 | 0.0 | 1.68 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.01 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.05 Other | | 0.07372 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 1256474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256474 -515.57452 -515.57452 -86.370969 457.60432 -251.68077 -465.03645 -515.57452 0 1256500 -515.57536 -515.57536 -8.9633318 -17.15384 -12.855746 3.1195913 -515.57536 0 1256600 -515.57546 -515.57546 -0.058914234 -0.53593164 -0.10822199 0.46741093 -515.57546 0 1256700 -515.57546 -515.57546 0.25266851 -0.16043703 0.74735117 0.17109138 -515.57546 0 1256800 -515.57546 -515.57546 0.096806743 -0.066771726 -0.015664976 0.37285693 -515.57546 0 1256900 -515.57546 -515.57546 2.8365341e-05 -0.0016912423 0.0016603049 0.00011603338 -515.57546 0 1257000 -515.57546 -515.57546 1.3992102e-06 -4.2464028e-06 -1.8891157e-06 1.0333149e-05 -515.57546 0 1257056 -515.57546 -515.57546 -6.0843095e-09 2.110754e-08 -2.7992374e-08 -1.1368095e-08 -515.57546 0 Loop time of 0.765397 on 1 procs for 582 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.574523785 -515.575461184 -515.575461184 Force two-norm initial, final = 0.566948 1.55576e-10 Force max component initial, final = 0.367438 3.64027e-11 Final line search alpha, max atom move = 1 3.64027e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65803 | 0.65803 | 0.65803 | 0.0 | 85.97 Neigh | 0.02779 | 0.02779 | 0.02779 | 0.0 | 3.63 Comm | 0.020335 | 0.020335 | 0.020335 | 0.0 | 2.66 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.07 Other | | 0.05854 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24887 ave 24887 max 24887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24887 Ave neighs/atom = 214.543 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257056 -515.6443 -515.6443 -48.486069 449.64055 -237.37957 -357.71919 -515.6443 0 1257100 -515.64479 -515.64479 -3.1827464 -4.1738905 1.230458 -6.6048067 -515.64479 0 1257200 -515.64482 -515.64482 1.3623657 0.89185278 -0.37101836 3.5662626 -515.64482 0 1257300 -515.64482 -515.64482 -0.049527405 -0.02394972 -0.076751512 -0.047880984 -515.64482 0 1257400 -515.64482 -515.64482 -0.0023108602 -0.00159927 -0.0035388619 -0.0017944487 -515.64482 0 1257500 -515.64482 -515.64482 8.2996258e-09 -6.0905876e-07 4.7713304e-09 6.2918631e-07 -515.64482 0 1257594 -515.64482 -515.64482 1.4701905e-09 -1.8832952e-09 6.4835173e-09 -1.8965072e-10 -515.64482 0 Loop time of 0.893839 on 1 procs for 538 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.644302632 -515.6448171 -515.6448171 Force two-norm initial, final = 0.499253 1.06836e-11 Force max component initial, final = 0.355237 5.12265e-12 Final line search alpha, max atom move = 1 5.12265e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77528 | 0.77528 | 0.77528 | 0.0 | 86.74 Neigh | 0.017944 | 0.017944 | 0.017944 | 0.0 | 2.01 Comm | 0.031432 | 0.031432 | 0.031432 | 0.0 | 3.52 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.06 Other | | 0.06856 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24905 ave 24905 max 24905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24905 Ave neighs/atom = 214.698 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 : 1257594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257594 -515.68179 -515.68179 -9.5846972 390.94908 -208.12221 -211.58096 -515.68179 0 1257600 -515.6819 -515.6819 0.05495036 -8.4253364 11.980018 -3.3898307 -515.6819 0 1257700 -515.68196 -515.68196 -2.3582703 -2.3536812 -4.111543 -0.60958679 -515.68196 0 1257800 -515.68196 -515.68196 -3.12865 -2.4316369 -2.7092145 -4.2450987 -515.68196 0 1257900 -515.68196 -515.68196 -0.55791497 -0.53657754 -0.82778497 -0.30938241 -515.68196 0 1258000 -515.68196 -515.68196 -0.059943159 0.062561115 -0.47758156 0.23519097 -515.68196 0 1258051 -515.68196 -515.68196 -0.0013767079 0.0075848214 -0.0031356865 -0.0085792587 -515.68196 0 Loop time of 0.874352 on 1 procs for 457 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.681789471 -515.681958581 -515.681958581 Force two-norm initial, final = 0.390187 2.49959e-05 Force max component initial, final = 0.308848 6.77807e-06 Final line search alpha, max atom move = 1 6.77807e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73083 | 0.73083 | 0.73083 | 0.0 | 83.58 Neigh | 0.029464 | 0.029464 | 0.029464 | 0.0 | 3.37 Comm | 0.015211 | 0.015211 | 0.015211 | 0.0 | 1.74 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.05 Other | | 0.0983 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 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 : 1258051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258051 -515.68008 -515.68008 25.323861 283.52989 -168.84857 -38.709737 -515.68008 0 1258100 -515.68011 -515.68011 0.0074927334 -2.9932061 1.3594488 1.6562355 -515.68011 0 1258200 -515.68011 -515.68011 0.25560404 0.32794623 0.44137748 -0.0025115833 -515.68011 0 1258300 -515.68011 -515.68011 0.025771037 0.033677282 0.025231187 0.018404643 -515.68011 0 1258400 -515.68011 -515.68011 0.0049400927 0.0074708762 -0.018319856 0.025669258 -515.68011 0 1258470 -515.68011 -515.68011 -1.1964512e-06 1.0076959e-05 5.8036228e-05 -7.1702541e-05 -515.68011 0 Loop time of 1.0856 on 1 procs for 419 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.680076692 -515.680114352 -515.680114352 Force two-norm initial, final = 0.263399 9.598e-08 Force max component initial, final = 0.223982 5.66454e-08 Final line search alpha, max atom move = 1 5.66454e-08 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93965 | 0.93965 | 0.93965 | 0.0 | 86.56 Neigh | 0.0029163 | 0.0029163 | 0.0029163 | 0.0 | 0.27 Comm | 0.014911 | 0.014911 | 0.014911 | 0.0 | 1.37 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.04 Other | | 0.1275 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 1258470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258470 -515.63564 -515.63564 53.958684 139.00395 -125.64034 148.51245 -515.63564 0 1258500 -515.63585 -515.63585 19.114959 8.8753457 22.040381 26.429149 -515.63585 0 1258600 -515.63585 -515.63585 -1.2415774 1.9370196 -2.4001576 -3.2615943 -515.63585 0 1258700 -515.63585 -515.63585 -0.085263339 0.0062602935 -0.13476271 -0.1272876 -515.63585 0 1258800 -515.63585 -515.63585 -0.0077755531 0.00462252 -0.02157401 -0.0063751695 -515.63585 0 1258810 -515.63585 -515.63585 -0.0032589403 0.00031862613 -0.0072168523 -0.0028785947 -515.63585 0 Loop time of 0.926704 on 1 procs for 340 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.635641013 -515.635852295 -515.635852295 Force two-norm initial, final = 0.202744 7.21181e-06 Force max component initial, final = 0.117323 5.70181e-06 Final line search alpha, max atom move = 1 5.70181e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8443 | 0.8443 | 0.8443 | 0.0 | 91.11 Neigh | 0.013668 | 0.013668 | 0.013668 | 0.0 | 1.47 Comm | 0.012962 | 0.012962 | 0.012962 | 0.0 | 1.40 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.04 Other | | 0.05528 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24880 ave 24880 max 24880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24880 Ave neighs/atom = 214.483 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 : 1258810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258810 -515.54888 -515.54888 81.050208 -18.180182 -80.092345 341.42315 -515.54888 0 1258900 -515.54961 -515.54961 0.67070554 21.39348 -7.0921959 -12.289168 -515.54961 0 1259000 -515.54961 -515.54961 -0.4788282 -1.2610469 -1.0047873 0.82934962 -515.54961 0 1259100 -515.54961 -515.54961 0.0085358407 0.017133499 -0.083214551 0.091688574 -515.54961 0 1259140 -515.54961 -515.54961 -0.00048255327 -0.069054899 0.027100469 0.04050677 -515.54961 0 Loop time of 0.884394 on 1 procs for 330 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.548883903 -515.549610249 -515.549610249 Force two-norm initial, final = 0.306411 9.36331e-05 Force max component initial, final = 0.269733 5.45622e-05 Final line search alpha, max atom move = 1 5.45622e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77486 | 0.77486 | 0.77486 | 0.0 | 87.61 Neigh | 0.018845 | 0.018845 | 0.018845 | 0.0 | 2.13 Comm | 0.01276 | 0.01276 | 0.01276 | 0.0 | 1.44 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.04 Other | | 0.0775 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24861 ave 24861 max 24861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24861 Ave neighs/atom = 214.319 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 : 1259140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259140 -515.42419 -515.42419 111.25799 -162.08748 -34.351758 530.21321 -515.42419 0 1259200 -515.42567 -515.42567 7.8275237 -13.624009 21.563368 15.543211 -515.42567 0 1259300 -515.42574 -515.42574 6.9606268 6.4925259 3.0536472 11.335708 -515.42574 0 1259400 -515.42575 -515.42575 -1.0867232 -1.2616335 1.9778347 -3.976371 -515.42575 0 1259500 -515.42575 -515.42575 0.25768364 1.0991323 0.54690848 -0.87298984 -515.42575 0 1259600 -515.42575 -515.42575 0.13955359 0.16295049 0.13757798 0.1181323 -515.42575 0 1259700 -515.42575 -515.42575 1.0412089e-05 -0.00013541721 -8.7079357e-06 0.00017536141 -515.42575 0 1259800 -515.42575 -515.42575 -3.2723071e-06 -2.1468e-06 -3.3700457e-06 -4.3000755e-06 -515.42575 0 1259885 -515.42575 -515.42575 2.9674167e-08 2.9355453e-08 3.4753115e-08 2.4913931e-08 -515.42575 0 Loop time of 1.98502 on 1 procs for 745 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.424186708 -515.425746011 -515.425746011 Force two-norm initial, final = 0.475695 5.73496e-11 Force max component initial, final = 0.418917 2.74609e-11 Final line search alpha, max atom move = 1 2.74609e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6907 | 1.6907 | 1.6907 | 0.0 | 85.17 Neigh | 0.10643 | 0.10643 | 0.10643 | 0.0 | 5.36 Comm | 0.059815 | 0.059815 | 0.059815 | 0.0 | 3.01 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.04 Other | | 0.1271 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24849 ave 24849 max 24849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24849 Ave neighs/atom = 214.216 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259885 -515.26948 -515.26948 146.1498 -270.79082 8.0393589 701.20085 -515.26948 0 1259900 -515.27165 -515.27165 -226.75361 -330.87192 -266.40648 -82.982451 -515.27165 0 1260000 -515.27209 -515.27209 0.6231643 3.2765314 -1.7813963 0.37435778 -515.27209 0 1260100 -515.27209 -515.27209 -0.29919954 -1.2904056 0.2323374 0.16046955 -515.27209 0 1260200 -515.27209 -515.27209 -0.063965843 -0.012840161 -0.11449682 -0.064560547 -515.27209 0 1260300 -515.27209 -515.27209 -0.0067657547 0.0077235839 0.025674369 -0.053695217 -515.27209 0 1260400 -515.27209 -515.27209 -5.6986255e-07 4.2967174e-06 3.6703731e-06 -9.6766781e-06 -515.27209 0 1260500 -515.27209 -515.27209 -8.3816063e-09 2.1195544e-08 3.2411565e-09 -4.9581519e-08 -515.27209 0 1260516 -515.27209 -515.27209 5.8385499e-09 8.520868e-09 7.9457598e-09 1.049022e-09 -515.27209 0 Loop time of 1.60471 on 1 procs for 631 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.269477714 -515.272091564 -515.272091564 Force two-norm initial, final = 0.636948 1.11539e-11 Force max component initial, final = 0.554084 6.73563e-12 Final line search alpha, max atom move = 1 6.73563e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2166 | 1.2166 | 1.2166 | 0.0 | 75.82 Neigh | 0.13786 | 0.13786 | 0.13786 | 0.0 | 8.59 Comm | 0.08259 | 0.08259 | 0.08259 | 0.0 | 5.15 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.04 Other | | 0.1668 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24849 ave 24849 max 24849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24849 Ave neighs/atom = 214.216 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260516 -515.09535 -515.09535 187.82952 -326.90581 44.710934 845.68344 -515.09535 0 1260600 -515.09905 -515.09905 -28.689138 -49.32838 -7.3796608 -29.359373 -515.09905 0 1260700 -515.09911 -515.09911 9.1840294 17.325634 10.921073 -0.69461835 -515.09911 0 1260800 -515.09911 -515.09911 0.63384476 -0.31373544 1.1378923 1.0773775 -515.09911 0 1260900 -515.09911 -515.09911 0.17883474 0.16829083 0.089507094 0.27870629 -515.09911 0 1261000 -515.09911 -515.09911 1.0243138e-05 0.006934699 -0.0096656594 0.0027616898 -515.09911 0 1261089 -515.09911 -515.09911 -0.00016206793 -0.0002842177 -0.00028838788 8.6401791e-05 -515.09911 0 Loop time of 1.52812 on 1 procs for 573 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.095354163 -515.099107611 -515.099107611 Force two-norm initial, final = 0.76531 3.2809e-07 Force max component initial, final = 0.668379 2.27965e-07 Final line search alpha, max atom move = 1 2.27965e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2825 | 1.2825 | 1.2825 | 0.0 | 83.93 Neigh | 0.064207 | 0.064207 | 0.064207 | 0.0 | 4.20 Comm | 0.069323 | 0.069323 | 0.069323 | 0.0 | 4.54 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.04 Other | | 0.1114 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24856 ave 24856 max 24856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24856 Ave neighs/atom = 214.276 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261089 -514.91405 -514.91405 240.90722 -316.47272 75.705001 963.48938 -514.91405 0 1261100 -514.91768 -514.91768 54.614443 40.799947 34.182663 88.86072 -514.91768 0 1261200 -514.91889 -514.91889 -7.0544207 -9.9722163 -3.1356196 -8.0554261 -514.91889 0 1261300 -514.91891 -514.91891 0.49420864 -1.3690013 2.3340675 0.51755981 -514.91891 0 1261400 -514.91891 -514.91891 -0.90067629 -1.0633449 -1.2132696 -0.42541438 -514.91891 0 1261499 -514.91891 -514.91891 -0.039002482 -0.088838572 -0.01837182 -0.0097970544 -514.91891 0 Loop time of 1.00378 on 1 procs for 410 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.91405272 -514.918907863 -514.918907863 Force two-norm initial, final = 0.854933 7.50739e-05 Force max component initial, final = 0.761684 7.02692e-05 Final line search alpha, max atom move = 1 7.02692e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82115 | 0.82115 | 0.82115 | 0.0 | 81.81 Neigh | 0.057238 | 0.057238 | 0.057238 | 0.0 | 5.70 Comm | 0.05049 | 0.05049 | 0.05049 | 0.0 | 5.03 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.04 Other | | 0.07441 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24824 ave 24824 max 24824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24824 Ave neighs/atom = 214 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261499 -514.73833 -514.73833 298.79318 -244.79653 98.488559 1042.6875 -514.73833 0 1261500 -514.73851 -514.73851 -287.17307 -354.59032 -264.102 -242.82689 -514.73851 0 1261600 -514.74395 -514.74395 -32.679826 -19.315485 -20.476401 -58.247592 -514.74395 0 1261700 -514.74404 -514.74404 0.59486105 -1.2792944 4.3054775 -1.2415999 -514.74404 0 1261800 -514.74404 -514.74404 -1.5040044 -2.0256066 -0.58097915 -1.9054274 -514.74404 0 1261900 -514.74404 -514.74404 -0.49647249 0.55569616 -1.6738144 -0.37129919 -514.74404 0 1262000 -514.74404 -514.74404 0.00087744918 0.00034925229 7.8185326e-05 0.0022049099 -514.74404 0 1262100 -514.74404 -514.74404 -4.317571e-05 1.0693836e-05 -0.00017936576 3.9144793e-05 -514.74404 0 1262200 -514.74404 -514.74404 -1.5180078e-05 -1.3402549e-05 -1.3793811e-05 -1.8343872e-05 -514.74404 0 1262249 -514.74404 -514.74404 8.833883e-08 -1.4024191e-06 1.4374049e-06 2.3003069e-07 -514.74404 0 Loop time of 1.62711 on 1 procs for 750 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.73832727 -514.744038391 -514.744038391 Force two-norm initial, final = 0.902157 2.06679e-09 Force max component initial, final = 0.824584 1.13715e-09 Final line search alpha, max atom move = 1 1.13715e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3512 | 1.3512 | 1.3512 | 0.0 | 83.04 Neigh | 0.083181 | 0.083181 | 0.083181 | 0.0 | 5.11 Comm | 0.063509 | 0.063509 | 0.063509 | 0.0 | 3.90 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.04 Other | | 0.1284 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24808 ave 24808 max 24808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24808 Ave neighs/atom = 213.862 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262249 -514.57965 -514.57965 340.77879 -142.30084 105.64665 1058.9906 -514.57965 0 1262300 -514.58529 -514.58529 54.292418 85.759599 165.13985 -88.022192 -514.58529 0 1262400 -514.58565 -514.58565 -1.4259284 0.39051311 -4.0809008 -0.58739733 -514.58565 0 1262500 -514.58565 -514.58565 -0.67586334 -1.5670477 -2.4875904 2.027048 -514.58565 0 1262600 -514.58565 -514.58565 0.41168903 0.59955696 0.65536765 -0.019857511 -514.58565 0 1262700 -514.58565 -514.58565 0.040333202 0.31978188 -0.54926814 0.35048586 -514.58565 0 1262800 -514.58565 -514.58565 -0.35804562 -0.31629111 -0.29586895 -0.46197678 -514.58565 0 1262900 -514.58565 -514.58565 0.16973142 0.3647137 -0.37913124 0.5236118 -514.58565 0 1262999 -514.58565 -514.58565 0.058326056 0.065151182 0.056426536 0.053400451 -514.58565 0 Loop time of 1.07089 on 1 procs for 750 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.57964581 -514.585651716 -514.585651716 Force two-norm initial, final = 0.898628 0.000109669 Force max component initial, final = 0.837855 5.1578e-05 Final line search alpha, max atom move = 1 5.1578e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92543 | 0.92543 | 0.92543 | 0.0 | 86.42 Neigh | 0.036266 | 0.036266 | 0.036266 | 0.0 | 3.39 Comm | 0.025509 | 0.025509 | 0.025509 | 0.0 | 2.38 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.07 Other | | 0.08281 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262999 -514.44635 -514.44635 354.7563 -36.626745 97.244445 1003.6512 -514.44635 0 1263000 -514.44649 -514.44649 -258.45631 -339.40358 -293.73111 -142.23423 -514.44649 0 1263100 -514.45185 -514.45185 -4.6907239 -7.6227268 -11.05648 4.6070348 -514.45185 0 1263200 -514.4519 -514.4519 1.8595252 -0.057708222 1.0643499 4.571934 -514.4519 0 1263300 -514.4519 -514.4519 1.1561004 -2.8696629 2.6237996 3.7141646 -514.4519 0 1263400 -514.4519 -514.4519 0.46432606 1.1588255 -0.51351971 0.74767237 -514.4519 0 1263500 -514.4519 -514.4519 0.58490949 1.1426828 0.4334447 0.17860102 -514.4519 0 1263600 -514.4519 -514.4519 0.25296243 0.78397938 0.13459286 -0.15968494 -514.4519 0 1263700 -514.4519 -514.4519 0.37467849 0.59764742 0.17988743 0.34650063 -514.4519 0 1263800 -514.4519 -514.4519 0.0002099613 0.0017042743 0.0029475781 -0.0040219685 -514.4519 0 1263900 -514.4519 -514.4519 2.8411308e-07 4.5985689e-07 -3.5410166e-07 7.4658401e-07 -514.4519 0 1264000 -514.4519 -514.4519 -6.2116402e-09 -2.6666078e-08 4.7114982e-09 3.3196595e-09 -514.4519 0 1264053 -514.4519 -514.4519 -6.551702e-09 -4.0905662e-09 -4.1784103e-09 -1.1386129e-08 -514.4519 0 Loop time of 2.07199 on 1 procs for 1054 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.446347192 -514.451902768 -514.451902768 Force two-norm initial, final = 0.842386 1.55677e-11 Force max component initial, final = 0.794497 9.01362e-12 Final line search alpha, max atom move = 1 9.01362e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7642 | 1.7642 | 1.7642 | 0.0 | 85.15 Neigh | 0.11227 | 0.11227 | 0.11227 | 0.0 | 5.42 Comm | 0.042119 | 0.042119 | 0.042119 | 0.0 | 2.03 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.02 Modify | 0.0015302 | 0.0015302 | 0.0015302 | 0.0 | 0.07 Other | | 0.1515 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24792 ave 24792 max 24792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24792 Ave neighs/atom = 213.724 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264053 -514.34288 -514.34288 335.04063 48.533525 77.485714 879.10266 -514.34288 0 1264100 -514.34698 -514.34698 -16.948448 -48.968425 -14.117175 12.240257 -514.34698 0 1264200 -514.34728 -514.34728 13.259721 7.7790576 30.840661 1.1594431 -514.34728 0 1264300 -514.34728 -514.34728 -3.1328081 -0.25746264 -0.39658894 -8.7443728 -514.34728 0 1264400 -514.34728 -514.34728 -0.34156449 -0.37570572 0.32715594 -0.97614369 -514.34728 0 1264500 -514.34728 -514.34728 -0.0062152082 -0.38193236 0.1298858 0.23340093 -514.34728 0 1264600 -514.34728 -514.34728 0.095350756 0.094075401 0.11804225 0.07393462 -514.34728 0 1264700 -514.34728 -514.34728 -0.0031540674 -0.016164408 0.045852594 -0.039150388 -514.34728 0 1264800 -514.34728 -514.34728 -0.00058973971 0.00014860807 -0.0023530135 0.0004351863 -514.34728 0 1264900 -514.34728 -514.34728 4.102912e-06 -7.3926755e-06 1.3219128e-05 6.4822835e-06 -514.34728 0 1265000 -514.34728 -514.34728 1.6893704e-08 1.7841261e-08 5.2495795e-09 2.7590271e-08 -514.34728 0 1265070 -514.34728 -514.34728 1.2032017e-08 1.9917259e-08 8.5966222e-09 7.5821707e-09 -514.34728 0 Loop time of 1.49435 on 1 procs for 1017 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.342884057 -514.347278279 -514.347278279 Force two-norm initial, final = 0.735769 2.13615e-11 Force max component initial, final = 0.696307 1.5784e-11 Final line search alpha, max atom move = 1 1.5784e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.275 | 1.275 | 1.275 | 0.0 | 85.32 Neigh | 0.063252 | 0.063252 | 0.063252 | 0.0 | 4.23 Comm | 0.035076 | 0.035076 | 0.035076 | 0.0 | 2.35 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.07 Other | | 0.1198 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24784 ave 24784 max 24784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24784 Ave neighs/atom = 213.655 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265070 -514.27019 -514.27019 279.25829 90.545655 53.189134 694.04009 -514.27019 0 1265100 -514.27247 -514.27247 34.029155 -111.50113 202.88416 10.70444 -514.27247 0 1265200 -514.27298 -514.27298 0.9014651 -18.178535 21.816581 -0.93365062 -514.27298 0 1265300 -514.27299 -514.27299 3.4831601 2.3535413 6.7051935 1.3907454 -514.27299 0 1265400 -514.27299 -514.27299 0.19366258 0.33189566 0.12732947 0.12176262 -514.27299 0 1265500 -514.27299 -514.27299 -0.16299154 0.0863117 -0.23513339 -0.34015292 -514.27299 0 1265600 -514.27299 -514.27299 0.00014973139 0.0011750745 0.00056865392 -0.0012945343 -514.27299 0 1265699 -514.27299 -514.27299 -2.2288592e-05 -5.3316261e-05 -1.2970815e-05 -5.7869973e-07 -514.27299 0 Loop time of 1.51908 on 1 procs for 629 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.270190006 -514.272994006 -514.272994006 Force two-norm initial, final = 0.582467 4.36227e-08 Force max component initial, final = 0.550034 4.22712e-08 Final line search alpha, max atom move = 1 4.22712e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2782 | 1.2782 | 1.2782 | 0.0 | 84.14 Neigh | 0.079478 | 0.079478 | 0.079478 | 0.0 | 5.23 Comm | 0.02231 | 0.02231 | 0.02231 | 0.0 | 1.47 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.04 Other | | 0.1384 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24764 ave 24764 max 24764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24764 Ave neighs/atom = 213.483 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265699 -514.2271 -514.2271 195.14034 89.610984 30.639229 465.17079 -514.2271 0 1265700 -514.22713 -514.22713 -104.09464 -129.19223 -155.14984 -27.941837 -514.22713 0 1265800 -514.22836 -514.22836 1.0007078 3.4590785 -8.3057302 7.848775 -514.22836 0 1265900 -514.22837 -514.22837 -4.2239652 -9.02058 -6.9280895 3.2767738 -514.22837 0 1266000 -514.22837 -514.22837 0.15436395 0.31332001 0.8693866 -0.71961476 -514.22837 0 1266100 -514.22837 -514.22837 0.16943508 0.3367139 0.18308398 -0.011492645 -514.22837 0 1266194 -514.22837 -514.22837 -0.00075925684 0.0025158193 -0.0076170976 0.0028235078 -514.22837 0 Loop time of 1.04524 on 1 procs for 495 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.22710249 -514.228367084 -514.228367084 Force two-norm initial, final = 0.392401 1.04294e-05 Force max component initial, final = 0.368829 6.04162e-06 Final line search alpha, max atom move = 1 6.04162e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86845 | 0.86845 | 0.86845 | 0.0 | 83.09 Neigh | 0.068035 | 0.068035 | 0.068035 | 0.0 | 6.51 Comm | 0.018173 | 0.018173 | 0.018173 | 0.0 | 1.74 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.05 Other | | 0.08995 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24747 ave 24747 max 24747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24747 Ave neighs/atom = 213.336 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266194 -514.21196 -514.21196 89.54778 51.552437 8.0888739 209.00203 -514.21196 0 1266200 -514.21207 -514.21207 1.5173544 10.067843 7.7050382 -13.220817 -514.21207 0 1266300 -514.21221 -514.21221 5.452066 3.0981574 2.5474598 10.710581 -514.21221 0 1266400 -514.21221 -514.21221 4.7650399 7.9941893 5.2790625 1.0218678 -514.21221 0 1266500 -514.21221 -514.21221 3.2356069 4.1309857 2.6093729 2.9664622 -514.21221 0 1266600 -514.21221 -514.21221 0.50089469 0.27424796 0.25468348 0.97375262 -514.21221 0 1266700 -514.21221 -514.21221 0.8800019 1.6890566 1.3537891 -0.40283997 -514.21221 0 1266753 -514.21221 -514.21221 -0.10813419 -0.21693185 -0.23862109 0.13115037 -514.21221 0 Loop time of 0.973772 on 1 procs for 559 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.21196371 -514.212214084 -514.212214084 Force two-norm initial, final = 0.177068 0.000296395 Force max component initial, final = 0.165771 0.000189293 Final line search alpha, max atom move = 1 0.000189293 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78106 | 0.78106 | 0.78106 | 0.0 | 80.21 Neigh | 0.065646 | 0.065646 | 0.065646 | 0.0 | 6.74 Comm | 0.019617 | 0.019617 | 0.019617 | 0.0 | 2.01 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.06 Other | | 0.1068 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24739 ave 24739 max 24739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24739 Ave neighs/atom = 213.267 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 : 1266753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266753 -514.22366 -514.22366 -27.69087 -10.197523 -15.694621 -57.180466 -514.22366 0 1266800 -514.22373 -514.22373 1.151019 -10.858301 0.8227115 13.488646 -514.22373 0 1266900 -514.22374 -514.22374 -0.84549785 -2.510269 0.45628862 -0.4825132 -514.22374 0 1267000 -514.22374 -514.22374 0.0030449737 -0.73967954 0.89339905 -0.14458459 -514.22374 0 1267100 -514.22374 -514.22374 0.039719808 0.22385498 -0.13878547 0.034089919 -514.22374 0 1267124 -514.22374 -514.22374 0.037290335 0.038671971 0.04498917 0.028209865 -514.22374 0 Loop time of 0.886528 on 1 procs for 371 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.223661997 -514.223743033 -514.223743033 Force two-norm initial, final = 0.0575625 6.27893e-05 Force max component initial, final = 0.0453597 3.56868e-05 Final line search alpha, max atom move = 1 3.56868e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80074 | 0.80074 | 0.80074 | 0.0 | 90.32 Neigh | 0.023891 | 0.023891 | 0.023891 | 0.0 | 2.69 Comm | 0.021624 | 0.021624 | 0.021624 | 0.0 | 2.44 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.05 Other | | 0.03976 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24526 ave 24526 max 24526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24526 Ave neighs/atom = 211.431 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267124 -514.26222 -514.26222 -139.47388 -65.592412 -37.608546 -315.22067 -514.26222 0 1267200 -514.26296 -514.26296 31.760074 66.754897 44.206964 -15.681639 -514.26296 0 1267300 -514.263 -514.263 -3.2753331 3.4469298 -14.274751 1.0018217 -514.263 0 1267400 -514.26301 -514.26301 -2.9677651 -3.0028007 1.9730475 -7.873542 -514.26301 0 1267500 -514.26301 -514.26301 -2.4248885 -1.9636929 -2.5600728 -2.7508999 -514.26301 0 1267600 -514.26301 -514.26301 -0.11786773 -0.17786291 -0.077633988 -0.098106276 -514.26301 0 1267700 -514.26301 -514.26301 0.00017956857 0.00039745951 0.00095991256 -0.00081866637 -514.26301 0 1267800 -514.26301 -514.26301 -2.9423719e-05 -6.5688963e-05 -0.00060664172 0.00058405953 -514.26301 0 1267900 -514.26301 -514.26301 -1.7267336e-08 -1.7112533e-07 -1.6722411e-07 2.8654743e-07 -514.26301 0 1267966 -514.26301 -514.26301 3.8970436e-08 3.3341557e-09 6.375121e-08 4.9825944e-08 -514.26301 0 Loop time of 1.77179 on 1 procs for 842 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.262220262 -514.263007269 -514.263007269 Force two-norm initial, final = 0.273835 7.0012e-11 Force max component initial, final = 0.250041 5.05566e-11 Final line search alpha, max atom move = 1 5.05566e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4165 | 1.4165 | 1.4165 | 0.0 | 79.95 Neigh | 0.15283 | 0.15283 | 0.15283 | 0.0 | 8.63 Comm | 0.062451 | 0.062451 | 0.062451 | 0.0 | 3.52 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.05 Other | | 0.1389 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24723 ave 24723 max 24723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24723 Ave neighs/atom = 213.129 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267966 -514.32857 -514.32857 -237.14406 -95.657995 -58.250711 -557.52346 -514.32857 0 1268000 -514.33049 -514.33049 39.152944 91.504676 -8.3121924 34.266349 -514.33049 0 1268100 -514.33071 -514.33071 6.6802016 10.518089 3.7892773 5.7332389 -514.33071 0 1268200 -514.33071 -514.33071 13.022461 -2.0704161 15.069895 26.067904 -514.33071 0 1268300 -514.33072 -514.33072 -0.37240145 -0.19436986 -0.68645 -0.2363845 -514.33072 0 1268400 -514.33072 -514.33072 -0.00035797219 0.069535756 -0.011319456 -0.059290216 -514.33072 0 1268500 -514.33072 -514.33072 -0.00039058837 -0.00085897167 -0.0018640687 0.0015512753 -514.33072 0 1268593 -514.33072 -514.33072 -0.00031859163 -0.0003797107 -0.00027851886 -0.00029754534 -514.33072 0 Loop time of 1.47142 on 1 procs for 627 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.328565164 -514.330716532 -514.330716532 Force two-norm initial, final = 0.476981 6.11894e-07 Force max component initial, final = 0.442133 3.01018e-07 Final line search alpha, max atom move = 1 3.01018e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1913 | 1.1913 | 1.1913 | 0.0 | 80.96 Neigh | 0.09293 | 0.09293 | 0.09293 | 0.0 | 6.32 Comm | 0.036157 | 0.036157 | 0.036157 | 0.0 | 2.46 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.04 Other | | 0.1503 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24739 ave 24739 max 24739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24739 Ave neighs/atom = 213.267 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268593 -514.42393 -514.42393 -318.63106 -93.087742 -80.537199 -782.26824 -514.42393 0 1268600 -514.42595 -514.42595 -55.045305 -177.0417 -112.6031 124.50888 -514.42595 0 1268700 -514.42769 -514.42769 41.552961 47.490479 30.59924 46.569164 -514.42769 0 1268800 -514.42778 -514.42778 0.5560923 -0.27924419 0.17734583 1.7701753 -514.42778 0 1268900 -514.42778 -514.42778 -0.25587292 -0.19453492 -0.14756557 -0.42551827 -514.42778 0 1269000 -514.42778 -514.42778 0.015215716 0.062160223 -0.059504798 0.042991724 -514.42778 0 1269100 -514.42778 -514.42778 -1.4941784e-05 -9.1193906e-05 0.00017358395 -0.00012721539 -514.42778 0 1269200 -514.42778 -514.42778 -1.3076187e-05 -2.1329616e-05 -1.6728745e-05 -1.1701992e-06 -514.42778 0 1269277 -514.42778 -514.42778 8.6040985e-07 1.3424825e-06 3.2736655e-07 9.1138048e-07 -514.42778 0 Loop time of 1.37664 on 1 procs for 684 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.423925698 -514.427779703 -514.427779703 Force two-norm initial, final = 0.662224 1.39561e-09 Force max component initial, final = 0.620112 1.06371e-09 Final line search alpha, max atom move = 1 1.06371e-09 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0188 | 1.0188 | 1.0188 | 0.0 | 74.01 Neigh | 0.17421 | 0.17421 | 0.17421 | 0.0 | 12.66 Comm | 0.057005 | 0.057005 | 0.057005 | 0.0 | 4.14 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.05 Other | | 0.1257 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24739 ave 24739 max 24739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24739 Ave neighs/atom = 213.267 Neighbor list builds = 148 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269277 -514.54878 -514.54878 -375.674 -51.620928 -101.45575 -973.94531 -514.54878 0 1269300 -514.55328 -514.55328 42.592439 -125.1293 50.304225 202.60239 -514.55328 0 1269400 -514.55421 -514.55421 29.897069 33.436698 52.151914 4.1025937 -514.55421 0 1269500 -514.55423 -514.55423 -0.48108465 0.42137262 -1.5296698 -0.33495681 -514.55423 0 1269600 -514.55423 -514.55423 -0.12785218 -0.25528111 -0.28053568 0.15226023 -514.55423 0 1269700 -514.55423 -514.55423 -0.015646166 -0.20831336 -0.072116495 0.23349136 -514.55423 0 1269800 -514.55423 -514.55423 0.004696953 0.018244183 -0.0027618263 -0.0013914973 -514.55423 0 1269869 -514.55423 -514.55423 0.0010830796 0.0027316182 -9.394128e-05 0.00061156171 -514.55423 0 Loop time of 0.867263 on 1 procs for 592 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.548779832 -514.554231751 -514.554231751 Force two-norm initial, final = 0.818365 3.98062e-06 Force max component initial, final = 0.771658 2.16306e-06 Final line search alpha, max atom move = 1 2.16306e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72 | 0.72 | 0.72 | 0.0 | 83.02 Neigh | 0.057919 | 0.057919 | 0.057919 | 0.0 | 6.68 Comm | 0.024489 | 0.024489 | 0.024489 | 0.0 | 2.82 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.07 Other | | 0.06411 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24763 ave 24763 max 24763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24763 Ave neighs/atom = 213.474 Neighbor list builds = 113 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269869 -514.70107 -514.70107 -401.62199 22.052029 -114.73397 -1112.184 -514.70107 0 1269900 -514.70634 -514.70634 4.7013781 -50.037194 5.9757674 58.16556 -514.70634 0 1270000 -514.70752 -514.70752 -9.9178245 13.706006 -4.9499332 -38.509546 -514.70752 0 1270100 -514.70756 -514.70756 -1.2359652 -1.4420171 0.25138081 -2.5172593 -514.70756 0 1270200 -514.70756 -514.70756 -1.1916952 -1.3418459 -1.7742938 -0.45894595 -514.70756 0 1270300 -514.70757 -514.70757 -0.35431435 -0.9061725 -1.330126 1.1733555 -514.70757 0 1270400 -514.70757 -514.70757 0.56515909 -0.010872648 0.30069485 1.4056551 -514.70757 0 1270500 -514.70757 -514.70757 0.08631483 0.23558227 0.27126167 -0.24789944 -514.70757 0 1270600 -514.70757 -514.70757 -0.068763485 -0.068164931 -0.041850725 -0.0962748 -514.70757 0 1270700 -514.70757 -514.70757 -0.00014670442 0.00032321289 0.00089208948 -0.0016554156 -514.70757 0 1270800 -514.70757 -514.70757 -3.8215393e-05 -6.5066486e-07 -2.9098044e-05 -8.4897469e-05 -514.70757 0 1270888 -514.70757 -514.70757 -9.3681775e-10 1.4613211e-08 -2.019912e-09 -1.5403753e-08 -514.70757 0 Loop time of 1.33768 on 1 procs for 1019 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.701072225 -514.707565383 -514.707565383 Force two-norm initial, final = 0.931865 8.86629e-11 Force max component initial, final = 0.880678 2.04668e-11 Final line search alpha, max atom move = 1 2.04668e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0925 | 1.0925 | 1.0925 | 0.0 | 81.67 Neigh | 0.090034 | 0.090034 | 0.090034 | 0.0 | 6.73 Comm | 0.037017 | 0.037017 | 0.037017 | 0.0 | 2.77 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.07 Other | | 0.1169 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 118 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270888 -514.87494 -514.87494 -392.51798 116.47505 -114.80633 -1179.2226 -514.87494 0 1270900 -514.87978 -514.87978 -142.85108 -80.894225 -321.56904 -26.089958 -514.87978 0 1271000 -514.88161 -514.88161 5.4134013 11.622776 4.8942398 -0.27681188 -514.88161 0 1271100 -514.88163 -514.88163 0.7910159 2.2786203 0.47256551 -0.37813816 -514.88163 0 1271200 -514.88163 -514.88163 1.4482487 -1.0930902 4.7221294 0.7157069 -514.88163 0 1271300 -514.88163 -514.88163 -1.5366225 -3.3599608 -0.75464572 -0.49526109 -514.88163 0 1271400 -514.88163 -514.88163 -0.17380025 0.15654208 -0.56724671 -0.11069613 -514.88163 0 1271500 -514.88163 -514.88163 -0.21686901 -0.30935962 -0.061492816 -0.2797546 -514.88163 0 1271600 -514.88163 -514.88163 0.080812902 -0.15085616 0.1673145 0.22598037 -514.88163 0 1271700 -514.88163 -514.88163 9.0697847e-06 2.5476852e-05 -8.2427826e-06 9.9752844e-06 -514.88163 0 1271800 -514.88163 -514.88163 2.1339924e-08 -6.393866e-08 -7.5024922e-08 2.0298335e-07 -514.88163 0 1271850 -514.88163 -514.88163 3.7190007e-08 5.7880101e-08 -1.4523363e-08 6.8213282e-08 -514.88163 0 Loop time of 1.34643 on 1 procs for 962 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.874935876 -514.88163326 -514.88163326 Force two-norm initial, final = 0.99073 9.68698e-11 Force max component initial, final = 0.933225 5.39858e-11 Final line search alpha, max atom move = 1 5.39858e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.152 | 1.152 | 1.152 | 0.0 | 85.56 Neigh | 0.054892 | 0.054892 | 0.054892 | 0.0 | 4.08 Comm | 0.034028 | 0.034028 | 0.034028 | 0.0 | 2.53 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.08 Other | | 0.1043 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24791 ave 24791 max 24791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24791 Ave neighs/atom = 213.716 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271850 -515.06057 -515.06057 -352.974 208.49655 -98.903 -1168.5155 -515.06057 0 1271900 -515.06641 -515.06641 -12.69244 -43.431667 -17.38206 22.736407 -515.06641 0 1272000 -515.06666 -515.06666 -3.6514711 1.7039303 -6.7383611 -5.9199825 -515.06666 0 1272100 -515.06666 -515.06666 -0.27034939 -0.08955848 -0.30862036 -0.41286933 -515.06666 0 1272200 -515.06666 -515.06666 0.079192914 0.11304363 0.014721721 0.10981339 -515.06666 0 1272300 -515.06666 -515.06666 1.5180259e-06 4.6811589e-06 4.3427498e-06 -4.4698312e-06 -515.06666 0 1272335 -515.06666 -515.06666 -1.3532541e-05 -1.2349026e-05 -1.8088445e-05 -1.0160153e-05 -515.06666 0 Loop time of 0.711896 on 1 procs for 485 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.060570884 -515.066664434 -515.066664434 Force two-norm initial, final = 0.98998 1.91267e-08 Force max component initial, final = 0.92427 1.43024e-08 Final line search alpha, max atom move = 1 1.43024e-08 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56146 | 0.56146 | 0.56146 | 0.0 | 78.87 Neigh | 0.058236 | 0.058236 | 0.058236 | 0.0 | 8.18 Comm | 0.01879 | 0.01879 | 0.01879 | 0.0 | 2.64 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.07 Other | | 0.07283 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24813 ave 24813 max 24813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24813 Ave neighs/atom = 213.905 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272335 -515.2455 -515.2455 -301.03369 263.49595 -73.182871 -1093.4142 -515.2455 0 1272400 -515.25032 -515.25032 -0.12690622 22.593128 36.730077 -59.703923 -515.25032 0 1272500 -515.25046 -515.25046 -0.45333449 10.60214 2.2672601 -14.229404 -515.25046 0 1272600 -515.25048 -515.25048 1.5289964 0.64457558 3.5948262 0.34758749 -515.25048 0 1272700 -515.25048 -515.25048 0.62275127 0.6346097 0.52704743 0.70659669 -515.25048 0 1272800 -515.25048 -515.25048 0.58744477 0.93206975 0.53861278 0.29165177 -515.25048 0 1272892 -515.25048 -515.25048 0.059296736 0.04389435 0.065295375 0.068700484 -515.25048 0 Loop time of 1.09708 on 1 procs for 557 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.245495532 -515.250483884 -515.250483884 Force two-norm initial, final = 0.935542 8.28854e-05 Force max component initial, final = 0.864493 5.43245e-05 Final line search alpha, max atom move = 1 5.43245e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93511 | 0.93511 | 0.93511 | 0.0 | 85.24 Neigh | 0.067987 | 0.067987 | 0.067987 | 0.0 | 6.20 Comm | 0.03833 | 0.03833 | 0.03833 | 0.0 | 3.49 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.05 Other | | 0.05498 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24862 ave 24862 max 24862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24862 Ave neighs/atom = 214.328 Neighbor list builds = 131 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272892 -515.41665 -515.41665 -250.57036 259.92209 -42.430581 -969.20258 -515.41665 0 1272900 -515.41912 -515.41912 40.767923 147.38031 522.13941 -547.21595 -515.41912 0 1273000 -515.42031 -515.42031 -17.300747 -26.637046 -7.2175459 -18.04765 -515.42031 0 1273100 -515.42033 -515.42033 -2.4888991 -0.35682097 -1.6603277 -5.4495487 -515.42033 0 1273200 -515.42033 -515.42033 -0.13643333 -1.4404112 -0.11865008 1.1497613 -515.42033 0 1273300 -515.42033 -515.42033 -0.26806717 -0.096203191 -0.42387102 -0.2841273 -515.42033 0 1273400 -515.42033 -515.42033 -0.0011056437 -0.001090954 -0.0014907648 -0.00073521216 -515.42033 0 1273500 -515.42033 -515.42033 2.7337117e-06 -0.00011805521 4.514301e-05 8.1113331e-05 -515.42033 0 1273600 -515.42033 -515.42033 2.5031108e-07 -5.7162625e-06 -7.1568251e-06 1.3624021e-05 -515.42033 0 1273668 -515.42033 -515.42033 -2.9512309e-07 -2.0762218e-07 -1.5943975e-07 -5.1830735e-07 -515.42033 0 Loop time of 1.2997 on 1 procs for 776 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.416650253 -515.420330726 -515.420330726 Force two-norm initial, final = 0.83269 4.60207e-10 Force max component initial, final = 0.766027 4.09715e-10 Final line search alpha, max atom move = 1 4.09715e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.096 | 1.096 | 1.096 | 0.0 | 84.33 Neigh | 0.078693 | 0.078693 | 0.078693 | 0.0 | 6.05 Comm | 0.032843 | 0.032843 | 0.032843 | 0.0 | 2.53 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.06 Other | | 0.09121 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24846 ave 24846 max 24846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24846 Ave neighs/atom = 214.19 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273668 -515.56198 -515.56198 -203.38703 198.0046 -4.9403085 -803.2254 -515.56198 0 1273700 -515.56418 -515.56418 -26.208393 1.0780201 -12.319887 -67.383312 -515.56418 0 1273800 -515.56435 -515.56435 -1.2680072 4.20583 1.1788084 -9.1886599 -515.56435 0 1273900 -515.56436 -515.56436 -1.976126 -5.5731494 1.0342891 -1.3895177 -515.56436 0 1274000 -515.56436 -515.56436 0.09972547 1.22854 -2.2006556 1.271292 -515.56436 0 1274100 -515.56436 -515.56436 -0.20199178 -0.16317554 -0.29420386 -0.14859595 -515.56436 0 1274200 -515.56436 -515.56436 -0.00054174632 0.0016986304 -0.0034650678 0.00014119837 -515.56436 0 1274300 -515.56436 -515.56436 -4.1248182e-05 -1.8314539e-05 -3.3075697e-05 -7.2354309e-05 -515.56436 0 1274400 -515.56436 -515.56436 -1.8032424e-07 -9.165914e-07 7.7692592e-08 2.979261e-07 -515.56436 0 1274458 -515.56436 -515.56436 1.971548e-08 1.8006722e-08 1.8686711e-08 2.2453008e-08 -515.56436 0 Loop time of 1.2121 on 1 procs for 790 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.561977863 -515.564356346 -515.564356346 Force two-norm initial, final = 0.685519 2.97953e-11 Force max component initial, final = 0.634682 1.77441e-11 Final line search alpha, max atom move = 1 1.77441e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0532 | 1.0532 | 1.0532 | 0.0 | 86.89 Neigh | 0.045578 | 0.045578 | 0.045578 | 0.0 | 3.76 Comm | 0.029059 | 0.029059 | 0.029059 | 0.0 | 2.40 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.07 Other | | 0.0833 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 88 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274458 -515.67163 -515.67163 -160.12246 86.898996 39.23978 -606.50617 -515.67163 0 1274500 -515.67277 -515.67277 59.21712 116.275 17.138772 44.237583 -515.67277 0 1274600 -515.6729 -515.6729 31.817797 27.777199 37.249336 30.426857 -515.6729 0 1274700 -515.67291 -515.67291 -0.11269358 2.5222934 -1.5104289 -1.3499452 -515.67291 0 1274800 -515.67291 -515.67291 -0.15473604 -0.79427689 -1.2091303 1.539199 -515.67291 0 1274868 -515.67291 -515.67291 -0.014789584 0.039809759 -0.13398395 0.049805435 -515.67291 0 Loop time of 1.07043 on 1 procs for 410 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.671634189 -515.67290672 -515.67290672 Force two-norm initial, final = 0.508608 0.000171788 Force max component initial, final = 0.479152 0.000105836 Final line search alpha, max atom move = 1 0.000105836 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88876 | 0.88876 | 0.88876 | 0.0 | 83.03 Neigh | 0.078053 | 0.078053 | 0.078053 | 0.0 | 7.29 Comm | 0.01687 | 0.01687 | 0.01687 | 0.0 | 1.58 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.04 Other | | 0.08622 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24879 ave 24879 max 24879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24879 Ave neighs/atom = 214.474 Neighbor list builds = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274868 -515.73907 -515.73907 -120.86345 -56.732831 87.638688 -393.49621 -515.73907 0 1274900 -515.73954 -515.73954 -1.581934 0.55578296 1.3486191 -6.6502041 -515.73954 0 1275000 -515.73956 -515.73956 -1.0920822 -0.92849572 -1.6697672 -0.67798356 -515.73956 0 1275100 -515.73957 -515.73957 0.035012492 0.17850392 -1.1058792 1.0324128 -515.73957 0 1275200 -515.73957 -515.73957 -0.047196472 -0.40905785 -0.1786797 0.44614813 -515.73957 0 1275300 -515.73957 -515.73957 -0.002109199 -0.010441386 0.0093037158 -0.0051899267 -515.73957 0 1275400 -515.73957 -515.73957 -1.745183e-05 -0.0002437594 -9.3250971e-05 0.00028465488 -515.73957 0 1275500 -515.73957 -515.73957 -8.0056633e-06 -9.2387976e-06 -5.443902e-06 -9.3342902e-06 -515.73957 0 1275561 -515.73957 -515.73957 -1.6522218e-06 -1.485561e-06 -9.1129714e-07 -2.5598072e-06 -515.73957 0 Loop time of 1.09348 on 1 procs for 693 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.739069928 -515.7395659 -515.7395659 Force two-norm initial, final = 0.335386 2.49951e-09 Force max component initial, final = 0.310829 2.02215e-09 Final line search alpha, max atom move = 1 2.02215e-09 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9483 | 0.9483 | 0.9483 | 0.0 | 86.72 Neigh | 0.033834 | 0.033834 | 0.033834 | 0.0 | 3.09 Comm | 0.023743 | 0.023743 | 0.023743 | 0.0 | 2.17 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.06 Other | | 0.08675 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24898 ave 24898 max 24898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24898 Ave neighs/atom = 214.638 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 : 1275561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275561 -515.76169 -515.76169 -83.605004 -210.20773 137.87756 -178.48484 -515.76169 0 1275600 -515.76178 -515.76178 -17.064039 3.4777084 -41.525202 -13.144623 -515.76178 0 1275700 -515.76179 -515.76179 -1.7421516 3.5197782 -4.9989151 -3.7473178 -515.76179 0 1275800 -515.76179 -515.76179 -0.96033041 -1.0906672 0.56120197 -2.351526 -515.76179 0 1275900 -515.76179 -515.76179 0.56050771 0.13777898 1.7842454 -0.24050128 -515.76179 0 1276000 -515.76179 -515.76179 -0.013208507 -0.015978338 -0.009713064 -0.01393412 -515.76179 0 1276100 -515.76179 -515.76179 -0.00029782408 0.00019704473 -0.00025270257 -0.00083781441 -515.76179 0 1276200 -515.76179 -515.76179 -8.3813908e-06 4.7251052e-05 -2.1610103e-05 -5.0785121e-05 -515.76179 0 1276300 -515.76179 -515.76179 -9.0610051e-09 7.8295601e-09 4.947303e-08 -8.4485605e-08 -515.76179 0 1276400 -515.76179 -515.76179 -1.3430219e-08 -1.5554458e-08 -2.5938094e-08 1.2018937e-09 -515.76179 0 1276423 -515.76179 -515.76179 4.0455785e-09 1.2547889e-08 1.0878559e-09 -1.4990091e-09 -515.76179 0 Loop time of 1.99704 on 1 procs for 862 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.761689955 -515.761788863 -515.761788863 Force two-norm initial, final = 0.24648 1.137e-11 Force max component initial, final = 0.166032 9.91114e-12 Final line search alpha, max atom move = 1 9.91114e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7864 | 1.7864 | 1.7864 | 0.0 | 89.45 Neigh | 0.024491 | 0.024491 | 0.024491 | 0.0 | 1.23 Comm | 0.065973 | 0.065973 | 0.065973 | 0.0 | 3.30 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.04 Other | | 0.1191 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24902 ave 24902 max 24902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24902 Ave neighs/atom = 214.672 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276423 -515.74101 -515.74101 -44.762641 -347.96813 187.02051 26.659704 -515.74101 0 1276500 -515.74107 -515.74107 2.2229141 4.0273224 2.0896814 0.55173852 -515.74107 0 1276600 -515.74107 -515.74107 0.26202551 -0.73907712 1.1198412 0.40531243 -515.74107 0 1276700 -515.74107 -515.74107 0.73306751 0.93419353 0.58167953 0.68332947 -515.74107 0 1276800 -515.74107 -515.74107 -0.027992493 0.020985819 -0.12269666 0.017733363 -515.74107 0 1276900 -515.74107 -515.74107 0.0055558258 0.0090086765 0.0031142182 0.0045445828 -515.74107 0 1276935 -515.74107 -515.74107 -0.015609584 -0.021377512 -0.008360064 -0.017091176 -515.74107 0 Loop time of 0.55357 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 = -515.741007206 -515.741065856 -515.741065856 Force two-norm initial, final = 0.313967 2.60994e-05 Force max component initial, final = 0.274827 1.68864e-05 Final line search alpha, max atom move = 1 1.68864e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4877 | 0.4877 | 0.4877 | 0.0 | 88.10 Neigh | 0.0023079 | 0.0023079 | 0.0023079 | 0.0 | 0.42 Comm | 0.015349 | 0.015349 | 0.015349 | 0.0 | 2.77 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.09 Other | | 0.04762 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24893 ave 24893 max 24893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24893 Ave neighs/atom = 214.595 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 : 1276935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276935 -515.6823 -515.6823 -3.6357959 -450.99129 229.13889 210.94502 -515.6823 0 1277000 -515.68259 -515.68259 -26.355506 -33.13201 -22.971699 -22.962809 -515.68259 0 1277100 -515.68259 -515.68259 0.055804512 -0.29187848 -0.10991028 0.56920229 -515.68259 0 1277200 -515.68259 -515.68259 0.0044152996 0.0041172096 0.022846381 -0.013717692 -515.68259 0 1277300 -515.68259 -515.68259 0.00025041382 0.0017669894 -0.0035715422 0.0025557943 -515.68259 0 1277400 -515.68259 -515.68259 1.5776167e-05 0.00027578646 -0.00015604361 -7.2414353e-05 -515.68259 0 1277482 -515.68259 -515.68259 -3.8645927e-09 2.1277806e-07 8.54695e-08 -3.0984134e-07 -515.68259 0 Loop time of 0.866943 on 1 procs for 547 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.682301798 -515.682593625 -515.682593625 Force two-norm initial, final = 0.439408 4.41723e-10 Force max component initial, final = 0.356187 2.44689e-10 Final line search alpha, max atom move = 1 2.44689e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77277 | 0.77277 | 0.77277 | 0.0 | 89.14 Neigh | 0.016059 | 0.016059 | 0.016059 | 0.0 | 1.85 Comm | 0.019176 | 0.019176 | 0.019176 | 0.0 | 2.21 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.07 Other | | 0.05826 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277482 -515.59379 -515.59379 38.669774 -507.87907 257.57743 366.31096 -515.59379 0 1277500 -515.59439 -515.59439 -20.62716 -30.018836 -19.679987 -12.182656 -515.59439 0 1277600 -515.59447 -515.59447 -9.6882053 -3.9334536 -15.201847 -9.9293159 -515.59447 0 1277700 -515.59447 -515.59447 -0.78809899 -1.7481648 0.33072728 -0.94685945 -515.59447 0 1277800 -515.59447 -515.59447 1.0386868 0.48826353 1.7421032 0.88569369 -515.59447 0 1277900 -515.59447 -515.59447 0.02742384 -0.073780443 0.067653748 0.088398216 -515.59447 0 1277934 -515.59447 -515.59447 0.072946818 0.13699753 0.04062374 0.041219184 -515.59447 0 Loop time of 0.651328 on 1 procs for 452 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.593788879 -515.594467928 -515.594467928 Force two-norm initial, final = 0.547427 0.000122707 Force max component initial, final = 0.401122 0.000108232 Final line search alpha, max atom move = 1 0.000108232 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53911 | 0.53911 | 0.53911 | 0.0 | 82.77 Neigh | 0.017722 | 0.017722 | 0.017722 | 0.0 | 2.72 Comm | 0.01671 | 0.01671 | 0.01671 | 0.0 | 2.57 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.07 Other | | 0.07718 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907 ave 4907 max 4907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24869 ave 24869 max 24869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24869 Ave neighs/atom = 214.388 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 : 1277934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277934 -515.6808 -515.6808 -131.71638 -41.953046 110.608 -463.8041 -515.6808 0 1278000 -515.68154 -515.68154 -9.5284419 4.922839 -19.788855 -13.71931 -515.68154 0 1278100 -515.68157 -515.68157 -1.3997852 -1.6160559 -1.0905874 -1.4927124 -515.68157 0 1278200 -515.68157 -515.68157 -0.61669808 -0.84332696 -1.6693735 0.66260623 -515.68157 0 1278300 -515.68157 -515.68157 0.005662912 0.019471627 0.062658028 -0.065140919 -515.68157 0 1278339 -515.68157 -515.68157 0.026276978 0.019183792 -0.015427853 0.075074994 -515.68157 0 Loop time of 0.754905 on 1 procs for 405 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.680800635 -515.68156846 -515.68156846 Force two-norm initial, final = 0.397776 7.09123e-05 Force max component initial, final = 0.366329 5.93011e-05 Final line search alpha, max atom move = 1 5.93011e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58451 | 0.58451 | 0.58451 | 0.0 | 77.43 Neigh | 0.047607 | 0.047607 | 0.047607 | 0.0 | 6.31 Comm | 0.031434 | 0.031434 | 0.031434 | 0.0 | 4.16 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.06 Other | | 0.09084 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278339 -515.58601 -515.58601 70.848237 -532.94595 320.52393 424.96673 -515.58601 0 1278400 -515.58682 -515.58682 -8.3522316 6.3458004 6.9447216 -38.347217 -515.58682 0 1278500 -515.58684 -515.58684 0.24447319 2.0651431 -1.2588205 -0.072902986 -515.58684 0 1278600 -515.58684 -515.58684 -0.0052468156 0.020321067 0.03236079 -0.068422304 -515.58684 0 1278700 -515.58684 -515.58684 8.0312878e-05 -0.00019467668 0.00065853793 -0.00022292262 -515.58684 0 1278800 -515.58684 -515.58684 -1.3398848e-08 4.2051028e-08 6.6412007e-09 -8.8888772e-08 -515.58684 0 1278810 -515.58684 -515.58684 1.480585e-07 -4.7947169e-08 -5.1928731e-09 4.9731554e-07 -515.58684 0 Loop time of 0.657489 on 1 procs for 471 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.586010835 -515.586837096 -515.586837096 Force two-norm initial, final = 0.608452 4.35402e-10 Force max component initial, final = 0.420898 3.9272e-10 Final line search alpha, max atom move = 1 3.9272e-10 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58303 | 0.58303 | 0.58303 | 0.0 | 88.68 Neigh | 0.014798 | 0.014798 | 0.014798 | 0.0 | 2.25 Comm | 0.015133 | 0.015133 | 0.015133 | 0.0 | 2.30 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.07 Other | | 0.04399 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24873 ave 24873 max 24873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24873 Ave neighs/atom = 214.422 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 : 1278810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278810 -515.47967 -515.47967 115.3214 -486.19406 311.24186 520.91639 -515.47967 0 1278900 -515.4808 -515.4808 0.3806449 1.4547791 0.047957993 -0.36080243 -515.4808 0 1279000 -515.48081 -515.48081 -1.4591546 -0.26819916 -3.221749 -0.88751577 -515.48081 0 1279100 -515.48081 -515.48081 0.041246299 1.4245038 0.45025283 -1.7510177 -515.48081 0 1279200 -515.48081 -515.48081 -0.01771967 -0.032062786 -0.01536839 -0.005727835 -515.48081 0 1279300 -515.48081 -515.48081 -0.0090922068 -0.0092074797 -0.01141312 -0.0066560207 -515.48081 0 1279400 -515.48081 -515.48081 -0.0036774144 -0.0050489357 -0.001491026 -0.0044922814 -515.48081 0 1279500 -515.48081 -515.48081 -0.00016502955 -0.00021516226 -0.00014703858 -0.00013288781 -515.48081 0 1279600 -515.48081 -515.48081 -3.9446875e-08 -3.6695236e-08 -3.718968e-08 -4.4455709e-08 -515.48081 0 1279663 -515.48081 -515.48081 -2.59699e-09 -3.7926579e-09 -4.6522356e-09 6.5392345e-10 -515.48081 0 Loop time of 1.3269 on 1 procs for 853 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.479673884 -515.480809845 -515.480809845 Force two-norm initial, final = 0.631837 7.93458e-12 Force max component initial, final = 0.411426 3.67429e-12 Final line search alpha, max atom move = 1 3.67429e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1865 | 1.1865 | 1.1865 | 0.0 | 89.42 Neigh | 0.01701 | 0.01701 | 0.01701 | 0.0 | 1.28 Comm | 0.042278 | 0.042278 | 0.042278 | 0.0 | 3.19 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.06 Other | | 0.08011 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24861 ave 24861 max 24861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24861 Ave neighs/atom = 214.319 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279663 -515.37264 -515.37264 159.06452 -392.01441 284.83305 584.37493 -515.37264 0 1279700 -515.3739 -515.3739 -118.25753 -50.361372 -171.6196 -132.79162 -515.3739 0 1279800 -515.37397 -515.37397 -2.8418185 -2.5698909 -4.3726224 -1.5829422 -515.37397 0 1279900 -515.37397 -515.37397 0.74435319 1.0584584 2.9509844 -1.7763833 -515.37397 0 1280000 -515.37397 -515.37397 0.17783786 0.19403797 0.850374 -0.5108984 -515.37397 0 1280100 -515.37397 -515.37397 0.0064672131 0.068884193 -0.018567709 -0.030914845 -515.37397 0 1280200 -515.37397 -515.37397 0.00026426977 0.00041204554 0.00032368315 5.7080623e-05 -515.37397 0 1280222 -515.37397 -515.37397 3.6463484e-05 0.0023441015 -0.0010132364 -0.0012214746 -515.37397 0 Loop time of 0.853213 on 1 procs for 559 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.372643612 -515.373969698 -515.373969698 Force two-norm initial, final = 0.619786 2.26919e-06 Force max component initial, final = 0.461596 1.8522e-06 Final line search alpha, max atom move = 1 1.8522e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72285 | 0.72285 | 0.72285 | 0.0 | 84.72 Neigh | 0.023166 | 0.023166 | 0.023166 | 0.0 | 2.72 Comm | 0.037906 | 0.037906 | 0.037906 | 0.0 | 4.44 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.06 Other | | 0.06865 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 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 : 1280222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280222 -515.27436 -515.27436 192.94787 -270.62884 244.17642 605.29604 -515.27436 0 1280300 -515.27569 -515.27569 5.4701107 -4.2652427 18.804322 1.8712529 -515.27569 0 1280400 -515.27569 -515.27569 -0.59007165 -1.9419375 1.6313109 -1.4595884 -515.27569 0 1280500 -515.27569 -515.27569 -0.75635469 -1.0927704 -1.6802814 0.50398773 -515.27569 0 1280600 -515.27569 -515.27569 -0.14180096 -0.16445068 -0.1561313 -0.10482091 -515.27569 0 1280700 -515.27569 -515.27569 -0.086647298 -0.063011212 -0.16170591 -0.035224767 -515.27569 0 1280710 -515.27569 -515.27569 -0.0072747339 -0.01609832 0.033726936 -0.039452817 -515.27569 0 Loop time of 0.943359 on 1 procs for 488 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.274361098 -515.275691863 -515.275691863 Force two-norm initial, final = 0.57847 4.5228e-05 Force max component initial, final = 0.478191 3.11664e-05 Final line search alpha, max atom move = 1 3.11664e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78567 | 0.78567 | 0.78567 | 0.0 | 83.28 Neigh | 0.038178 | 0.038178 | 0.038178 | 0.0 | 4.05 Comm | 0.031966 | 0.031966 | 0.031966 | 0.0 | 3.39 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.06 Other | | 0.08689 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24855 ave 24855 max 24855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24855 Ave neighs/atom = 214.267 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 : 1280710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280710 -515.19229 -515.19229 204.09832 -156.05459 192.8667 575.48284 -515.19229 0 1280800 -515.19341 -515.19341 2.5153346 3.7621295 -1.6123464 5.3962206 -515.19341 0 1280900 -515.19341 -515.19341 -0.12106625 -0.81323689 0.18143522 0.26860292 -515.19341 0 1281000 -515.19341 -515.19341 -0.26143018 0.18242558 -0.51380298 -0.45291314 -515.19341 0 1281100 -515.19341 -515.19341 0.034662931 0.018484363 -0.0297663 0.11527073 -515.19341 0 1281200 -515.19341 -515.19341 2.3543453e-06 -0.00038252635 0.0002751541 0.00011443528 -515.19341 0 1281300 -515.19341 -515.19341 3.3209826e-08 -1.1099065e-06 7.7903284e-07 4.3050312e-07 -515.19341 0 1281400 -515.19341 -515.19341 3.1490211e-08 -3.7742129e-08 -1.0881729e-07 2.4103006e-07 -515.19341 0 1281496 -515.19341 -515.19341 5.9246548e-09 1.2308655e-08 -2.8966945e-10 5.7549789e-09 -515.19341 0 Loop time of 1.19223 on 1 procs for 786 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.192288618 -515.193412527 -515.193412527 Force two-norm initial, final = 0.512869 1.21237e-11 Force max component initial, final = 0.454719 9.72813e-12 Final line search alpha, max atom move = 1 9.72813e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.043 | 1.043 | 1.043 | 0.0 | 87.48 Neigh | 0.024472 | 0.024472 | 0.024472 | 0.0 | 2.05 Comm | 0.026749 | 0.026749 | 0.026749 | 0.0 | 2.24 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.016503 | 0.016503 | 0.016503 | 0.0 | 1.38 Other | | 0.08137 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 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 : 1281496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281496 -515.13164 -515.13164 186.23156 -73.39432 134.90653 497.18248 -515.13164 0 1281500 -515.13181 -515.13181 -321.74794 -461.22051 -664.43903 160.41571 -515.13181 0 1281600 -515.1324 -515.1324 -2.0986375 -33.629838 11.703547 15.630379 -515.1324 0 1281700 -515.1324 -515.1324 -0.17782377 0.58163813 -1.3776338 0.26252436 -515.1324 0 1281800 -515.1324 -515.1324 -0.0062631778 -0.0074252054 -0.0039017993 -0.0074625286 -515.1324 0 1281900 -515.1324 -515.1324 3.8081369e-05 -3.0440674e-05 -3.3711027e-05 0.00017839581 -515.1324 0 1282000 -515.1324 -515.1324 -2.2153125e-09 1.1631367e-08 -6.8263466e-09 -1.1450958e-08 -515.1324 0 1282008 -515.1324 -515.1324 -4.1066265e-09 9.4982638e-09 -3.1646484e-09 -1.8653495e-08 -515.1324 0 Loop time of 1.08968 on 1 procs for 512 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.131637586 -515.132397928 -515.132397928 Force two-norm initial, final = 0.424045 1.75151e-11 Force max component initial, final = 0.392924 1.47415e-11 Final line search alpha, max atom move = 1 1.47415e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8846 | 0.8846 | 0.8846 | 0.0 | 81.18 Neigh | 0.024828 | 0.024828 | 0.024828 | 0.0 | 2.28 Comm | 0.044268 | 0.044268 | 0.044268 | 0.0 | 4.06 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.06 Other | | 0.1352 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24855 ave 24855 max 24855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24855 Ave neighs/atom = 214.267 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 : 1282008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282008 -515.09538 -515.09538 145.10704 -19.912456 74.652762 380.58082 -515.09538 0 1282100 -515.09575 -515.09575 11.612331 35.521126 -10.008891 9.3247567 -515.09575 0 1282200 -515.09575 -515.09575 -0.14362375 0.19322902 -0.47595836 -0.1481419 -515.09575 0 1282300 -515.09575 -515.09575 -0.12080203 -0.11717373 0.20453811 -0.44977049 -515.09575 0 1282400 -515.09575 -515.09575 0.00026087459 0.0085546567 -0.0064874008 -0.0012846321 -515.09575 0 1282500 -515.09575 -515.09575 2.7706013e-05 -2.3924901e-05 0.00012114293 -1.4099986e-05 -515.09575 0 1282553 -515.09575 -515.09575 2.9850239e-08 3.0241844e-05 4.1038082e-06 -3.4256102e-05 -515.09575 0 Loop time of 1.18725 on 1 procs for 545 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.095381896 -515.09575449 -515.09575449 Force two-norm initial, final = 0.313806 3.63952e-08 Force max component initial, final = 0.300825 2.70768e-08 Final line search alpha, max atom move = 1 2.70768e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.992 | 0.992 | 0.992 | 0.0 | 83.55 Neigh | 0.087014 | 0.087014 | 0.087014 | 0.0 | 7.33 Comm | 0.02176 | 0.02176 | 0.02176 | 0.0 | 1.83 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.05 Other | | 0.08573 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24858 ave 24858 max 24858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24858 Ave neighs/atom = 214.293 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282553 -515.08464 -515.08464 84.198421 4.7406222 13.729455 234.12519 -515.08464 0 1282600 -515.08473 -515.08473 2.864832 0.44957523 5.3483237 2.7965971 -515.08473 0 1282700 -515.08474 -515.08474 -0.057010301 -1.3335189 1.0434912 0.11899681 -515.08474 0 1282800 -515.08474 -515.08474 -0.06771567 0.1664843 -0.39088764 0.021256329 -515.08474 0 1282900 -515.08474 -515.08474 0.055823022 -0.35530684 0.27680161 0.2459743 -515.08474 0 1283000 -515.08474 -515.08474 0.0004727709 0.00030378317 -0.00038414954 0.0014986791 -515.08474 0 1283100 -515.08474 -515.08474 -8.3666339e-05 -0.00016399197 -0.0002269071 0.00013990005 -515.08474 0 1283185 -515.08474 -515.08474 2.6612696e-07 -1.9037732e-07 4.2886459e-07 5.5989361e-07 -515.08474 0 Loop time of 0.944772 on 1 procs for 632 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.084638083 -515.084736753 -515.084736753 Force two-norm initial, final = 0.187311 2.71107e-09 Force max component initial, final = 0.185086 6.82772e-10 Final line search alpha, max atom move = 1 6.82772e-10 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82291 | 0.82291 | 0.82291 | 0.0 | 87.10 Neigh | 0.027082 | 0.027082 | 0.027082 | 0.0 | 2.87 Comm | 0.022922 | 0.022922 | 0.022922 | 0.0 | 2.43 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.07 Other | | 0.07102 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 214.207 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 : 1283185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283185 -515.09929 -515.09929 14.678966 19.243625 -45.738587 70.531861 -515.09929 0 1283200 -515.09932 -515.09932 2.0293306 3.4425195 0.98873748 1.6567348 -515.09932 0 1283300 -515.09933 -515.09933 0.93845948 1.8729429 0.60183291 0.34060267 -515.09933 0 1283400 -515.09933 -515.09933 0.56235032 0.6679284 0.78354186 0.23558071 -515.09933 0 1283500 -515.09933 -515.09933 0.84392252 0.85666474 0.099390412 1.5757124 -515.09933 0 1283600 -515.09933 -515.09933 0.095074617 0.26586585 -0.17836777 0.19772577 -515.09933 0 1283700 -515.09933 -515.09933 0.00047966332 -0.0021974923 -0.00015148395 0.0037879663 -515.09933 0 1283800 -515.09933 -515.09933 0.00020049791 0.00026791893 6.2810754e-05 0.00027076406 -515.09933 0 1283831 -515.09933 -515.09933 -8.2193712e-06 -6.0652904e-05 -1.0822673e-05 4.6817463e-05 -515.09933 0 Loop time of 1.74711 on 1 procs for 646 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.099286829 -515.099328108 -515.099328108 Force two-norm initial, final = 0.0767137 6.15355e-08 Force max component initial, final = 0.0557624 4.79522e-08 Final line search alpha, max atom move = 1 4.79522e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5531 | 1.5531 | 1.5531 | 0.0 | 88.90 Neigh | 0.004832 | 0.004832 | 0.004832 | 0.0 | 0.28 Comm | 0.035954 | 0.035954 | 0.035954 | 0.0 | 2.06 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.05 Other | | 0.1521 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24844 ave 24844 max 24844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24844 Ave neighs/atom = 214.172 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283831 -515.13825 -515.13825 -49.026931 47.367275 -102.10767 -92.340402 -515.13825 0 1283900 -515.13846 -515.13846 2.5865559 3.6047752 1.5057565 2.6491361 -515.13846 0 1284000 -515.13847 -515.13847 1.0411706 0.49632212 1.67205 0.95513975 -515.13847 0 1284100 -515.13847 -515.13847 1.6511981 2.9409328 -0.24614645 2.2588079 -515.13847 0 1284200 -515.13847 -515.13847 0.89866194 1.0911858 1.2744039 0.33039619 -515.13847 0 1284300 -515.13847 -515.13847 0.15489825 0.18706918 -0.12509241 0.40271797 -515.13847 0 1284400 -515.13847 -515.13847 0.15496366 -0.14095244 0.36653283 0.2393106 -515.13847 0 1284500 -515.13847 -515.13847 0.073037996 0.16274104 -0.14000564 0.19637858 -515.13847 0 1284600 -515.13847 -515.13847 0.0019629886 0.029083038 -0.00924859 -0.013945482 -515.13847 0 1284700 -515.13847 -515.13847 2.2217908e-05 -2.4153379e-05 9.0570629e-05 2.3647385e-07 -515.13847 0 1284765 -515.13847 -515.13847 -1.6310847e-07 -8.4310613e-07 2.4836962e-07 1.0541108e-07 -515.13847 0 Loop time of 1.40969 on 1 procs for 934 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.13825282 -515.138467438 -515.138467438 Force two-norm initial, final = 0.137052 8.21632e-10 Force max component initial, final = 0.0807264 6.66513e-10 Final line search alpha, max atom move = 1 6.66513e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2276 | 1.2276 | 1.2276 | 0.0 | 87.08 Neigh | 0.0070684 | 0.0070684 | 0.0070684 | 0.0 | 0.50 Comm | 0.048763 | 0.048763 | 0.048763 | 0.0 | 3.46 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.07 Other | | 0.1251 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24832 ave 24832 max 24832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24832 Ave neighs/atom = 214.069 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284765 -515.19922 -515.19922 -98.070536 98.143595 -155.39857 -236.95664 -515.19922 0 1284800 -515.19973 -515.19973 -13.053578 -5.9325568 -40.543834 7.3156578 -515.19973 0 1284900 -515.19975 -515.19975 2.5437085 4.8614496 3.4277113 -0.65803546 -515.19975 0 1285000 -515.19975 -515.19975 -0.1898396 -1.3181121 0.53622693 0.2123664 -515.19975 0 1285100 -515.19975 -515.19975 -0.044440664 -0.01300595 0.15310495 -0.27342099 -515.19975 0 1285200 -515.19975 -515.19975 0.01483369 0.012722604 0.020302238 0.011476228 -515.19975 0 1285300 -515.19975 -515.19975 0.00052199694 0.00043567435 0.00048275235 0.00064756412 -515.19975 0 1285400 -515.19975 -515.19975 4.493266e-05 9.7072657e-05 2.0258755e-05 1.7466568e-05 -515.19975 0 1285500 -515.19975 -515.19975 4.684539e-06 4.3149875e-06 5.1937864e-06 4.5448431e-06 -515.19975 0 1285548 -515.19975 -515.19975 2.709095e-08 -2.7542648e-08 6.7348902e-08 4.1466597e-08 -515.19975 0 Loop time of 1.39045 on 1 procs for 783 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.199216799 -515.199751186 -515.199751186 Force two-norm initial, final = 0.260975 7.14141e-11 Force max component initial, final = 0.187326 5.32388e-11 Final line search alpha, max atom move = 1 5.32388e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2016 | 1.2016 | 1.2016 | 0.0 | 86.42 Neigh | 0.015557 | 0.015557 | 0.015557 | 0.0 | 1.12 Comm | 0.067778 | 0.067778 | 0.067778 | 0.0 | 4.87 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.06 Other | | 0.1044 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24864 ave 24864 max 24864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24864 Ave neighs/atom = 214.345 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 : 1285548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285548 -515.27829 -515.27829 -123.30844 183.07623 -203.91097 -349.09057 -515.27829 0 1285600 -515.27911 -515.27911 -5.09159 -12.942623 -15.198264 12.866117 -515.27911 0 1285700 -515.27914 -515.27914 -0.3608901 0.10432007 0.23827894 -1.4252693 -515.27914 0 1285800 -515.27914 -515.27914 -0.34073614 -0.32153784 -0.24815151 -0.45251906 -515.27914 0 1285900 -515.27914 -515.27914 0.069222868 0.076535512 0.17334114 -0.042208054 -515.27914 0 1286000 -515.27914 -515.27914 -0.0018049983 -0.0016450779 -0.0015801695 -0.0021897475 -515.27914 0 1286100 -515.27914 -515.27914 -6.2222042e-06 -1.0657145e-05 -3.0188613e-06 -4.9906061e-06 -515.27914 0 1286200 -515.27914 -515.27914 -2.7415528e-08 2.6787618e-08 -1.0788894e-07 -1.1452662e-09 -515.27914 0 1286205 -515.27914 -515.27914 -4.6750105e-09 1.9309087e-09 -1.0376484e-08 -5.5794566e-09 -515.27914 0 Loop time of 1.52746 on 1 procs for 657 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.2782852 -515.279144784 -515.279144784 Force two-norm initial, final = 0.375393 2.00006e-11 Force max component initial, final = 0.275943 8.20157e-12 Final line search alpha, max atom move = 1 8.20157e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.31 | 1.31 | 1.31 | 0.0 | 85.76 Neigh | 0.046151 | 0.046151 | 0.046151 | 0.0 | 3.02 Comm | 0.038669 | 0.038669 | 0.038669 | 0.0 | 2.53 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.05 Other | | 0.1318 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4771 ave 4771 max 4771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24887 ave 24887 max 24887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24887 Ave neighs/atom = 214.543 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286205 -515.36976 -515.36976 -128.86808 283.99341 -245.98004 -424.61763 -515.36976 0 1286300 -515.37082 -515.37082 -4.6551371 20.044742 -22.542905 -11.467248 -515.37082 0 1286400 -515.37083 -515.37083 -1.2115831 -2.0051171 -0.40442025 -1.2252119 -515.37083 0 1286500 -515.37083 -515.37083 -0.0073723055 0.6528792 0.23210497 -0.90710108 -515.37083 0 1286600 -515.37083 -515.37083 -0.22441354 -0.21475529 -0.19638855 -0.26209679 -515.37083 0 1286700 -515.37083 -515.37083 -0.012757317 -0.06700527 0.019935791 0.0087975284 -515.37083 0 1286800 -515.37083 -515.37083 3.3065374e-05 6.0136934e-05 -2.9467881e-05 6.8527069e-05 -515.37083 0 1286900 -515.37083 -515.37083 2.5112177e-06 2.7285605e-06 3.1975987e-06 1.607494e-06 -515.37083 0 1287000 -515.37083 -515.37083 -1.6520798e-08 -9.4349699e-09 -1.9655053e-08 -2.0472372e-08 -515.37083 0 1287020 -515.37083 -515.37083 3.195567e-08 2.6630031e-08 3.1297984e-08 3.7938995e-08 -515.37083 0 Loop time of 1.36094 on 1 procs for 815 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.369757118 -515.370832757 -515.370832757 Force two-norm initial, final = 0.471314 5.4937e-11 Force max component initial, final = 0.335598 2.99865e-11 Final line search alpha, max atom move = 1 2.99865e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1837 | 1.1837 | 1.1837 | 0.0 | 86.98 Neigh | 0.026129 | 0.026129 | 0.026129 | 0.0 | 1.92 Comm | 0.026034 | 0.026034 | 0.026034 | 0.0 | 1.91 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.05 Other | | 0.1242 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 1287020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287020 -515.46599 -515.46599 -119.85384 377.135 -278.68592 -458.0106 -515.46599 0 1287100 -515.46709 -515.46709 -0.62375123 -1.9912025 -1.9041413 2.0240901 -515.46709 0 1287200 -515.4671 -515.4671 0.93013622 0.11378619 2.4098271 0.26679541 -515.4671 0 1287300 -515.4671 -515.4671 1.2735358 -0.27694288 0.85849614 3.2390543 -515.4671 0 1287400 -515.4671 -515.4671 -0.46754449 -0.27378399 0.17474387 -1.3035934 -515.4671 0 1287500 -515.4671 -515.4671 0.0007396687 -8.5182402e-05 -0.00091749282 0.0032216813 -515.4671 0 1287600 -515.4671 -515.4671 0.00011536006 -0.00023585242 -7.4763919e-05 0.00065669652 -515.4671 0 1287700 -515.4671 -515.4671 3.391125e-06 2.424349e-06 4.4021561e-06 3.3468698e-06 -515.4671 0 1287800 -515.4671 -515.4671 -8.3528268e-10 2.1597711e-08 -1.2923187e-08 -1.1180372e-08 -515.4671 0 1287831 -515.4671 -515.4671 3.0726321e-09 -3.5313668e-09 5.9228068e-09 6.8264562e-09 -515.4671 0 Loop time of 0.978578 on 1 procs for 811 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 = -515.465988556 -515.467100161 -515.467100161 Force two-norm initial, final = 0.538037 1.53674e-11 Force max component initial, final = 0.361938 5.3949e-12 Final line search alpha, max atom move = 1 5.3949e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8407 | 0.8407 | 0.8407 | 0.0 | 85.91 Neigh | 0.032603 | 0.032603 | 0.032603 | 0.0 | 3.33 Comm | 0.026639 | 0.026639 | 0.026639 | 0.0 | 2.72 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.08 Other | | 0.07771 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287831 -515.5577 -515.5577 -97.559486 447.8442 -298.22319 -442.29946 -515.5577 0 1287900 -515.55863 -515.55863 -1.4577385 -30.173233 -41.339016 67.139033 -515.55863 0 1288000 -515.55865 -515.55865 0.69318414 -2.716998 1.288463 3.5080874 -515.55865 0 1288100 -515.55865 -515.55865 0.93083418 0.75773222 3.6853891 -1.6506188 -515.55865 0 1288200 -515.55865 -515.55865 -0.063712048 0.1277079 -0.35069194 0.031847897 -515.55865 0 1288300 -515.55865 -515.55865 0.0093647946 0.0040355519 -0.0041816535 0.028240486 -515.55865 0 1288400 -515.55865 -515.55865 0.025693325 0.035668101 -0.00098348097 0.042395356 -515.55865 0 1288500 -515.55865 -515.55865 0.0011372919 0.0013932444 0.0014059337 0.00061269747 -515.55865 0 1288507 -515.55865 -515.55865 -0.0017437421 -0.0001046547 -0.002295454 -0.0028311178 -515.55865 0 Loop time of 1.58412 on 1 procs for 676 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.557700945 -515.55865002 -515.55865002 Force two-norm initial, final = 0.565757 2.98434e-06 Force max component initial, final = 0.353856 2.23715e-06 Final line search alpha, max atom move = 1 2.23715e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3524 | 1.3524 | 1.3524 | 0.0 | 85.37 Neigh | 0.054466 | 0.054466 | 0.054466 | 0.0 | 3.44 Comm | 0.0398 | 0.0398 | 0.0398 | 0.0 | 2.51 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.016851 | 0.016851 | 0.016851 | 0.0 | 1.06 Other | | 0.1204 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24916 ave 24916 max 24916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24916 Ave neighs/atom = 214.793 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 : 1288507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288507 -515.6347 -515.6347 -65.403978 481.70729 -301.55422 -376.365 -515.6347 0 1288600 -515.63534 -515.63534 -6.3261983 0.54218965 -14.296918 -5.2238662 -515.63534 0 1288700 -515.63535 -515.63535 -3.862697 -0.80763461 5.7308016 -16.511258 -515.63535 0 1288800 -515.63535 -515.63535 -0.46866128 -1.2406024 1.2591033 -1.4244847 -515.63535 0 1288900 -515.63535 -515.63535 0.0020348746 0.028834914 0.0031155087 -0.025845799 -515.63535 0 1288958 -515.63535 -515.63535 -0.11386076 -0.31121189 0.0088933208 -0.039263717 -515.63535 0 Loop time of 0.57418 on 1 procs for 451 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 = -515.634703438 -515.635346735 -515.635346735 Force two-norm initial, final = 0.548418 0.000248807 Force max component initial, final = 0.38057 0.000245791 Final line search alpha, max atom move = 1 0.000245791 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48137 | 0.48137 | 0.48137 | 0.0 | 83.84 Neigh | 0.030753 | 0.030753 | 0.030753 | 0.0 | 5.36 Comm | 0.016106 | 0.016106 | 0.016106 | 0.0 | 2.81 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.08 Other | | 0.04543 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288958 -515.68694 -515.68694 -27.954618 467.94332 -287.07696 -264.73021 -515.68694 0 1289000 -515.68724 -515.68724 -7.2439252 -6.9862293 -2.8398744 -11.905672 -515.68724 0 1289100 -515.68725 -515.68725 -1.4140512 -2.5400432 -1.7121951 0.010084902 -515.68725 0 1289200 -515.68725 -515.68725 -2.2263656 -4.5561813 -0.22837218 -1.8945434 -515.68725 0 1289300 -515.68725 -515.68725 -2.3726908 -1.9850571 -2.255474 -2.8775412 -515.68725 0 1289400 -515.68725 -515.68725 -0.11304573 -0.20655072 0.44178538 -0.57437185 -515.68725 0 1289500 -515.68725 -515.68725 0.00028566456 -0.0001478294 0.0026038278 -0.0015990047 -515.68725 0 1289600 -515.68725 -515.68725 -7.6907088e-05 -9.7578867e-05 0.00048784386 -0.00062098626 -515.68725 0 1289675 -515.68725 -515.68725 3.0374454e-05 3.0838729e-05 3.0602736e-05 2.9681896e-05 -515.68725 0 Loop time of 0.955563 on 1 procs for 717 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.686943385 -515.687250811 -515.687250811 Force two-norm initial, final = 0.485831 4.96718e-08 Force max component initial, final = 0.369667 2.43553e-08 Final line search alpha, max atom move = 1 2.43553e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84008 | 0.84008 | 0.84008 | 0.0 | 87.91 Neigh | 0.018548 | 0.018548 | 0.018548 | 0.0 | 1.94 Comm | 0.025292 | 0.025292 | 0.025292 | 0.0 | 2.65 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.07 Other | | 0.07085 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24914 ave 24914 max 24914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24914 Ave neighs/atom = 214.776 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 : 1289675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289675 -515.7057 -515.7057 11.109965 404.44661 -255.10875 -116.00797 -515.7057 0 1289700 -515.70578 -515.70578 25.828433 14.814887 47.877795 14.792617 -515.70578 0 1289800 -515.70578 -515.70578 1.8190165 1.7189417 1.8448629 1.8932449 -515.70578 0 1289900 -515.70578 -515.70578 0.69315997 -0.25295688 1.1423635 1.1900733 -515.70578 0 1290000 -515.70578 -515.70578 0.18839273 0.14648373 0.28746464 0.13122983 -515.70578 0 1290100 -515.70578 -515.70578 -0.00314755 -0.0042236443 -0.00037825638 -0.0048407494 -515.70578 0 1290200 -515.70578 -515.70578 -0.00013670089 -0.00026534956 -0.00018840503 4.3651928e-05 -515.70578 0 1290296 -515.70578 -515.70578 -3.5312556e-06 -2.2455816e-05 -1.0032299e-05 2.1894347e-05 -515.70578 0 Loop time of 0.736761 on 1 procs for 621 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.705702407 -515.705782987 -515.705782987 Force two-norm initial, final = 0.389267 2.6728e-08 Force max component initial, final = 0.319492 1.77354e-08 Final line search alpha, max atom move = 1 1.77354e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64407 | 0.64407 | 0.64407 | 0.0 | 87.42 Neigh | 0.013955 | 0.013955 | 0.013955 | 0.0 | 1.89 Comm | 0.019244 | 0.019244 | 0.019244 | 0.0 | 2.61 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.08 Other | | 0.05876 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24902 ave 24902 max 24902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24902 Ave neighs/atom = 214.672 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 : 1290296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290296 -515.68474 -515.68474 48.215955 295.3878 -208.94971 58.209772 -515.68474 0 1290300 -515.68481 -515.68481 -92.459303 -35.486883 -125.10474 -116.78628 -515.68481 0 1290400 -515.68483 -515.68483 -0.56795134 0.24848741 -1.3001632 -0.65217823 -515.68483 0 1290500 -515.68483 -515.68483 0.14744901 0.030961574 0.010611278 0.40077417 -515.68483 0 1290600 -515.68483 -515.68483 0.012860262 -0.036920009 -0.017060302 0.092561096 -515.68483 0 1290692 -515.68483 -515.68483 -1.2337037e-05 1.1844152e-05 -0.00010310166 5.42464e-05 -515.68483 0 Loop time of 0.505892 on 1 procs for 396 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.684738945 -515.684829723 -515.684829723 Force two-norm initial, final = 0.292889 1.34687e-06 Force max component initial, final = 0.23334 2.85956e-07 Final line search alpha, max atom move = 1 2.85956e-07 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43552 | 0.43552 | 0.43552 | 0.0 | 86.09 Neigh | 0.0036757 | 0.0036757 | 0.0036757 | 0.0 | 0.73 Comm | 0.011834 | 0.011834 | 0.011834 | 0.0 | 2.34 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.08 Other | | 0.0544 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24893 ave 24893 max 24893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24893 Ave neighs/atom = 214.595 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 : 1290692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290692 -515.62123 -515.62123 80.122945 152.11358 -156.774 245.02925 -515.62123 0 1290700 -515.62155 -515.62155 105.41785 -11.766504 229.42389 98.596153 -515.62155 0 1290800 -515.62165 -515.62165 0.94477306 0.66333276 0.11727122 2.0537152 -515.62165 0 1290900 -515.62165 -515.62165 1.5869926 1.2443124 2.3813319 1.1353334 -515.62165 0 1291000 -515.62165 -515.62165 -0.064660088 -0.37976892 -0.18769184 0.3734805 -515.62165 0 1291100 -515.62165 -515.62165 -0.035034973 -0.0980952 0.16972797 -0.17673769 -515.62165 0 1291200 -515.62165 -515.62165 -0.0004823071 -0.0031598322 0.0037248239 -0.002011913 -515.62165 0 1291300 -515.62165 -515.62165 -4.5121843e-06 3.9244655e-05 -4.2365203e-05 -1.0416005e-05 -515.62165 0 1291308 -515.62165 -515.62165 -1.3979479e-05 -6.6255149e-06 -1.2085715e-05 -2.3227208e-05 -515.62165 0 Loop time of 0.911091 on 1 procs for 616 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.621229985 -515.621652275 -515.621652275 Force two-norm initial, final = 0.278243 2.16469e-08 Force max component initial, final = 0.193567 1.83484e-08 Final line search alpha, max atom move = 1 1.83484e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79702 | 0.79702 | 0.79702 | 0.0 | 87.48 Neigh | 0.023686 | 0.023686 | 0.023686 | 0.0 | 2.60 Comm | 0.020232 | 0.020232 | 0.020232 | 0.0 | 2.22 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.07 Other | | 0.06939 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 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 : 1291308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291308 -515.51631 -515.51631 109.73403 -2.9817479 -102.94452 435.12836 -515.51631 0 1291400 -515.51741 -515.51741 -12.995317 -16.455506 -21.901628 -0.62881748 -515.51741 0 1291500 -515.51742 -515.51742 1.0978572 4.0685855 -1.0729084 0.29789452 -515.51742 0 1291600 -515.51742 -515.51742 1.3979818 1.4638643 2.2157122 0.51436907 -515.51742 0 1291700 -515.51742 -515.51742 0.02958808 -0.28651723 -0.10649486 0.48177634 -515.51742 0 1291800 -515.51742 -515.51742 -0.0040726822 -0.19430025 0.37080113 -0.18871892 -515.51742 0 1291841 -515.51742 -515.51742 -0.017281368 -0.015132426 -0.023843982 -0.012867695 -515.51742 0 Loop time of 0.757751 on 1 procs for 533 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.51631394 -515.51741643 -515.51741643 Force two-norm initial, final = 0.386862 2.76339e-05 Force max component initial, final = 0.343764 1.88399e-05 Final line search alpha, max atom move = 1 1.88399e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64793 | 0.64793 | 0.64793 | 0.0 | 85.51 Neigh | 0.029688 | 0.029688 | 0.029688 | 0.0 | 3.92 Comm | 0.017847 | 0.017847 | 0.017847 | 0.0 | 2.36 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.07 Other | | 0.06169 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24869 ave 24869 max 24869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24869 Ave neighs/atom = 214.388 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 : 1291841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291841 -515.37511 -515.37511 142.7751 -142.87658 -49.684498 620.88638 -515.37511 0 1291900 -515.37718 -515.37718 6.8084877 1.7434686 8.4181146 10.26388 -515.37718 0 1292000 -515.37721 -515.37721 -0.4219795 -0.89898565 -2.1427414 1.7757886 -515.37721 0 1292100 -515.37721 -515.37721 0.015733947 -0.59306072 -0.17698452 0.81724708 -515.37721 0 1292200 -515.37721 -515.37721 0.00041967833 0.45354727 -0.48282766 0.03053943 -515.37721 0 1292300 -515.37721 -515.37721 0.0025786153 -0.00076858829 0.0062840608 0.0022203733 -515.37721 0 1292400 -515.37721 -515.37721 1.6331049e-05 1.1058398e-05 -4.7583531e-05 8.5518279e-05 -515.37721 0 1292486 -515.37721 -515.37721 1.0257446e-07 -5.1131713e-07 -5.0752039e-07 1.3265609e-06 -515.37721 0 Loop time of 0.891796 on 1 procs for 645 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.375109065 -515.377212493 -515.377212493 Force two-norm initial, final = 0.54715 1.2005e-09 Force max component initial, final = 0.490574 1.04803e-09 Final line search alpha, max atom move = 1 1.04803e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76682 | 0.76682 | 0.76682 | 0.0 | 85.99 Neigh | 0.031859 | 0.031859 | 0.031859 | 0.0 | 3.57 Comm | 0.022189 | 0.022189 | 0.022189 | 0.0 | 2.49 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.07 Other | | 0.07021 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24861 ave 24861 max 24861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24861 Ave neighs/atom = 214.319 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292486 -515.20624 -515.20624 181.1926 -245.60819 -0.56755372 789.75356 -515.20624 0 1292500 -515.20905 -515.20905 -68.087117 -42.551002 -73.947071 -87.763278 -515.20905 0 1292600 -515.20956 -515.20956 -1.5467742 -2.2304591 -0.56375726 -1.8461063 -515.20956 0 1292700 -515.20957 -515.20957 -0.48287223 -0.61311651 -1.2378718 0.40237165 -515.20957 0 1292800 -515.20957 -515.20957 0.16423609 0.51647962 0.47450226 -0.49827361 -515.20957 0 1292900 -515.20957 -515.20957 -0.0027547209 0.0011537711 -0.0040896371 -0.0053282969 -515.20957 0 1292947 -515.20957 -515.20957 0.0007824558 0.020071496 0.0048299553 -0.022554084 -515.20957 0 Loop time of 0.687055 on 1 procs for 461 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.206244775 -515.209567084 -515.209567084 Force two-norm initial, final = 0.702067 2.44609e-05 Force max component initial, final = 0.624102 1.78213e-05 Final line search alpha, max atom move = 1 1.78213e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59817 | 0.59817 | 0.59817 | 0.0 | 87.06 Neigh | 0.026344 | 0.026344 | 0.026344 | 0.0 | 3.83 Comm | 0.01626 | 0.01626 | 0.01626 | 0.0 | 2.37 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.06 Other | | 0.04572 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24857 ave 24857 max 24857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24857 Ave neighs/atom = 214.284 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292947 -515.02092 -515.02092 226.07286 -294.67646 41.168126 931.72692 -515.02092 0 1293000 -515.02541 -515.02541 10.69099 13.211857 0.079624174 18.781488 -515.02541 0 1293100 -515.02552 -515.02552 -9.2623729 -2.5350974 -5.4831019 -19.768919 -515.02552 0 1293200 -515.02553 -515.02553 0.68763651 0.6922559 0.091517527 1.2791361 -515.02553 0 1293300 -515.02553 -515.02553 0.011577479 -0.17950215 0.10489555 0.10933904 -515.02553 0 1293400 -515.02553 -515.02553 5.3499738e-05 0.00016206547 -1.9305556e-05 1.77393e-05 -515.02553 0 1293500 -515.02553 -515.02553 2.2713242e-07 8.637211e-07 4.8715925e-07 -6.6948308e-07 -515.02553 0 1293591 -515.02553 -515.02553 -5.0971767e-09 -1.4459673e-08 -1.1854223e-08 1.1022366e-08 -515.02553 0 Loop time of 0.912703 on 1 procs for 644 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.020916536 -515.025527273 -515.025527273 Force two-norm initial, final = 0.826158 3.47184e-11 Force max component initial, final = 0.736467 1.14353e-11 Final line search alpha, max atom move = 1 1.14353e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76576 | 0.76576 | 0.76576 | 0.0 | 83.90 Neigh | 0.036214 | 0.036214 | 0.036214 | 0.0 | 3.97 Comm | 0.02261 | 0.02261 | 0.02261 | 0.0 | 2.48 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.07 Other | | 0.08735 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24816 ave 24816 max 24816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24816 Ave neighs/atom = 213.931 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293591 -514.83177 -514.83177 280.68953 -278.0252 75.015543 1045.0782 -514.83177 0 1293600 -514.83603 -514.83603 -204.57969 -456.36326 -88.864612 -68.511187 -514.83603 0 1293700 -514.83759 -514.83759 0.90450038 -8.9695645 10.829625 0.85344017 -514.83759 0 1293800 -514.8376 -514.8376 0.94562231 3.9976608 -1.4126312 0.25183734 -514.8376 0 1293900 -514.8376 -514.8376 0.034255043 0.17239408 -0.65871864 0.5890897 -514.8376 0 1294000 -514.8376 -514.8376 -0.0043339711 0.030850623 0.013694588 -0.057547124 -514.8376 0 1294100 -514.8376 -514.8376 0.0014554367 0.0011498164 -0.0055751625 0.0087916561 -514.8376 0 1294200 -514.8376 -514.8376 6.3575921e-05 0.00017060056 8.3833322e-05 -6.3706122e-05 -514.8376 0 1294300 -514.8376 -514.8376 3.1134033e-08 -5.0231532e-07 7.6191843e-07 -1.6620101e-07 -514.8376 0 1294400 -514.8376 -514.8376 1.128208e-08 1.6092145e-08 1.4854124e-08 2.8999706e-09 -514.8376 0 1294467 -514.8376 -514.8376 1.4569442e-08 -4.3028503e-09 -2.4273409e-09 5.0438516e-08 -514.8376 0 Loop time of 1.06775 on 1 procs for 876 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 = -514.831773011 -514.837601019 -514.837601019 Force two-norm initial, final = 0.912584 4.02045e-11 Force max component initial, final = 0.826324 3.98776e-11 Final line search alpha, max atom move = 1 3.98776e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91306 | 0.91306 | 0.91306 | 0.0 | 85.51 Neigh | 0.039876 | 0.039876 | 0.039876 | 0.0 | 3.73 Comm | 0.029477 | 0.029477 | 0.029477 | 0.0 | 2.76 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.07 Other | | 0.08429 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24812 ave 24812 max 24812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24812 Ave neighs/atom = 213.897 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294467 -514.65169 -514.65169 338.17144 -200.99506 100.49664 1115.0127 -514.65169 0 1294500 -514.65793 -514.65793 -285.73232 -340.18132 -311.19016 -205.82548 -514.65793 0 1294600 -514.6584 -514.6584 14.644734 -23.653818 28.22839 39.35963 -514.6584 0 1294700 -514.65842 -514.65842 -6.5688198 -3.880773 -20.45303 4.6273434 -514.65842 0 1294800 -514.65843 -514.65843 1.4546927 2.2114729 1.7661192 0.38648606 -514.65843 0 1294900 -514.65843 -514.65843 -0.017088702 -0.030903069 -0.023647474 0.003284436 -514.65843 0 1295000 -514.65843 -514.65843 -2.5640002e-06 -1.3347044e-05 -8.8721883e-06 1.4527231e-05 -514.65843 0 1295100 -514.65843 -514.65843 -1.6820272e-07 -5.4766433e-07 5.7007143e-07 -5.2701525e-07 -514.65843 0 1295112 -514.65843 -514.65843 -1.2722595e-09 -1.6705463e-08 1.3340624e-08 -4.5193953e-10 -514.65843 0 Loop time of 1.23879 on 1 procs for 645 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.651692552 -514.658425435 -514.658425435 Force two-norm initial, final = 0.954929 1.10314e-10 Force max component initial, final = 0.881988 2.37938e-11 Final line search alpha, max atom move = 1 2.37938e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0142 | 1.0142 | 1.0142 | 0.0 | 81.87 Neigh | 0.077681 | 0.077681 | 0.077681 | 0.0 | 6.27 Comm | 0.03741 | 0.03741 | 0.03741 | 0.0 | 3.02 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.06 Other | | 0.1087 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24792 ave 24792 max 24792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24792 Ave neighs/atom = 213.724 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295112 -514.49191 -514.49191 377.5753 -95.1406 110.27626 1117.5902 -514.49191 0 1295200 -514.4988 -514.4988 2.5841312 4.4001924 0.70746464 2.6447365 -514.4988 0 1295300 -514.49888 -514.49888 0.31341247 1.0493256 -0.24697234 0.13788415 -514.49888 0 1295400 -514.49888 -514.49888 -0.053750165 -0.4569088 -0.066586196 0.3622445 -514.49888 0 1295500 -514.49888 -514.49888 0.062188769 1.0983434 -0.5931318 -0.31864526 -514.49888 0 1295565 -514.49888 -514.49888 -0.015452161 0.064943871 -0.064420608 -0.046879745 -514.49888 0 Loop time of 0.80966 on 1 procs for 453 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.491913487 -514.498883851 -514.498883851 Force two-norm initial, final = 0.943825 8.15992e-05 Force max component initial, final = 0.884493 5.14331e-05 Final line search alpha, max atom move = 1 5.14331e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6988 | 0.6988 | 0.6988 | 0.0 | 86.31 Neigh | 0.037857 | 0.037857 | 0.037857 | 0.0 | 4.68 Comm | 0.018612 | 0.018612 | 0.018612 | 0.0 | 2.30 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.06 Other | | 0.0538 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24784 ave 24784 max 24784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24784 Ave neighs/atom = 213.655 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295565 -514.36011 -514.36011 385.80075 9.5794995 102.50195 1045.3208 -514.36011 0 1295600 -514.36572 -514.36572 85.321303 219.25191 -29.09269 65.804692 -514.36572 0 1295700 -514.36642 -514.36642 -11.643325 -25.782666 -19.180916 10.033609 -514.36642 0 1295800 -514.36645 -514.36645 -3.9297149 -4.9014405 -12.957576 6.0698722 -514.36645 0 1295900 -514.36645 -514.36645 1.6925856 2.6370649 2.7111462 -0.27045424 -514.36645 0 1296000 -514.36645 -514.36645 -0.018607151 0.089793377 -0.30131949 0.15570466 -514.36645 0 1296100 -514.36645 -514.36645 -0.0059310801 -0.010702135 -0.0010120951 -0.0060790107 -514.36645 0 1296171 -514.36645 -514.36645 -0.0030006061 -0.0069903605 -0.0014404436 -0.00057101409 -514.36645 0 Loop time of 0.971514 on 1 procs for 606 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.360109482 -514.366452578 -514.366452578 Force two-norm initial, final = 0.877306 5.79084e-06 Force max component initial, final = 0.827806 5.53936e-06 Final line search alpha, max atom move = 1 5.53936e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79305 | 0.79305 | 0.79305 | 0.0 | 81.63 Neigh | 0.083766 | 0.083766 | 0.083766 | 0.0 | 8.62 Comm | 0.026129 | 0.026129 | 0.026129 | 0.0 | 2.69 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.06 Other | | 0.06784 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24780 ave 24780 max 24780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24780 Ave neighs/atom = 213.621 Neighbor list builds = 139 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296171 -514.2597 -514.2597 358.31422 90.157581 82.032976 902.75211 -514.2597 0 1296200 -514.26408 -514.26408 -15.808219 -13.215022 -51.903579 17.693944 -514.26408 0 1296300 -514.26462 -514.26462 0.68612613 5.5028053 0.28396981 -3.7283967 -514.26462 0 1296400 -514.26462 -514.26462 -1.6796019 -2.5401901 0.59849722 -3.0971127 -514.26462 0 1296500 -514.26462 -514.26462 -0.28060469 0.012449702 -0.69830103 -0.15596274 -514.26462 0 1296600 -514.26462 -514.26462 -0.072736197 -0.10178022 -0.044583231 -0.07184514 -514.26462 0 1296700 -514.26462 -514.26462 0.0012181088 0.00055015406 0.0014329491 0.0016712233 -514.26462 0 1296800 -514.26462 -514.26462 -1.1996051e-05 -1.1278909e-05 -1.1507524e-05 -1.3201721e-05 -514.26462 0 1296900 -514.26462 -514.26462 -8.2946524e-08 -6.8531202e-08 -1.0084534e-07 -7.9463028e-08 -514.26462 0 1296947 -514.26462 -514.26462 1.6460533e-08 1.5074966e-08 1.1019896e-08 2.3286735e-08 -514.26462 0 Loop time of 1.24362 on 1 procs for 776 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.259695757 -514.264622113 -514.264622113 Force two-norm initial, final = 0.758676 2.76344e-11 Force max component initial, final = 0.715373 1.84547e-11 Final line search alpha, max atom move = 1 1.84547e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.025 | 1.025 | 1.025 | 0.0 | 82.42 Neigh | 0.057485 | 0.057485 | 0.057485 | 0.0 | 4.62 Comm | 0.046025 | 0.046025 | 0.046025 | 0.0 | 3.70 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.06 Other | | 0.1142 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24764 ave 24764 max 24764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24764 Ave neighs/atom = 213.483 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296947 -514.19045 -514.19045 294.87263 127.36274 56.08282 701.17234 -514.19045 0 1297000 -514.19319 -514.19319 -56.961058 73.728839 -200.57082 -44.041197 -514.19319 0 1297100 -514.19353 -514.19353 -3.0709943 -4.7656856 -1.5705614 -2.8767357 -514.19353 0 1297200 -514.19353 -514.19353 -0.56059464 -1.6926566 -1.7362409 1.7471136 -514.19353 0 1297300 -514.19353 -514.19353 0.1346771 -2.2252464 1.5319235 1.0973542 -514.19353 0 1297400 -514.19353 -514.19353 -0.11955361 -0.06783611 -0.2406672 -0.050157517 -514.19353 0 1297500 -514.19353 -514.19353 -0.00020226085 -0.0032877475 0.00095890466 0.0017220603 -514.19353 0 1297600 -514.19353 -514.19353 -0.0002222157 -0.00020065257 -0.00038886297 -7.7131561e-05 -514.19353 0 1297696 -514.19353 -514.19353 2.0570489e-06 3.1301253e-06 1.080783e-06 1.9602382e-06 -514.19353 0 Loop time of 1.63834 on 1 procs for 749 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.19045201 -514.193531291 -514.193531291 Force two-norm initial, final = 0.593594 3.11724e-09 Force max component initial, final = 0.555983 2.4831e-09 Final line search alpha, max atom move = 1 2.4831e-09 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4247 | 1.4247 | 1.4247 | 0.0 | 86.96 Neigh | 0.039247 | 0.039247 | 0.039247 | 0.0 | 2.40 Comm | 0.043337 | 0.043337 | 0.043337 | 0.0 | 2.65 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.05 Other | | 0.1301 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24752 ave 24752 max 24752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24752 Ave neighs/atom = 213.379 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297696 -514.15024 -514.15024 201.85339 116.89346 30.962054 457.70466 -514.15024 0 1297700 -514.15056 -514.15056 -321.21279 -761.40457 -546.04727 343.81347 -514.15056 0 1297800 -514.15158 -514.15158 2.1149813 5.9366505 8.0870652 -7.6787718 -514.15158 0 1297900 -514.15159 -514.15159 3.5364729 1.9564162 6.7781853 1.8748173 -514.15159 0 1298000 -514.15159 -514.15159 -0.091756412 -0.21615231 -0.19565689 0.13653997 -514.15159 0 1298100 -514.15159 -514.15159 -0.0037266085 -0.0021259934 -0.0059738657 -0.0030799666 -514.15159 0 1298200 -514.15159 -514.15159 -3.270247e-05 0.00012102091 0.0003065853 -0.00052571361 -514.15159 0 1298300 -514.15159 -514.15159 -1.4971269e-06 -8.3787177e-07 -2.2587124e-06 -1.3947965e-06 -514.15159 0 1298400 -514.15159 -514.15159 -2.0296246e-08 -5.6844737e-08 1.2888966e-07 -1.3293366e-07 -514.15159 0 1298426 -514.15159 -514.15159 -4.6529538e-08 -4.0464622e-08 -3.8620587e-08 -6.0503404e-08 -514.15159 0 Loop time of 1.65682 on 1 procs for 730 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.150241463 -514.151585996 -514.151585996 Force two-norm initial, final = 0.391884 6.58863e-11 Force max component initial, final = 0.36312 4.80032e-11 Final line search alpha, max atom move = 1 4.80032e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4106 | 1.4106 | 1.4106 | 0.0 | 85.14 Neigh | 0.046557 | 0.046557 | 0.046557 | 0.0 | 2.81 Comm | 0.081296 | 0.081296 | 0.081296 | 0.0 | 4.91 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.05 Other | | 0.1175 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24739 ave 24739 max 24739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24739 Ave neighs/atom = 213.267 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298426 -514.13671 -514.13671 84.658426 60.227214 5.5319731 188.21609 -514.13671 0 1298500 -514.13694 -514.13694 3.6267136 4.5913706 2.8177952 3.4709751 -514.13694 0 1298600 -514.13695 -514.13695 -2.4201597 -4.9361248 -2.3524999 0.028145734 -514.13695 0 1298700 -514.13695 -514.13695 -0.00025369141 -0.016623786 -0.054064185 0.069926897 -514.13695 0 1298800 -514.13695 -514.13695 0.00067679187 0.0053300601 0.004432974 -0.0077326585 -514.13695 0 1298900 -514.13695 -514.13695 6.3593593e-06 7.2264714e-06 7.637325e-06 4.2142816e-06 -514.13695 0 1299000 -514.13695 -514.13695 -2.4845205e-09 1.3148757e-08 -9.1883567e-09 -1.1413962e-08 -514.13695 0 1299042 -514.13695 -514.13695 1.3062729e-08 1.4925905e-08 1.4048682e-08 1.0213601e-08 -514.13695 0 Loop time of 1.25993 on 1 procs for 616 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.13671204 -514.136952855 -514.136952855 Force two-norm initial, final = 0.163307 1.99268e-11 Force max component initial, final = 0.149375 1.18471e-11 Final line search alpha, max atom move = 1 1.18471e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1127 | 1.1127 | 1.1127 | 0.0 | 88.31 Neigh | 0.017773 | 0.017773 | 0.017773 | 0.0 | 1.41 Comm | 0.0462 | 0.0462 | 0.0462 | 0.0 | 3.67 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.05 Other | | 0.08255 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24735 ave 24735 max 24735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24735 Ave neighs/atom = 213.233 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 : 1299042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299042 -514.14853 -514.14853 -43.524378 -20.637078 -20.832533 -89.103523 -514.14853 0 1299100 -514.14864 -514.14864 -2.6378132 -1.3691636 -0.6543823 -5.8898936 -514.14864 0 1299200 -514.14865 -514.14865 0.55574144 -1.9004801 0.010980549 3.5567239 -514.14865 0 1299300 -514.14865 -514.14865 -0.71553183 -3.4271753 -0.51269581 1.7932756 -514.14865 0 1299400 -514.14865 -514.14865 -0.013002783 -0.0089313366 -0.005679153 -0.024397859 -514.14865 0 1299500 -514.14865 -514.14865 -0.00033364984 0.0015349097 -0.0038919955 0.0013561363 -514.14865 0 1299600 -514.14865 -514.14865 -3.3644867e-06 -9.0983008e-06 -6.2303229e-06 5.2351637e-06 -514.14865 0 1299700 -514.14865 -514.14865 -2.7651293e-07 -2.0840776e-07 -5.6704717e-08 -5.6442632e-07 -514.14865 0 1299708 -514.14865 -514.14865 -1.3216632e-08 -4.832653e-08 7.5462184e-08 -6.678555e-08 -514.14865 0 Loop time of 1.15969 on 1 procs for 666 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.148532415 -514.14864616 -514.14864616 Force two-norm initial, final = 0.0822624 1.09323e-10 Force max component initial, final = 0.0707263 5.98937e-11 Final line search alpha, max atom move = 1 5.98937e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.01 | 1.01 | 1.01 | 0.0 | 87.09 Neigh | 0.021528 | 0.021528 | 0.021528 | 0.0 | 1.86 Comm | 0.024237 | 0.024237 | 0.024237 | 0.0 | 2.09 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.07 Other | | 0.1031 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24715 ave 24715 max 24715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24715 Ave neighs/atom = 213.06 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 : 1299708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299708 -514.18607 -514.18607 -165.03394 -93.213164 -45.706515 -356.18216 -514.18607 0 1299800 -514.18703 -514.18703 20.323438 53.374878 7.2913415 0.30409479 -514.18703 0 1299900 -514.18704 -514.18704 6.2063714 8.5841581 4.9085552 5.1264009 -514.18704 0 1300000 -514.18704 -514.18704 -0.032580548 2.0162122 -2.1870014 0.073047489 -514.18704 0 1300100 -514.18704 -514.18704 0.3321214 0.472098 0.18282894 0.34143727 -514.18704 0 1300200 -514.18704 -514.18704 -0.00060795055 0.010965841 -0.017105377 0.0043156844 -514.18704 0 1300300 -514.18704 -514.18704 -6.4754066e-06 -3.1135583e-05 -0.00010476436 0.00011647372 -514.18704 0 1300313 -514.18704 -514.18704 0.00012956074 0.00027606521 4.9356794e-05 6.32602e-05 -514.18704 0 Loop time of 1.52957 on 1 procs for 605 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.186067916 -514.18704388 -514.18704388 Force two-norm initial, final = 0.310692 2.41683e-07 Force max component initial, final = 0.282697 2.19056e-07 Final line search alpha, max atom move = 1 2.19056e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3012 | 1.3012 | 1.3012 | 0.0 | 85.07 Neigh | 0.05073 | 0.05073 | 0.05073 | 0.0 | 3.32 Comm | 0.052903 | 0.052903 | 0.052903 | 0.0 | 3.46 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.04 Other | | 0.1239 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24723 ave 24723 max 24723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24723 Ave neighs/atom = 213.129 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300313 -514.25098 -514.25098 -267.86054 -131.07931 -68.681065 -603.82124 -514.25098 0 1300400 -514.25346 -514.25346 -54.536437 -81.65453 -51.419882 -30.534898 -514.25346 0 1300500 -514.25353 -514.25353 -9.3076258 -8.2431418 -17.97843 -1.7013056 -514.25353 0 1300600 -514.25353 -514.25353 0.17041316 -2.6487125 3.8479252 -0.68797323 -514.25353 0 1300700 -514.25353 -514.25353 0.240872 0.9136856 -0.86731405 0.67624444 -514.25353 0 1300800 -514.25353 -514.25353 -0.85808401 -0.63242322 -0.99182633 -0.95000248 -514.25353 0 1300900 -514.25353 -514.25353 0.062629792 0.3171442 -0.06031474 -0.068940087 -514.25353 0 1301000 -514.25353 -514.25353 -0.047407174 -0.078455949 -0.3105176 0.24675203 -514.25353 0 1301100 -514.25353 -514.25353 0.080783149 0.11523658 0.022866144 0.10424672 -514.25353 0 1301200 -514.25353 -514.25353 3.4277974e-05 -0.00015232157 0.00035690248 -0.00010174699 -514.25353 0 1301300 -514.25353 -514.25353 1.4014396e-05 4.4792897e-07 4.2741593e-06 3.7321101e-05 -514.25353 0 1301400 -514.25353 -514.25353 -1.2862034e-07 8.838107e-07 1.337771e-06 -2.6074427e-06 -514.25353 0 1301462 -514.25353 -514.25353 2.594666e-07 4.7773308e-07 2.981334e-07 2.5333247e-09 -514.25353 0 Loop time of 1.79501 on 1 procs for 1149 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.250976844 -514.253531861 -514.253531861 Force two-norm initial, final = 0.519206 4.49045e-10 Force max component initial, final = 0.479104 3.78908e-10 Final line search alpha, max atom move = 1 3.78908e-10 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5413 | 1.5413 | 1.5413 | 0.0 | 85.87 Neigh | 0.042566 | 0.042566 | 0.042566 | 0.0 | 2.37 Comm | 0.053734 | 0.053734 | 0.053734 | 0.0 | 2.99 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.06 Other | | 0.156 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24731 ave 24731 max 24731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24731 Ave neighs/atom = 213.198 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301462 -514.34532 -514.34532 -352.03727 -129.73381 -92.535889 -833.84211 -514.34532 0 1301500 -514.34935 -514.34935 94.310937 88.274392 88.157432 106.50099 -514.34935 0 1301600 -514.34981 -514.34981 -5.2222028 -14.434149 0.45083785 -1.6832975 -514.34981 0 1301700 -514.34982 -514.34982 -0.15647137 0.85612472 -0.3778247 -0.94771414 -514.34982 0 1301800 -514.34982 -514.34982 0.037703601 0.0117172 0.023728241 0.077665362 -514.34982 0 1301900 -514.34982 -514.34982 0.00015647093 -0.00075498199 -0.00038009658 0.0016044914 -514.34982 0 1301939 -514.34982 -514.34982 -0.00032509668 -0.00028733441 -0.00048992264 -0.000198033 -514.34982 0 Loop time of 0.686315 on 1 procs for 477 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.34531778 -514.349819205 -514.349819205 Force two-norm initial, final = 0.708206 5.22709e-07 Force max component initial, final = 0.661307 3.88329e-07 Final line search alpha, max atom move = 1 3.88329e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53574 | 0.53574 | 0.53574 | 0.0 | 78.06 Neigh | 0.070443 | 0.070443 | 0.070443 | 0.0 | 10.26 Comm | 0.034204 | 0.034204 | 0.034204 | 0.0 | 4.98 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.06 Other | | 0.04536 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24735 ave 24735 max 24735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24735 Ave neighs/atom = 213.233 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301939 -514.4705 -514.4705 -414.259 -92.181453 -114.20463 -1036.3909 -514.4705 0 1302000 -514.47634 -514.47634 -31.408345 -63.480942 55.48111 -86.225203 -514.47634 0 1302100 -514.47686 -514.47686 2.7948909 5.4411639 10.819057 -7.8755481 -514.47686 0 1302200 -514.47687 -514.47687 -0.62276067 -0.47562431 -0.93024974 -0.46240795 -514.47687 0 1302300 -514.47687 -514.47687 -1.28598 -1.0932909 -1.4606593 -1.3039898 -514.47687 0 1302400 -514.47687 -514.47687 -0.029768209 -0.1165742 0.082327237 -0.055057661 -514.47687 0 1302500 -514.47687 -514.47687 4.8583725e-05 0.00090889801 -0.00036733801 -0.00039580883 -514.47687 0 1302546 -514.47687 -514.47687 0.00015034936 0.0002320802 0.00020677265 1.2195232e-05 -514.47687 0 Loop time of 1.61894 on 1 procs for 607 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.470504306 -514.476868188 -514.476868188 Force two-norm initial, final = 0.872224 2.47003e-07 Force max component initial, final = 0.821461 1.83835e-07 Final line search alpha, max atom move = 1 1.83835e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2897 | 1.2897 | 1.2897 | 0.0 | 79.66 Neigh | 0.11189 | 0.11189 | 0.11189 | 0.0 | 6.91 Comm | 0.023795 | 0.023795 | 0.023795 | 0.0 | 1.47 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.04 Other | | 0.1928 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24747 ave 24747 max 24747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24747 Ave neighs/atom = 213.336 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302546 -514.62546 -514.62546 -445.1488 -20.938326 -126.59849 -1187.9096 -514.62546 0 1302600 -514.63264 -514.63264 -226.73428 -228.7839 -136.0346 -315.38435 -514.63264 0 1302700 -514.63307 -514.63307 6.4551176 5.3690275 2.5533165 11.443009 -514.63307 0 1302800 -514.63307 -514.63307 -2.8822371 -1.5626904 -11.935873 4.8518522 -514.63307 0 1302900 -514.63307 -514.63307 -2.8332933 -2.8492178 -2.2700962 -3.3805658 -514.63307 0 1303000 -514.63307 -514.63307 -0.16529519 -0.1205447 -0.21996316 -0.1553777 -514.63307 0 1303063 -514.63307 -514.63307 0.0028328889 0.0033624991 0.001292014 0.0038441537 -514.63307 0 Loop time of 1.42588 on 1 procs for 517 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.625460453 -514.633073503 -514.633073503 Force two-norm initial, final = 0.994636 4.19122e-06 Force max component initial, final = 0.94094 3.04486e-06 Final line search alpha, max atom move = 1 3.04486e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1648 | 1.1648 | 1.1648 | 0.0 | 81.69 Neigh | 0.14207 | 0.14207 | 0.14207 | 0.0 | 9.96 Comm | 0.03354 | 0.03354 | 0.03354 | 0.0 | 2.35 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.04 Other | | 0.0848 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24767 ave 24767 max 24767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24767 Ave neighs/atom = 213.509 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303063 -514.80502 -514.80502 -438.53018 74.835827 -123.51948 -1266.9069 -514.80502 0 1303100 -514.8121 -514.8121 -92.70379 -83.164276 -42.9564 -151.9907 -514.8121 0 1303200 -514.81291 -514.81291 -5.8184805 -2.3511631 -8.4527526 -6.6515257 -514.81291 0 1303300 -514.81292 -514.81292 0.55113462 -1.875329 0.49446155 3.0342713 -514.81292 0 1303400 -514.81292 -514.81292 0.24347808 -0.98664868 1.0591796 0.65790329 -514.81292 0 1303500 -514.81292 -514.81292 0.13579902 -1.0862765 0.77204011 0.72163344 -514.81292 0 1303560 -514.81292 -514.81292 0.03722391 0.025526842 0.048515303 0.037629585 -514.81292 0 Loop time of 0.990569 on 1 procs for 497 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.805017856 -514.812918029 -514.812918029 Force two-norm initial, final = 1.0606 6.36747e-05 Force max component initial, final = 1.00285 3.83835e-05 Final line search alpha, max atom move = 1 3.83835e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84824 | 0.84824 | 0.84824 | 0.0 | 85.63 Neigh | 0.057107 | 0.057107 | 0.057107 | 0.0 | 5.77 Comm | 0.031137 | 0.031137 | 0.031137 | 0.0 | 3.14 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.06 Other | | 0.05342 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776 ave 4776 max 4776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24791 ave 24791 max 24791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24791 Ave neighs/atom = 213.716 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303560 -514.99961 -514.99961 -398.7478 170.52094 -102.82485 -1263.9395 -514.99961 0 1303600 -515.0064 -515.0064 -15.098376 1.8982072 -205.10907 157.91573 -515.0064 0 1303700 -515.00683 -515.00683 7.947769 22.570346 3.5400933 -2.267132 -515.00683 0 1303800 -515.00685 -515.00685 3.6377549 9.0783873 0.47192804 1.3629493 -515.00685 0 1303900 -515.00685 -515.00685 0.37693068 0.59669669 0.17410515 0.35999021 -515.00685 0 1304000 -515.00685 -515.00685 -0.14315574 0.33704208 -0.5802381 -0.18627121 -515.00685 0 1304100 -515.00685 -515.00685 -0.013441568 -0.014385036 -0.018489794 -0.0074498735 -515.00685 0 1304145 -515.00685 -515.00685 0.0056541033 0.010526937 0.006140512 0.00029486079 -515.00685 0 Loop time of 0.966163 on 1 procs for 585 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.999607815 -515.006849048 -515.006849048 Force two-norm initial, final = 1.06356 1.34384e-05 Force max component initial, final = 0.99991 8.3224e-06 Final line search alpha, max atom move = 1 8.3224e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78468 | 0.78468 | 0.78468 | 0.0 | 81.22 Neigh | 0.059195 | 0.059195 | 0.059195 | 0.0 | 6.13 Comm | 0.040154 | 0.040154 | 0.040154 | 0.0 | 4.16 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.06 Other | | 0.08136 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24828 ave 24828 max 24828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24828 Ave neighs/atom = 214.034 Neighbor list builds = 105 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304145 -515.19656 -515.19656 -344.09613 228.94438 -71.707279 -1189.5255 -515.19656 0 1304200 -515.20199 -515.20199 -20.930239 -141.7393 28.818453 50.130129 -515.20199 0 1304300 -515.2025 -515.2025 56.05367 29.304291 46.318158 92.53856 -515.2025 0 1304400 -515.20254 -515.20254 3.5122151 8.1600399 7.9812459 -5.6046405 -515.20254 0 1304500 -515.20254 -515.20254 0.093307248 -0.1206489 0.34921841 0.05135223 -515.20254 0 1304600 -515.20254 -515.20254 0.0018489809 0.026711688 0.0060012512 -0.027165996 -515.20254 0 1304700 -515.20254 -515.20254 1.9531875e-05 1.7274534e-05 1.7940321e-05 2.3380771e-05 -515.20254 0 1304730 -515.20254 -515.20254 1.5096359e-06 6.7974145e-07 6.0770048e-07 3.2414657e-06 -515.20254 0 Loop time of 0.842379 on 1 procs for 585 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 = -515.19655846 -515.202540385 -515.202540385 Force two-norm initial, final = 1.00813 4.29244e-09 Force max component initial, final = 0.940573 2.5634e-09 Final line search alpha, max atom move = 1 2.5634e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6733 | 0.6733 | 0.6733 | 0.0 | 79.93 Neigh | 0.077981 | 0.077981 | 0.077981 | 0.0 | 9.26 Comm | 0.025151 | 0.025151 | 0.025151 | 0.0 | 2.99 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.07 Other | | 0.0652 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24862 ave 24862 max 24862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24862 Ave neighs/atom = 214.328 Neighbor list builds = 138 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304730 -515.38232 -515.38232 -288.17634 230.60305 -33.427717 -1061.7044 -515.38232 0 1304800 -515.38665 -515.38665 -44.668109 -188.60186 154.90057 -100.30303 -515.38665 0 1304900 -515.3868 -515.3868 -2.7804115 -1.4350675 -4.1984164 -2.7077505 -515.3868 0 1305000 -515.3868 -515.3868 0.39893216 0.85599537 0.059621893 0.2811792 -515.3868 0 1305100 -515.3868 -515.3868 0.0014920926 0.11582433 -0.20238768 0.09103963 -515.3868 0 1305200 -515.3868 -515.3868 2.7473064e-05 5.3937973e-05 3.503227e-05 -6.5510522e-06 -515.3868 0 1305300 -515.3868 -515.3868 -1.3252025e-07 -2.5205521e-07 -7.9218492e-09 -1.3758369e-07 -515.3868 0 1305306 -515.3868 -515.3868 -5.4494999e-09 -8.3999084e-09 -1.9884976e-09 -5.9600936e-09 -515.3868 0 Loop time of 1.04839 on 1 procs for 576 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.382317452 -515.386797334 -515.386797334 Force two-norm initial, final = 0.902718 1.216e-11 Force max component initial, final = 0.839177 6.63603e-12 Final line search alpha, max atom move = 1 6.63603e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89681 | 0.89681 | 0.89681 | 0.0 | 85.54 Neigh | 0.040654 | 0.040654 | 0.040654 | 0.0 | 3.88 Comm | 0.022738 | 0.022738 | 0.022738 | 0.0 | 2.17 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.06 Other | | 0.08747 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24842 ave 24842 max 24842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24842 Ave neighs/atom = 214.155 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305306 -515.5442 -515.5442 -235.02001 174.10892 12.687469 -891.85641 -515.5442 0 1305400 -515.54715 -515.54715 5.9937143 50.084783 -30.482706 -1.6209342 -515.54715 0 1305500 -515.54718 -515.54718 3.0022669 0.7589853 8.7732305 -0.52541521 -515.54718 0 1305600 -515.54718 -515.54718 0.07377955 -0.20986775 0.18074889 0.25045751 -515.54718 0 1305700 -515.54718 -515.54718 -0.082100509 -0.1125224 -0.097464408 -0.036314721 -515.54718 0 1305800 -515.54718 -515.54718 -0.00044445499 -0.00041178714 -0.00046661129 -0.00045496653 -515.54718 0 1305809 -515.54718 -515.54718 3.0878374e-05 2.5736648e-05 4.4304857e-05 2.2593616e-05 -515.54718 0 Loop time of 0.63935 on 1 procs for 503 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 = -515.544196749 -515.547181988 -515.547181988 Force two-norm initial, final = 0.75478 4.71128e-08 Force max component initial, final = 0.704722 3.50019e-08 Final line search alpha, max atom move = 1 3.50019e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52987 | 0.52987 | 0.52987 | 0.0 | 82.88 Neigh | 0.037358 | 0.037358 | 0.037358 | 0.0 | 5.84 Comm | 0.018689 | 0.018689 | 0.018689 | 0.0 | 2.92 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.08 Other | | 0.05284 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24863 ave 24863 max 24863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24863 Ave neighs/atom = 214.336 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305809 -515.67168 -515.67168 -185.93284 67.741639 65.852456 -691.39261 -515.67168 0 1305900 -515.67337 -515.67337 -3.126091 -4.9106764 -3.1252704 -1.3423262 -515.67337 0 1306000 -515.67338 -515.67338 -1.1148429 1.4366495 -3.0698808 -1.7112973 -515.67338 0 1306100 -515.67338 -515.67338 0.066771146 -0.48812428 0.81751559 -0.12907787 -515.67338 0 1306200 -515.67338 -515.67338 0.0062613759 0.03053223 -0.041251286 0.029503184 -515.67338 0 1306300 -515.67338 -515.67338 0.0018158625 -0.00060522707 0.00093040797 0.0051224065 -515.67338 0 1306400 -515.67338 -515.67338 0.00016681094 -0.00017139406 0.00036183646 0.00030999043 -515.67338 0 1306500 -515.67338 -515.67338 3.9001095e-07 3.4915737e-07 4.1776107e-07 4.0311442e-07 -515.67338 0 1306600 -515.67338 -515.67338 4.4047097e-09 5.795024e-09 2.1495565e-09 5.2695487e-09 -515.67338 0 1306601 -515.67338 -515.67338 -4.3811572e-09 2.9040484e-09 1.7973377e-08 -3.4020897e-08 -515.67338 0 Loop time of 1.50409 on 1 procs for 792 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.671679849 -515.673377738 -515.673377738 Force two-norm initial, final = 0.579577 3.13152e-11 Force max component initial, final = 0.546204 2.68798e-11 Final line search alpha, max atom move = 1 2.68798e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3288 | 1.3288 | 1.3288 | 0.0 | 88.35 Neigh | 0.031181 | 0.031181 | 0.031181 | 0.0 | 2.07 Comm | 0.039259 | 0.039259 | 0.039259 | 0.0 | 2.61 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.05 Other | | 0.1039 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24879 ave 24879 max 24879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24879 Ave neighs/atom = 214.474 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306601 -515.75753 -515.75753 -140.97589 -71.97587 123.51086 -474.46266 -515.75753 0 1306700 -515.75828 -515.75828 -7.8349749 -7.2594263 8.3603703 -24.605869 -515.75828 0 1306800 -515.75829 -515.75829 -2.0505407 -0.65285878 -5.7693844 0.27062118 -515.75829 0 1306900 -515.75829 -515.75829 -2.2299082 -1.6748057 -4.9045745 -0.11034433 -515.75829 0 1307000 -515.75829 -515.75829 0.073400169 0.067590265 0.11580435 0.03680589 -515.75829 0 1307100 -515.75829 -515.75829 -0.00031000483 -0.00074950947 0.00020207525 -0.00038258029 -515.75829 0 1307200 -515.75829 -515.75829 2.5993944e-06 -5.3579422e-05 0.00012693677 -6.5559163e-05 -515.75829 0 1307300 -515.75829 -515.75829 2.2930317e-08 4.6197967e-08 -2.9837706e-08 5.2430691e-08 -515.75829 0 1307386 -515.75829 -515.75829 -4.1006647e-09 -1.1734465e-09 -6.3253069e-09 -4.8032407e-09 -515.75829 0 Loop time of 1.44857 on 1 procs for 785 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.757534548 -515.758290445 -515.758290445 Force two-norm initial, final = 0.409486 7.85922e-12 Force max component initial, final = 0.374771 4.99547e-12 Final line search alpha, max atom move = 1 4.99547e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2743 | 1.2743 | 1.2743 | 0.0 | 87.97 Neigh | 0.034172 | 0.034172 | 0.034172 | 0.0 | 2.36 Comm | 0.026392 | 0.026392 | 0.026392 | 0.0 | 1.82 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.05 Other | | 0.1128 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24898 ave 24898 max 24898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24898 Ave neighs/atom = 214.638 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307386 -515.79852 -515.79852 -98.028952 -221.94524 182.75074 -254.89236 -515.79852 0 1307400 -515.7987 -515.7987 -100.85128 -180.60163 -38.824675 -83.127532 -515.7987 0 1307500 -515.79873 -515.79873 0.13174167 0.42477119 -0.042921073 0.013374883 -515.79873 0 1307600 -515.79874 -515.79874 -1.9034891 -2.1590522 -2.3014972 -1.249918 -515.79874 0 1307700 -515.79874 -515.79874 -0.47375382 -0.56046429 0.74695479 -1.607752 -515.79874 0 1307800 -515.79874 -515.79874 0.16939144 0.040270939 0.3297792 0.13812417 -515.79874 0 1307900 -515.79874 -515.79874 0.00062961017 0.00060095645 0.001266183 2.1691084e-05 -515.79874 0 1308000 -515.79874 -515.79874 0.0003884478 0.00041680277 0.00020038708 0.00054815354 -515.79874 0 1308100 -515.79874 -515.79874 -4.9275127e-06 -5.1762602e-06 -4.5446886e-06 -5.0615892e-06 -515.79874 0 1308200 -515.79874 -515.79874 1.6382065e-09 2.400105e-09 2.7956086e-09 -2.8109401e-10 -515.79874 0 1308242 -515.79874 -515.79874 -6.0425462e-10 -6.034342e-09 -1.8940631e-09 6.1156412e-09 -515.79874 0 Loop time of 1.48594 on 1 procs for 856 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.798521659 -515.798735336 -515.798735336 Force two-norm initial, final = 0.309538 8.76283e-12 Force max component initial, final = 0.201315 4.83027e-12 Final line search alpha, max atom move = 1 4.83027e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3029 | 1.3029 | 1.3029 | 0.0 | 87.68 Neigh | 0.015278 | 0.015278 | 0.015278 | 0.0 | 1.03 Comm | 0.05431 | 0.05431 | 0.05431 | 0.0 | 3.65 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.06 Other | | 0.1124 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 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 : 1308242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308242 -515.79558 -515.79558 -54.886583 -358.27221 239.0562 -45.443738 -515.79558 0 1308300 -515.79563 -515.79563 3.2628322 3.2843267 4.3860557 2.1181144 -515.79563 0 1308400 -515.79563 -515.79563 1.0918864 3.6053446 0.40904621 -0.7387315 -515.79563 0 1308500 -515.79563 -515.79563 0.61993939 1.7461527 -0.091187545 0.204853 -515.79563 0 1308600 -515.79563 -515.79563 -0.36701624 -0.24965636 -0.33279639 -0.51859596 -515.79563 0 1308700 -515.79563 -515.79563 0.0016555476 0.049258413 -0.05007027 0.0057784995 -515.79563 0 1308800 -515.79563 -515.79563 0.0095189912 0.010923377 0.0060748172 0.01155878 -515.79563 0 1308867 -515.79563 -515.79563 -4.3417731e-05 -0.00011340525 -0.00065956754 0.0006427196 -515.79563 0 Loop time of 0.676477 on 1 procs for 625 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 = -515.79558188 -515.795630431 -515.795630431 Force two-norm initial, final = 0.342411 8.5968e-07 Force max component initial, final = 0.282947 5.20809e-07 Final line search alpha, max atom move = 1 5.20809e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59975 | 0.59975 | 0.59975 | 0.0 | 88.66 Neigh | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.13 Comm | 0.018069 | 0.018069 | 0.018069 | 0.0 | 2.67 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.10 Other | | 0.05696 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 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 : 1308867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308867 -515.75346 -515.75346 -12.717531 -463.91398 283.67897 142.08242 -515.75346 0 1308900 -515.75363 -515.75363 0.9583854 -2.310644 3.2508105 1.9349897 -515.75363 0 1309000 -515.75363 -515.75363 1.8200147 3.0985244 0.98934889 1.3721707 -515.75363 0 1309100 -515.75363 -515.75363 1.5768623 2.5666171 1.2498239 0.91414599 -515.75363 0 1309200 -515.75363 -515.75363 0.5671724 1.1339543 0.9338145 -0.36625162 -515.75363 0 1309300 -515.75363 -515.75363 0.11781107 0.18203294 0.16930626 0.0020940164 -515.75363 0 1309400 -515.75363 -515.75363 0.0075321189 0.0076360074 0.0088914912 0.0060688582 -515.75363 0 1309500 -515.75363 -515.75363 4.5525707e-07 1.127095e-06 1.2058423e-06 -9.6716602e-07 -515.75363 0 1309550 -515.75363 -515.75363 1.0307685e-06 -1.792216e-06 1.0042901e-06 3.8802314e-06 -515.75363 0 Loop time of 1.10618 on 1 procs for 683 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.753456679 -515.753633366 -515.753633366 Force two-norm initial, final = 0.447088 3.48038e-09 Force max component initial, final = 0.366367 3.06414e-09 Final line search alpha, max atom move = 1 3.06414e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93152 | 0.93152 | 0.93152 | 0.0 | 84.21 Neigh | 0.0095778 | 0.0095778 | 0.0095778 | 0.0 | 0.87 Comm | 0.036725 | 0.036725 | 0.036725 | 0.0 | 3.32 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.06 Other | | 0.1276 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24893 ave 24893 max 24893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24893 Ave neighs/atom = 214.595 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 : 1309550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309550 -515.67988 -515.67988 28.938022 -524.93325 311.44325 300.30407 -515.67988 0 1309600 -515.68034 -515.68034 16.446351 12.520302 25.647991 11.170761 -515.68034 0 1309700 -515.68036 -515.68036 0.76069311 0.71947188 0.99779991 0.56480754 -515.68036 0 1309800 -515.68036 -515.68036 0.022905286 0.011252958 0.037348391 0.02011451 -515.68036 0 1309900 -515.68036 -515.68036 -0.0074174184 -0.0018105827 -0.013924423 -0.0065172492 -515.68036 0 1309926 -515.68036 -515.68036 -0.0009635458 0.0017842207 -0.0074625844 0.0027877262 -515.68036 0 Loop time of 0.777405 on 1 procs for 376 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.679877401 -515.680355297 -515.680355297 Force two-norm initial, final = 0.545713 6.47112e-06 Force max component initial, final = 0.414556 5.89265e-06 Final line search alpha, max atom move = 1 5.89265e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62671 | 0.62671 | 0.62671 | 0.0 | 80.62 Neigh | 0.014796 | 0.014796 | 0.014796 | 0.0 | 1.90 Comm | 0.052053 | 0.052053 | 0.052053 | 0.0 | 6.70 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.05 Other | | 0.08339 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 1309926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309926 -515.76152 -515.76152 -113.26257 -35.305684 112.4198 -416.90184 -515.76152 0 1310000 -515.76213 -515.76213 0.85130172 -1.495127 12.363157 -8.3141252 -515.76213 0 1310100 -515.76214 -515.76214 0.23925438 -0.28790655 -1.4974687 2.5031384 -515.76214 0 1310200 -515.76214 -515.76214 -0.18973774 -0.2700371 -0.30420587 0.0050297558 -515.76214 0 1310300 -515.76214 -515.76214 -0.0068002032 0.010775595 0.11203392 -0.14321013 -515.76214 0 1310400 -515.76214 -515.76214 0.00046005454 0.00071819287 0.0013968001 -0.00073482937 -515.76214 0 1310500 -515.76214 -515.76214 2.7630876e-07 -6.9425156e-07 -2.2187249e-07 1.7450503e-06 -515.76214 0 1310600 -515.76214 -515.76214 5.4331276e-08 6.0093818e-08 8.6172185e-09 9.428279e-08 -515.76214 0 1310660 -515.76214 -515.76214 2.7726245e-08 3.7008853e-08 1.3128225e-08 3.3041657e-08 -515.76214 0 Loop time of 1.07158 on 1 procs for 734 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.761516095 -515.762139211 -515.762139211 Force two-norm initial, final = 0.360519 4.97183e-11 Force max component initial, final = 0.329251 2.92257e-11 Final line search alpha, max atom move = 1 2.92257e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88884 | 0.88884 | 0.88884 | 0.0 | 82.95 Neigh | 0.023504 | 0.023504 | 0.023504 | 0.0 | 2.19 Comm | 0.023708 | 0.023708 | 0.023708 | 0.0 | 2.21 Output | 0.015812 | 0.015812 | 0.015812 | 0.0 | 1.48 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.06 Other | | 0.119 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310660 -515.67915 -515.67915 62.788563 -551.24376 371.68752 367.92193 -515.67915 0 1310700 -515.67976 -515.67976 -4.8302399 -0.57564616 -4.872965 -9.0421086 -515.67976 0 1310800 -515.67977 -515.67977 2.9103039 1.3352276 5.0954452 2.3002389 -515.67977 0 1310900 -515.67977 -515.67977 2.6819484 3.2451894 2.2871917 2.513464 -515.67977 0 1311000 -515.67977 -515.67977 1.3256435 1.4924342 1.2733598 1.2111364 -515.67977 0 1311100 -515.67977 -515.67977 -0.0077527067 -0.018533183 0.019256989 -0.023981926 -515.67977 0 1311200 -515.67977 -515.67977 -0.062003304 -0.012266127 -0.11507692 -0.058666865 -515.67977 0 1311300 -515.67977 -515.67977 -0.0032757759 -0.0037211001 -0.0016893305 -0.0044168971 -515.67977 0 1311314 -515.67977 -515.67977 -0.0014372047 -0.00088898711 -0.0023594426 -0.0010631844 -515.67977 0 Loop time of 1.20542 on 1 procs for 654 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.679146302 -515.679774575 -515.679774575 Force two-norm initial, final = 0.610023 3.70574e-06 Force max component initial, final = 0.435314 1.863e-06 Final line search alpha, max atom move = 1 1.863e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0327 | 1.0327 | 1.0327 | 0.0 | 85.67 Neigh | 0.02425 | 0.02425 | 0.02425 | 0.0 | 2.01 Comm | 0.020188 | 0.020188 | 0.020188 | 0.0 | 1.67 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.06 Other | | 0.1274 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24853 ave 24853 max 24853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24853 Ave neighs/atom = 214.25 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 : 1311314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311314 -515.58315 -515.58315 105.01754 -508.23742 357.7865 465.50352 -515.58315 0 1311400 -515.58404 -515.58404 -0.67252989 19.328223 3.439749 -24.785562 -515.58404 0 1311500 -515.58405 -515.58405 -1.5075789 0.61345742 -3.9613071 -1.174887 -515.58405 0 1311600 -515.58405 -515.58405 -0.78123581 -1.7748939 0.7568464 -1.3256599 -515.58405 0 1311700 -515.58405 -515.58405 0.30526219 0.40734735 0.32904942 0.17938979 -515.58405 0 1311800 -515.58405 -515.58405 -0.017812821 -0.095337336 -0.066516398 0.10841527 -515.58405 0 1311900 -515.58405 -515.58405 -0.002530558 -0.012848148 0.023594201 -0.018337726 -515.58405 0 1312000 -515.58405 -515.58405 0.00087058069 0.0014170654 0.00093149782 0.00026317889 -515.58405 0 1312100 -515.58405 -515.58405 3.3430429e-07 2.8684994e-06 -4.1997886e-06 2.334202e-06 -515.58405 0 1312183 -515.58405 -515.58405 -2.4003194e-09 -6.7770352e-10 -7.2560218e-09 7.3276708e-10 -515.58405 0 Loop time of 1.20517 on 1 procs for 869 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.583152274 -515.584049889 -515.584049889 Force two-norm initial, final = 0.627307 9.98127e-12 Force max component initial, final = 0.401373 5.72996e-12 Final line search alpha, max atom move = 1 5.72996e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0257 | 1.0257 | 1.0257 | 0.0 | 85.11 Neigh | 0.041786 | 0.041786 | 0.041786 | 0.0 | 3.47 Comm | 0.038903 | 0.038903 | 0.038903 | 0.0 | 3.23 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.07 Other | | 0.09776 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24857 ave 24857 max 24857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24857 Ave neighs/atom = 214.284 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312183 -515.48422 -515.48422 147.36942 -415.76739 325.37493 532.50071 -515.48422 0 1312200 -515.48513 -515.48513 -46.988728 -11.689732 -198.3925 69.116043 -515.48513 0 1312300 -515.4853 -515.4853 -0.13130559 -0.79013456 0.13902113 0.25719665 -515.4853 0 1312400 -515.4853 -515.4853 1.1716298 1.8529941 0.43008318 1.2318122 -515.4853 0 1312500 -515.4853 -515.4853 0.045018336 0.019460686 0.058422029 0.057172292 -515.4853 0 1312600 -515.4853 -515.4853 0.00029725984 0.0014635271 0.0073349743 -0.0079067219 -515.4853 0 1312700 -515.4853 -515.4853 1.7203737e-08 2.3261326e-08 -5.9120156e-08 8.7470041e-08 -515.4853 0 1312770 -515.4853 -515.4853 2.2311693e-08 4.0706462e-08 4.5603734e-09 2.1668243e-08 -515.4853 0 Loop time of 0.886002 on 1 procs for 587 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.484223246 -515.485296958 -515.485296958 Force two-norm initial, final = 0.609057 3.79782e-11 Force max component initial, final = 0.420572 3.21604e-11 Final line search alpha, max atom move = 1 3.21604e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79106 | 0.79106 | 0.79106 | 0.0 | 89.28 Neigh | 0.017444 | 0.017444 | 0.017444 | 0.0 | 1.97 Comm | 0.019103 | 0.019103 | 0.019103 | 0.0 | 2.16 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.07 Other | | 0.05769 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24855 ave 24855 max 24855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24855 Ave neighs/atom = 214.267 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 : 1312770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312770 -515.3918 -515.3918 182.09766 -292.36459 277.71184 560.94573 -515.3918 0 1312800 -515.39282 -515.39282 -5.0827945 4.9073556 -8.9555005 -11.200239 -515.39282 0 1312900 -515.3929 -515.3929 0.15648283 0.096529665 -0.07242097 0.4453398 -515.3929 0 1313000 -515.3929 -515.3929 -0.040455061 -0.07312036 -0.032737703 -0.01550712 -515.3929 0 1313100 -515.3929 -515.3929 -0.0097207918 0.014966197 -0.04218592 -0.0019426526 -515.3929 0 1313200 -515.3929 -515.3929 -2.9715326e-08 -5.8721967e-07 -8.9006731e-07 1.388141e-06 -515.3929 0 1313235 -515.3929 -515.3929 -7.3389117e-08 -2.2252892e-07 5.0666277e-07 -5.043012e-07 -515.3929 0 Loop time of 0.61108 on 1 procs for 465 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.391796333 -515.392896443 -515.392896443 Force two-norm initial, final = 0.563287 7.23262e-10 Force max component initial, final = 0.443093 4.00247e-10 Final line search alpha, max atom move = 1 4.00247e-10 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53122 | 0.53122 | 0.53122 | 0.0 | 86.93 Neigh | 0.020021 | 0.020021 | 0.020021 | 0.0 | 3.28 Comm | 0.01527 | 0.01527 | 0.01527 | 0.0 | 2.50 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.06 Other | | 0.04406 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24847 ave 24847 max 24847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24847 Ave neighs/atom = 214.198 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313235 -515.31348 -515.31348 196.10418 -171.99425 218.5466 541.7602 -515.31348 0 1313300 -515.31441 -515.31441 1.3785335 3.2179553 -4.9392247 5.85687 -515.31441 0 1313400 -515.31443 -515.31443 0.25468679 1.7735231 0.046667311 -1.0561301 -515.31443 0 1313500 -515.31443 -515.31443 -0.040982849 -1.5255041 -0.47448915 1.8770447 -515.31443 0 1313600 -515.31443 -515.31443 0.0030137064 0.075988882 0.045053502 -0.11200126 -515.31443 0 1313700 -515.31443 -515.31443 -0.0017003997 0.015806686 -0.0095750908 -0.011332794 -515.31443 0 1313800 -515.31443 -515.31443 -0.0013341551 -0.0010422756 -0.0016846162 -0.0012755735 -515.31443 0 1313855 -515.31443 -515.31443 -7.5080603e-05 -5.3643764e-05 0.00071900944 -0.00089060748 -515.31443 0 Loop time of 0.986122 on 1 procs for 620 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.313484817 -515.314433274 -515.314433274 Force two-norm initial, final = 0.496918 9.10971e-07 Force max component initial, final = 0.428004 7.03576e-07 Final line search alpha, max atom move = 1 7.03576e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84087 | 0.84087 | 0.84087 | 0.0 | 85.27 Neigh | 0.035015 | 0.035015 | 0.035015 | 0.0 | 3.55 Comm | 0.032727 | 0.032727 | 0.032727 | 0.0 | 3.32 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.06 Other | | 0.0768 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24855 ave 24855 max 24855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24855 Ave neighs/atom = 214.267 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313855 -515.25474 -515.25474 182.19094 -81.509753 152.01907 476.06349 -515.25474 0 1313900 -515.25537 -515.25537 -26.006244 -31.291852 -72.903567 26.176686 -515.25537 0 1314000 -515.2554 -515.2554 -0.38464008 1.2084008 -0.55326097 -1.8090601 -515.2554 0 1314100 -515.2554 -515.2554 0.74928124 2.7121142 -1.4855342 1.0212637 -515.2554 0 1314200 -515.2554 -515.2554 0.03448226 0.076363796 0.018774338 0.0083086455 -515.2554 0 1314241 -515.2554 -515.2554 -0.00094196037 -0.0013076971 -0.011765436 0.010247252 -515.2554 0 Loop time of 0.476019 on 1 procs for 386 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 = -515.254741367 -515.25539934 -515.25539934 Force two-norm initial, final = 0.41178 2.76209e-05 Force max component initial, final = 0.376165 9.29795e-06 Final line search alpha, max atom move = 1 9.29795e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40643 | 0.40643 | 0.40643 | 0.0 | 85.38 Neigh | 0.01992 | 0.01992 | 0.01992 | 0.0 | 4.18 Comm | 0.012787 | 0.012787 | 0.012787 | 0.0 | 2.69 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.08 Other | | 0.0364 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 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 : 1314241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314241 -515.21881 -515.21881 143.72696 -23.149616 82.038672 372.29182 -515.21881 0 1314300 -515.21913 -515.21913 -16.721013 -36.985656 -20.375537 7.1981533 -515.21913 0 1314400 -515.21914 -515.21914 -1.6542972 -1.0074663 0.4462888 -4.401714 -515.21914 0 1314500 -515.21914 -515.21914 0.084907868 0.09033129 -0.028632611 0.19302493 -515.21914 0 1314600 -515.21914 -515.21914 7.8347921e-05 -0.00024350924 0.00049259908 -1.404608e-05 -515.21914 0 1314700 -515.21914 -515.21914 -1.3982254e-07 -2.4367061e-07 -1.1932558e-06 1.0174588e-06 -515.21914 0 1314711 -515.21914 -515.21914 -3.428502e-08 -1.4320512e-08 -2.0855838e-07 1.2002384e-07 -515.21914 0 Loop time of 0.693073 on 1 procs for 470 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.218805714 -515.219140311 -515.219140311 Force two-norm initial, final = 0.308183 2.20668e-09 Force max component initial, final = 0.294215 5.84887e-10 Final line search alpha, max atom move = 1 5.84887e-10 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56705 | 0.56705 | 0.56705 | 0.0 | 81.82 Neigh | 0.024205 | 0.024205 | 0.024205 | 0.0 | 3.49 Comm | 0.015589 | 0.015589 | 0.015589 | 0.0 | 2.25 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.07 Other | | 0.08567 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24858 ave 24858 max 24858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24858 Ave neighs/atom = 214.293 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314711 -515.20704 -515.20704 83.069974 1.288089 10.444711 237.47712 -515.20704 0 1314800 -515.20713 -515.20713 4.4547103 3.8950942 -6.3624386 15.831475 -515.20713 0 1314900 -515.20713 -515.20713 2.0384423 -1.5545172 5.2344434 2.4354005 -515.20713 0 1315000 -515.20713 -515.20713 -0.20471635 1.1316911 -0.9210784 -0.82476175 -515.20713 0 1315100 -515.20713 -515.20713 0.11079766 -0.12367462 0.15855035 0.29751725 -515.20713 0 1315200 -515.20713 -515.20713 0.00031913935 -0.00038957795 5.0293182e-06 0.0013419667 -515.20713 0 1315278 -515.20713 -515.20713 1.4942112e-05 1.1190111e-05 7.7525409e-06 2.5883685e-05 -515.20713 0 Loop time of 0.671465 on 1 procs for 567 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.207036823 -515.207133128 -515.207133128 Force two-norm initial, final = 0.189689 3.65853e-08 Force max component initial, final = 0.187696 2.04574e-08 Final line search alpha, max atom move = 1 2.04574e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57793 | 0.57793 | 0.57793 | 0.0 | 86.07 Neigh | 0.021007 | 0.021007 | 0.021007 | 0.0 | 3.13 Comm | 0.018366 | 0.018366 | 0.018366 | 0.0 | 2.74 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.07 Other | | 0.05357 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24862 ave 24862 max 24862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24862 Ave neighs/atom = 214.328 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315278 -515.21939 -515.21939 14.078886 16.130155 -59.508087 85.614589 -515.21939 0 1315300 -515.21943 -515.21943 -8.0909022 -17.685989 10.039342 -16.62606 -515.21943 0 1315400 -515.21943 -515.21943 -0.20540191 -0.7216558 0.074172803 0.031277275 -515.21943 0 1315500 -515.21943 -515.21943 0.1118015 0.21082121 0.0088623534 0.11572094 -515.21943 0 1315600 -515.21943 -515.21943 -0.064232798 -0.27129972 -0.094441009 0.17304234 -515.21943 0 1315700 -515.21943 -515.21943 0.0027521883 -0.06570018 0.037043787 0.036912957 -515.21943 0 1315778 -515.21943 -515.21943 -0.0028163944 -0.0053283493 -0.0061420763 0.0030212423 -515.21943 0 Loop time of 0.686094 on 1 procs for 500 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.219394636 -515.219432528 -515.219432528 Force two-norm initial, final = 0.0897755 6.86581e-06 Force max component initial, final = 0.0676723 4.85504e-06 Final line search alpha, max atom move = 1 4.85504e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6204 | 0.6204 | 0.6204 | 0.0 | 90.43 Neigh | 0.003715 | 0.003715 | 0.003715 | 0.0 | 0.54 Comm | 0.01508 | 0.01508 | 0.01508 | 0.0 | 2.20 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.07 Other | | 0.04632 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24850 ave 24850 max 24850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24850 Ave neighs/atom = 214.224 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 : 1315778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315778 -515.25469 -515.25469 -45.943654 50.768043 -125.002 -63.597004 -515.25469 0 1315800 -515.25486 -515.25486 5.636757 5.3423274 6.3573253 5.2106184 -515.25486 0 1315900 -515.25486 -515.25486 -1.5148868 -0.90883137 -2.8983733 -0.73745584 -515.25486 0 1316000 -515.25486 -515.25486 -1.1621049 0.11302828 -1.9414663 -1.6578769 -515.25486 0 1316100 -515.25486 -515.25486 -0.16171775 -0.38735948 -0.31465616 0.21686239 -515.25486 0 1316200 -515.25486 -515.25486 -0.042908509 -0.074621379 -0.058488487 0.0043843381 -515.25486 0 1316300 -515.25486 -515.25486 0.00096503775 -0.00071055673 0.0033806799 0.00022499007 -515.25486 0 1316400 -515.25486 -515.25486 2.5828068e-08 8.4310222e-06 -2.3113026e-06 -6.0422353e-06 -515.25486 0 1316500 -515.25486 -515.25486 7.3789822e-07 7.2024709e-07 6.9057037e-07 8.0287722e-07 -515.25486 0 1316510 -515.25486 -515.25486 -1.1525407e-08 4.3991827e-07 -5.584668e-07 8.3972302e-08 -515.25486 0 Loop time of 0.86041 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.254693214 -515.254864106 -515.254864106 Force two-norm initial, final = 0.136657 6.90954e-10 Force max component initial, final = 0.0988058 4.41424e-10 Final line search alpha, max atom move = 1 4.41424e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76173 | 0.76173 | 0.76173 | 0.0 | 88.53 Neigh | 0.0041723 | 0.0041723 | 0.0041723 | 0.0 | 0.48 Comm | 0.022599 | 0.022599 | 0.022599 | 0.0 | 2.63 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.08 Other | | 0.07106 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24858 ave 24858 max 24858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24858 Ave neighs/atom = 214.293 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316510 -515.31041 -515.31041 -89.593536 111.99355 -185.99716 -194.777 -515.31041 0 1316600 -515.31083 -515.31083 7.7623031 4.3806096 12.365665 6.5406345 -515.31083 0 1316700 -515.31083 -515.31083 -0.2037527 0.022644859 -0.20620008 -0.42770286 -515.31083 0 1316800 -515.31083 -515.31083 -0.090370785 -0.20313908 0.061059539 -0.12903282 -515.31083 0 1316900 -515.31083 -515.31083 0.039758724 0.031494641 0.035004015 0.052777514 -515.31083 0 1317000 -515.31083 -515.31083 0.00022297413 -0.00031966262 0.00075625988 0.00023232515 -515.31083 0 1317100 -515.31083 -515.31083 -3.0782436e-07 -1.0003486e-06 7.0444813e-07 -6.2757266e-07 -515.31083 0 1317106 -515.31083 -515.31083 -4.173293e-07 8.4256555e-07 -1.4978587e-06 -5.9669474e-07 -515.31083 0 Loop time of 1.39209 on 1 procs for 596 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.310413285 -515.310834828 -515.310834828 Force two-norm initial, final = 0.251446 3.24643e-09 Force max component initial, final = 0.15395 1.18385e-09 Final line search alpha, max atom move = 1 1.18385e-09 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1885 | 1.1885 | 1.1885 | 0.0 | 85.37 Neigh | 0.017372 | 0.017372 | 0.017372 | 0.0 | 1.25 Comm | 0.051826 | 0.051826 | 0.051826 | 0.0 | 3.72 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.04 Other | | 0.1337 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 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 : 1317106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317106 -515.38243 -515.38243 -111.3206 204.78124 -241.42144 -297.3216 -515.38243 0 1317200 -515.3831 -515.3831 -0.0035210407 0.61565563 0.68853427 -1.314753 -515.3831 0 1317300 -515.3831 -515.3831 0.43695857 -0.8080826 0.21851961 1.9004387 -515.3831 0 1317400 -515.3831 -515.3831 0.12866088 -0.40419356 0.38365996 0.40651624 -515.3831 0 1317500 -515.3831 -515.3831 0.09057636 0.1236902 0.061513575 0.086525311 -515.3831 0 1317600 -515.3831 -515.3831 1.1232524e-05 -4.2251238e-05 -1.606688e-05 9.2015688e-05 -515.3831 0 1317614 -515.3831 -515.3831 6.0059144e-05 -7.9096557e-05 0.00019854242 6.0731565e-05 -515.3831 0 Loop time of 0.884785 on 1 procs for 508 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.382425084 -515.383101477 -515.383101477 Force two-norm initial, final = 0.364181 1.77871e-07 Force max component initial, final = 0.234979 1.56906e-07 Final line search alpha, max atom move = 1 1.56906e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77385 | 0.77385 | 0.77385 | 0.0 | 87.46 Neigh | 0.020923 | 0.020923 | 0.020923 | 0.0 | 2.36 Comm | 0.031291 | 0.031291 | 0.031291 | 0.0 | 3.54 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.06 Other | | 0.05803 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4771 ave 4771 max 4771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 1317614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317614 -515.46484 -515.46484 -115.05424 309.53061 -289.25663 -365.43669 -515.46484 0 1317700 -515.46567 -515.46567 4.1019052 -12.131696 14.708722 9.7286893 -515.46567 0 1317800 -515.46568 -515.46568 -0.42453703 -1.404871 -0.34632938 0.47758928 -515.46568 0 1317900 -515.46568 -515.46568 0.010163498 -0.12389239 -0.064048835 0.21843172 -515.46568 0 1318000 -515.46568 -515.46568 -0.0061013592 -0.011228325 0.01940097 -0.026476722 -515.46568 0 1318100 -515.46568 -515.46568 0.0042012513 0.0029523617 0.006516235 0.0031351571 -515.46568 0 1318200 -515.46568 -515.46568 9.7008453e-05 -3.7653576e-05 0.00011129839 0.00021738054 -515.46568 0 1318269 -515.46568 -515.46568 -1.1169242e-06 -4.6091922e-06 -8.6340969e-07 2.1218294e-06 -515.46568 0 Loop time of 0.874299 on 1 procs for 655 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.464837866 -515.465677209 -515.465677209 Force two-norm initial, final = 0.461206 4.13024e-09 Force max component initial, final = 0.288778 3.64133e-09 Final line search alpha, max atom move = 1 3.64133e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72529 | 0.72529 | 0.72529 | 0.0 | 82.96 Neigh | 0.049917 | 0.049917 | 0.049917 | 0.0 | 5.71 Comm | 0.021584 | 0.021584 | 0.021584 | 0.0 | 2.47 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.07 Other | | 0.07676 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318269 -515.5499 -515.5499 -104.43367 403.7268 -326.11238 -390.91543 -515.5499 0 1318300 -515.55066 -515.55066 -76.698111 -29.54952 -117.13636 -83.408454 -515.55066 0 1318400 -515.55074 -515.55074 -3.3070566 -11.398905 3.9317849 -2.4540495 -515.55074 0 1318500 -515.55075 -515.55075 -1.0076181 0.37672755 -2.1842491 -1.2153328 -515.55075 0 1318600 -515.55075 -515.55075 0.70100124 -0.17454901 1.2989164 0.97863635 -515.55075 0 1318700 -515.55075 -515.55075 0.063503328 0.071752831 0.18641371 -0.067656552 -515.55075 0 1318800 -515.55075 -515.55075 0.0001815848 0.0018797558 0.00022114923 -0.0015561506 -515.55075 0 1318900 -515.55075 -515.55075 0.00015355716 0.00041488604 4.1312481e-05 4.4729503e-06 -515.55075 0 1319000 -515.55075 -515.55075 -4.4777168e-08 -3.0122343e-08 1.3127508e-08 -1.1733667e-07 -515.55075 0 1319041 -515.55075 -515.55075 4.2600359e-08 -1.3577786e-08 1.1074042e-07 3.0638443e-08 -515.55075 0 Loop time of 1.33805 on 1 procs for 772 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.549897829 -515.550745794 -515.550745794 Force two-norm initial, final = 0.529116 1.37907e-10 Force max component initial, final = 0.318997 8.75017e-11 Final line search alpha, max atom move = 1 8.75017e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1457 | 1.1457 | 1.1457 | 0.0 | 85.62 Neigh | 0.043532 | 0.043532 | 0.043532 | 0.0 | 3.25 Comm | 0.042736 | 0.042736 | 0.042736 | 0.0 | 3.19 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.06 Other | | 0.1052 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319041 -515.62834 -515.62834 -81.023566 472.75887 -348.17558 -367.65399 -515.62834 0 1319100 -515.62902 -515.62902 7.5293827 33.042515 2.5532663 -13.007633 -515.62902 0 1319200 -515.62904 -515.62904 -0.8970449 -0.39461492 -2.6667876 0.37026777 -515.62904 0 1319300 -515.62904 -515.62904 -0.2000418 -0.31965267 -0.62748819 0.34701547 -515.62904 0 1319400 -515.62904 -515.62904 -0.38692846 -0.9381452 0.081813336 -0.30445351 -515.62904 0 1319500 -515.62904 -515.62904 -5.6122511e-05 1.6629728e-05 0.0010133741 -0.0011983714 -515.62904 0 1319600 -515.62904 -515.62904 -5.3946618e-06 -5.320846e-06 -7.1939022e-06 -3.6692372e-06 -515.62904 0 1319700 -515.62904 -515.62904 7.9326757e-10 -3.7608467e-09 5.272551e-09 8.6809838e-10 -515.62904 0 1319741 -515.62904 -515.62904 -1.4116072e-08 -9.9194871e-09 -2.6188652e-08 -6.2400761e-09 -515.62904 0 Loop time of 1.30225 on 1 procs for 700 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.628343881 -515.629037069 -515.629037069 Force two-norm initial, final = 0.558542 2.32916e-11 Force max component initial, final = 0.373499 2.06917e-11 Final line search alpha, max atom move = 1 2.06917e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0805 | 1.0805 | 1.0805 | 0.0 | 82.97 Neigh | 0.10308 | 0.10308 | 0.10308 | 0.0 | 7.92 Comm | 0.023077 | 0.023077 | 0.023077 | 0.0 | 1.77 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.05 Other | | 0.0948 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24920 ave 24920 max 24920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24920 Ave neighs/atom = 214.828 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319741 -515.69018 -515.69018 -48.31041 502.80309 -352.38823 -295.34609 -515.69018 0 1319800 -515.6906 -515.6906 49.244426 66.698585 8.669512 72.365183 -515.6906 0 1319900 -515.69061 -515.69061 -0.92392789 0.51172651 -0.22726996 -3.0562402 -515.69061 0 1320000 -515.69061 -515.69061 -0.51662212 -0.9376159 -0.60759568 -0.004654768 -515.69061 0 1320100 -515.69061 -515.69061 -1.8432764 -2.5111833 -1.8231059 -1.19554 -515.69061 0 1320200 -515.69061 -515.69061 -0.0045858956 -0.10754176 0.03399015 0.059793923 -515.69061 0 1320300 -515.69061 -515.69061 0.035563816 0.03925275 0.0470086 0.020430096 -515.69061 0 1320316 -515.69061 -515.69061 -0.0024448748 0.0058405807 -0.015827963 0.0026527575 -515.69061 0 Loop time of 0.835979 on 1 procs for 575 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.690177474 -515.690610878 -515.690610878 Force two-norm initial, final = 0.544478 1.37449e-05 Force max component initial, final = 0.397199 1.25051e-05 Final line search alpha, max atom move = 1 1.25051e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71916 | 0.71916 | 0.71916 | 0.0 | 86.03 Neigh | 0.030724 | 0.030724 | 0.030724 | 0.0 | 3.68 Comm | 0.01806 | 0.01806 | 0.01806 | 0.0 | 2.16 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.07 Other | | 0.06736 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24933 ave 24933 max 24933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24933 Ave neighs/atom = 214.94 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 : 1320316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320316 -515.72572 -515.72572 -10.571647 484.46831 -337.15984 -179.02342 -515.72572 0 1320400 -515.7259 -515.7259 4.2299781 8.3802262 -8.8014236 13.111132 -515.7259 0 1320500 -515.7259 -515.7259 -0.32914206 -0.66343741 -0.36435808 0.040369316 -515.7259 0 1320600 -515.7259 -515.7259 0.30332883 0.57080051 0.074978191 0.26420779 -515.7259 0 1320700 -515.7259 -515.7259 -0.19394397 -0.68021111 -0.11386595 0.21224514 -515.7259 0 1320800 -515.7259 -515.7259 -0.0083449355 -0.053060531 0.045995405 -0.017969681 -515.7259 0 1320900 -515.7259 -515.7259 -6.4745577e-05 -0.00050394817 -2.9214873e-05 0.00033892631 -515.7259 0 1321000 -515.7259 -515.7259 -7.8494551e-05 -2.8075348e-05 -0.00011435227 -9.3056031e-05 -515.7259 0 1321100 -515.7259 -515.7259 1.2241176e-08 1.2147323e-08 5.5139979e-09 1.9062208e-08 -515.7259 0 1321104 -515.7259 -515.7259 9.9618257e-10 -2.7324937e-08 -1.8442687e-08 4.8756172e-08 -515.7259 0 Loop time of 1.0218 on 1 procs for 788 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.725721253 -515.725900384 -515.725900384 Force two-norm initial, final = 0.489071 5.51582e-11 Force max component initial, final = 0.382693 3.85159e-11 Final line search alpha, max atom move = 1 3.85159e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89383 | 0.89383 | 0.89383 | 0.0 | 87.48 Neigh | 0.027511 | 0.027511 | 0.027511 | 0.0 | 2.69 Comm | 0.025521 | 0.025521 | 0.025521 | 0.0 | 2.50 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.07 Other | | 0.07406 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24934 ave 24934 max 24934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24934 Ave neighs/atom = 214.948 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321104 -515.72679 -515.72679 28.488452 415.9133 -302.73302 -27.714923 -515.72679 0 1321200 -515.72686 -515.72686 0.104749 0.83865068 0.99400623 -1.5184099 -515.72686 0 1321300 -515.72686 -515.72686 0.010311934 -0.051134229 0.058983674 0.023086357 -515.72686 0 1321400 -515.72686 -515.72686 0.0048100761 -0.0011506494 0.0028988658 0.012682012 -515.72686 0 1321500 -515.72686 -515.72686 0.00017771138 0.00017857364 0.00019288114 0.00016167936 -515.72686 0 1321509 -515.72686 -515.72686 -7.996774e-06 -8.0022815e-06 -7.4221176e-06 -8.5659228e-06 -515.72686 0 Loop time of 0.547215 on 1 procs for 405 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.726794374 -515.726857385 -515.726857385 Force two-norm initial, final = 0.407336 1.26434e-08 Force max component initial, final = 0.328532 6.76648e-09 Final line search alpha, max atom move = 1 6.76648e-09 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46685 | 0.46685 | 0.46685 | 0.0 | 85.31 Neigh | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.17 Comm | 0.027931 | 0.027931 | 0.027931 | 0.0 | 5.10 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.07 Other | | 0.05105 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24919 ave 24919 max 24919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24919 Ave neighs/atom = 214.819 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 : 1321509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321509 -515.68781 -515.68781 66.662725 304.15798 -251.54754 147.37774 -515.68781 0 1321600 -515.68802 -515.68802 -0.082276742 0.044696734 -0.14431542 -0.14721154 -515.68802 0 1321700 -515.68802 -515.68802 0.1972453 0.18609324 0.23283963 0.17280304 -515.68802 0 1321800 -515.68802 -515.68802 -0.032310243 -0.12021654 -0.13076414 0.15404996 -515.68802 0 1321900 -515.68802 -515.68802 0.0028245332 0.0041458663 0.0018227346 0.0025049988 -515.68802 0 1322000 -515.68802 -515.68802 -2.4695561e-07 -3.5711697e-06 -2.2615063e-06 5.0918092e-06 -515.68802 0 1322026 -515.68802 -515.68802 1.7677199e-05 2.4748634e-05 2.1503572e-05 6.7793912e-06 -515.68802 0 Loop time of 0.5874 on 1 procs for 517 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.687809261 -515.688015351 -515.688015351 Force two-norm initial, final = 0.339699 2.65038e-08 Force max component initial, final = 0.240259 1.9548e-08 Final line search alpha, max atom move = 1 1.9548e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51739 | 0.51739 | 0.51739 | 0.0 | 88.08 Neigh | 0.0071442 | 0.0071442 | 0.0071442 | 0.0 | 1.22 Comm | 0.015307 | 0.015307 | 0.015307 | 0.0 | 2.61 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.07 Other | | 0.04702 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24897 ave 24897 max 24897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24897 Ave neighs/atom = 214.629 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 : 1322026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322026 -515.60663 -515.60663 102.19917 162.48341 -189.97022 334.08431 -515.60663 0 1322100 -515.60731 -515.60731 7.7356917 23.469164 -12.00184 11.739751 -515.60731 0 1322200 -515.60732 -515.60732 0.36325321 0.49574994 0.96550535 -0.37149568 -515.60732 0 1322300 -515.60732 -515.60732 0.86672254 0.099864292 0.49798684 2.0023165 -515.60732 0 1322400 -515.60732 -515.60732 -0.052841763 -0.045749934 -0.11661775 0.0038423931 -515.60732 0 1322500 -515.60732 -515.60732 0.0056020775 0.0059103196 0.0064333274 0.0044625856 -515.60732 0 1322600 -515.60732 -515.60732 1.6299792e-05 -6.4654968e-05 -0.00029557919 0.00040913354 -515.60732 0 1322607 -515.60732 -515.60732 -0.00023484112 -0.00050439337 -4.3120398e-05 -0.00015700958 -515.60732 0 Loop time of 0.731163 on 1 procs for 581 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.606628636 -515.607315828 -515.607315828 Force two-norm initial, final = 0.352878 4.19971e-07 Force max component initial, final = 0.263912 3.98473e-07 Final line search alpha, max atom move = 1 3.98473e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62279 | 0.62279 | 0.62279 | 0.0 | 85.18 Neigh | 0.035759 | 0.035759 | 0.035759 | 0.0 | 4.89 Comm | 0.018295 | 0.018295 | 0.018295 | 0.0 | 2.50 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.08 Other | | 0.05365 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24877 ave 24877 max 24877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24877 Ave neighs/atom = 214.457 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 : 1322607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322607 -515.48508 -515.48508 135.48026 10.479712 -126.07102 522.0321 -515.48508 0 1322700 -515.4866 -515.4866 7.8914903 7.666593 4.0690425 11.938835 -515.4866 0 1322800 -515.4866 -515.4866 1.701812 5.6321888 0.082345912 -0.60909871 -515.4866 0 1322900 -515.4866 -515.4866 -1.2713977 -1.2378852 -2.0895172 -0.4867907 -515.4866 0 1323000 -515.4866 -515.4866 0.03102992 -0.12599544 0.043202121 0.17588308 -515.4866 0 1323100 -515.4866 -515.4866 0.00044625276 0.0012644307 -0.0025423013 0.0026166289 -515.4866 0 1323200 -515.4866 -515.4866 0.00083572468 0.0010584828 0.00091850698 0.00053018427 -515.4866 0 1323212 -515.4866 -515.4866 0.00010596483 -0.00013730704 0.00098984952 -0.00053464799 -515.4866 0 Loop time of 0.862978 on 1 procs for 605 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.485077099 -515.486602771 -515.486602771 Force two-norm initial, final = 0.462212 8.99135e-07 Force max component initial, final = 0.412422 7.82141e-07 Final line search alpha, max atom move = 1 7.82141e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76019 | 0.76019 | 0.76019 | 0.0 | 88.09 Neigh | 0.022856 | 0.022856 | 0.022856 | 0.0 | 2.65 Comm | 0.019968 | 0.019968 | 0.019968 | 0.0 | 2.31 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.07 Other | | 0.05926 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24865 ave 24865 max 24865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24865 Ave neighs/atom = 214.353 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 : 1323212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323212 -515.32895 -515.32895 172.21766 -124.87333 -63.547744 705.07407 -515.32895 0 1323300 -515.33163 -515.33163 -18.477334 -2.3679365 -4.4337863 -48.630279 -515.33163 0 1323400 -515.33164 -515.33164 -2.9243632 1.9183298 -9.2146841 -1.4767354 -515.33164 0 1323500 -515.33164 -515.33164 -0.77720479 -2.0687356 -2.4558832 2.1930044 -515.33164 0 1323600 -515.33164 -515.33164 0.12498272 0.13041344 -0.21989553 0.46443026 -515.33164 0 1323700 -515.33164 -515.33164 0.035237088 0.0025838125 0.089119279 0.014008172 -515.33164 0 1323800 -515.33164 -515.33164 -0.050848087 0.030061433 -0.059375057 -0.12323064 -515.33164 0 1323900 -515.33164 -515.33164 0.00014933165 0.0011296515 -0.0010137435 0.00033208686 -515.33164 0 1324000 -515.33164 -515.33164 1.5398655e-07 2.7460366e-06 1.3672252e-06 -3.6513022e-06 -515.33164 0 1324100 -515.33164 -515.33164 3.0793061e-08 1.6698311e-08 2.1854963e-08 5.382591e-08 -515.33164 0 1324106 -515.33164 -515.33164 1.3704596e-09 1.8245575e-09 9.8309814e-09 -7.54416e-09 -515.33164 0 Loop time of 1.48241 on 1 procs for 894 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.328953187 -515.331642884 -515.331642884 Force two-norm initial, final = 0.615084 1.12718e-11 Force max component initial, final = 0.55711 7.76922e-12 Final line search alpha, max atom move = 1 7.76922e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2868 | 1.2868 | 1.2868 | 0.0 | 86.80 Neigh | 0.031236 | 0.031236 | 0.031236 | 0.0 | 2.11 Comm | 0.042983 | 0.042983 | 0.042983 | 0.0 | 2.90 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.06 Other | | 0.1203 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24849 ave 24849 max 24849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24849 Ave neighs/atom = 214.216 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324106 -515.14754 -515.14754 214.94996 -221.08904 -6.3414892 872.28041 -515.14754 0 1324200 -515.15157 -515.15157 19.060409 26.238756 -15.415715 46.358185 -515.15157 0 1324300 -515.15161 -515.15161 2.2351613 3.0706461 5.1714639 -1.5366261 -515.15161 0 1324400 -515.15161 -515.15161 0.43491558 -0.069838302 -0.32953647 1.7041215 -515.15161 0 1324500 -515.15161 -515.15161 0.080325804 0.076323165 0.051518368 0.11313588 -515.15161 0 1324600 -515.15161 -515.15161 0.004808569 0.0046438867 0.0064687644 0.0033130559 -515.15161 0 1324700 -515.15161 -515.15161 3.9135235e-05 2.734643e-05 -0.00021042435 0.00030048363 -515.15161 0 1324743 -515.15161 -515.15161 -1.8113153e-05 3.1891747e-05 -4.4218868e-05 -4.2012339e-05 -515.15161 0 Loop time of 0.797137 on 1 procs for 637 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 = -515.147539504 -515.15161246 -515.15161246 Force two-norm initial, final = 0.764621 5.4625e-08 Force max component initial, final = 0.689365 3.49534e-08 Final line search alpha, max atom move = 1 3.49534e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66922 | 0.66922 | 0.66922 | 0.0 | 83.95 Neigh | 0.040224 | 0.040224 | 0.040224 | 0.0 | 5.05 Comm | 0.022259 | 0.022259 | 0.022259 | 0.0 | 2.79 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.08 Other | | 0.06471 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24855 ave 24855 max 24855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24855 Ave neighs/atom = 214.267 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324743 -514.95261 -514.95261 264.11428 -262.39729 41.751587 1012.9885 -514.95261 0 1324800 -514.95795 -514.95795 -4.9502819 3.374478 -6.9966435 -11.22868 -514.95795 0 1324900 -514.95812 -514.95812 0.79900476 8.0805018 0.83349273 -6.5169802 -514.95812 0 1325000 -514.95812 -514.95812 -0.34338331 0.13961927 -0.78168784 -0.38808136 -514.95812 0 1325100 -514.95812 -514.95812 -0.0025133335 -0.089961805 0.036066387 0.046355418 -514.95812 0 1325150 -514.95812 -514.95812 0.00034184704 0.0003769401 -0.0020204026 0.0026690037 -514.95812 0 Loop time of 1.01651 on 1 procs for 407 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.95260712 -514.958123541 -514.958123541 Force two-norm initial, final = 0.88554 1.16521e-05 Force max component initial, final = 0.800788 2.24657e-06 Final line search alpha, max atom move = 1 2.24657e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87248 | 0.87248 | 0.87248 | 0.0 | 85.83 Neigh | 0.065925 | 0.065925 | 0.065925 | 0.0 | 6.49 Comm | 0.016537 | 0.016537 | 0.016537 | 0.0 | 1.63 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.04 Other | | 0.06107 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24808 ave 24808 max 24808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24808 Ave neighs/atom = 213.862 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325150 -514.7572 -514.7572 320.54358 -239.4436 79.390292 1121.6841 -514.7572 0 1325200 -514.76374 -514.76374 -132.30791 -168.36895 -23.866839 -204.68793 -514.76374 0 1325300 -514.76404 -514.76404 -3.1825645 -3.6720552 -1.771371 -4.1042671 -514.76404 0 1325400 -514.76404 -514.76404 -2.4322319 -5.0062237 -4.2285373 1.9380652 -514.76404 0 1325500 -514.76404 -514.76404 -3.2993544 1.7750172 -4.5816533 -7.0914271 -514.76404 0 1325600 -514.76405 -514.76405 0.60300475 1.3974755 -1.9453554 2.3568942 -514.76405 0 1325700 -514.76405 -514.76405 -0.041586805 0.066000716 -0.15817253 -0.032588605 -514.76405 0 1325800 -514.76405 -514.76405 0.0020702702 0.021613381 -0.009953786 -0.0054487841 -514.76405 0 1325900 -514.76405 -514.76405 -0.0001097797 -0.00014272455 -8.4026114e-05 -0.00010258845 -514.76405 0 1325961 -514.76405 -514.76405 1.1706991e-07 -3.4219929e-06 1.3545189e-06 2.4186837e-06 -514.76405 0 Loop time of 1.29471 on 1 procs for 811 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 = -514.757203491 -514.764047343 -514.764047343 Force two-norm initial, final = 0.968606 3.52136e-09 Force max component initial, final = 0.887044 2.70795e-09 Final line search alpha, max atom move = 1 2.70795e-09 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0845 | 1.0845 | 1.0845 | 0.0 | 83.77 Neigh | 0.056493 | 0.056493 | 0.056493 | 0.0 | 4.36 Comm | 0.034071 | 0.034071 | 0.034071 | 0.0 | 2.63 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.07 Other | | 0.1185 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24776 ave 24776 max 24776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24776 Ave neighs/atom = 213.586 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325961 -514.57424 -514.57424 376.10009 -159.10776 106.87538 1180.5327 -514.57424 0 1326000 -514.58127 -514.58127 -110.90021 44.551914 -331.72142 -45.531116 -514.58127 0 1326100 -514.58201 -514.58201 13.375525 23.311696 14.19279 2.6220882 -514.58201 0 1326200 -514.58201 -514.58201 -3.1128677 -10.699496 -5.3229362 6.6838287 -514.58201 0 1326300 -514.58201 -514.58201 -0.46817243 -0.010727808 -2.7891074 1.3953179 -514.58201 0 1326400 -514.58201 -514.58201 0.0020880759 -0.011684452 -0.002563487 0.020512167 -514.58201 0 1326479 -514.58201 -514.58201 -0.0030129358 -0.014836761 0.0010303377 0.004767616 -514.58201 0 Loop time of 1.23182 on 1 procs for 518 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.574243923 -514.582014058 -514.582014058 Force two-norm initial, final = 1.0046 1.24643e-05 Force max component initial, final = 0.934034 1.17473e-05 Final line search alpha, max atom move = 1 1.17473e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96614 | 0.96614 | 0.96614 | 0.0 | 78.43 Neigh | 0.15393 | 0.15393 | 0.15393 | 0.0 | 12.50 Comm | 0.053169 | 0.053169 | 0.053169 | 0.0 | 4.32 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.04 Other | | 0.05791 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24784 ave 24784 max 24784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24784 Ave neighs/atom = 213.655 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326479 -514.41461 -514.41461 412.6729 -50.406844 118.99591 1169.4296 -514.41461 0 1326500 -514.42109 -514.42109 -135.59307 -313.64108 -350.59381 257.45568 -514.42109 0 1326600 -514.42253 -514.42253 -0.64292002 -3.9034524 0.9494326 1.0252597 -514.42253 0 1326700 -514.42254 -514.42254 0.34777232 -4.798878 5.588654 0.25354095 -514.42254 0 1326800 -514.42254 -514.42254 0.28683051 -0.65067862 -1.3794668 2.890637 -514.42254 0 1326900 -514.42254 -514.42254 -0.1375698 -0.12854998 -0.16963508 -0.11452433 -514.42254 0 1327000 -514.42254 -514.42254 0.00023539051 0.0029800085 0.00210702 -0.0043808569 -514.42254 0 1327100 -514.42254 -514.42254 0.00033048793 0.00054607869 0.00045242826 -7.0431535e-06 -514.42254 0 1327200 -514.42254 -514.42254 -4.7946783e-06 7.6006987e-06 -1.6941154e-05 -5.0435792e-06 -514.42254 0 1327257 -514.42254 -514.42254 -3.3321517e-08 -4.0168719e-08 -3.0070972e-08 -2.9724861e-08 -514.42254 0 Loop time of 1.50877 on 1 procs for 778 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.414605983 -514.422538441 -514.422538441 Force two-norm initial, final = 0.985572 7.0944e-11 Force max component initial, final = 0.925807 3.18241e-11 Final line search alpha, max atom move = 1 3.18241e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2246 | 1.2246 | 1.2246 | 0.0 | 81.16 Neigh | 0.11872 | 0.11872 | 0.11872 | 0.0 | 7.87 Comm | 0.068519 | 0.068519 | 0.068519 | 0.0 | 4.54 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.05 Other | | 0.09603 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24784 ave 24784 max 24784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24784 Ave neighs/atom = 213.655 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327257 -514.28525 -514.28525 415.58714 53.537908 111.98339 1081.2401 -514.28525 0 1327300 -514.29186 -514.29186 83.998876 278.29213 48.123178 -74.418681 -514.29186 0 1327400 -514.29236 -514.29236 -1.9709005 5.9384235 -9.4312854 -2.4198395 -514.29236 0 1327500 -514.29237 -514.29237 -2.446133 -0.85421638 -8.1248428 1.6406602 -514.29237 0 1327600 -514.29237 -514.29237 -0.032165657 -0.032489535 -0.039086513 -0.024920921 -514.29237 0 1327700 -514.29237 -514.29237 -0.035750244 -0.019237915 -0.054823187 -0.03318963 -514.29237 0 1327800 -514.29237 -514.29237 1.2117668e-06 4.6258454e-06 1.7413033e-06 -2.7318483e-06 -514.29237 0 1327900 -514.29237 -514.29237 -5.0691885e-07 -6.1460654e-07 -4.869683e-07 -4.1918171e-07 -514.29237 0 1327951 -514.29237 -514.29237 7.5822221e-09 4.71546e-08 -1.9177884e-08 -5.2300501e-09 -514.29237 0 Loop time of 1.13625 on 1 procs for 694 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.285251998 -514.292366118 -514.292366118 Force two-norm initial, final = 0.909154 4.35011e-11 Force max component initial, final = 0.856584 3.73834e-11 Final line search alpha, max atom move = 1 3.73834e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88479 | 0.88479 | 0.88479 | 0.0 | 77.87 Neigh | 0.085402 | 0.085402 | 0.085402 | 0.0 | 7.52 Comm | 0.068958 | 0.068958 | 0.068958 | 0.0 | 6.07 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.06 Other | | 0.09631 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24768 ave 24768 max 24768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24768 Ave neighs/atom = 213.517 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327951 -514.18854 -514.18854 381.24732 130.70458 90.738976 922.29839 -514.18854 0 1328000 -514.19355 -514.19355 11.355766 83.719633 -48.361261 -1.2910726 -514.19355 0 1328100 -514.19397 -514.19397 -8.0830833 -30.232932 13.796337 -7.8126546 -514.19397 0 1328200 -514.19398 -514.19398 1.4981717 0.63237262 2.1880254 1.6741169 -514.19398 0 1328300 -514.19398 -514.19398 0.0099584457 -0.048934654 0.055250512 0.023559479 -514.19398 0 1328400 -514.19398 -514.19398 1.413052e-05 4.5570075e-05 9.4026869e-05 -9.7205384e-05 -514.19398 0 1328500 -514.19398 -514.19398 1.6998713e-06 -1.4635519e-05 2.0163832e-05 -4.2869877e-07 -514.19398 0 1328600 -514.19398 -514.19398 2.161518e-08 1.0271998e-07 -2.8993773e-08 -8.8806655e-09 -514.19398 0 1328679 -514.19398 -514.19398 -8.8749566e-09 1.9193459e-08 -1.6321687e-08 -2.9496642e-08 -514.19398 0 Loop time of 1.03225 on 1 procs for 728 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.188542785 -514.19397922 -514.19397922 Force two-norm initial, final = 0.77959 3.09065e-11 Force max component initial, final = 0.7312 2.33874e-11 Final line search alpha, max atom move = 1 2.33874e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86017 | 0.86017 | 0.86017 | 0.0 | 83.33 Neigh | 0.07387 | 0.07387 | 0.07387 | 0.0 | 7.16 Comm | 0.024646 | 0.024646 | 0.024646 | 0.0 | 2.39 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.07 Other | | 0.07275 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24760 ave 24760 max 24760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24760 Ave neighs/atom = 213.448 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328679 -514.12314 -514.12314 311.60195 164.51125 63.35786 706.93674 -514.12314 0 1328700 -514.12564 -514.12564 -75.296906 -175.22114 -190.64315 139.97357 -514.12564 0 1328800 -514.12647 -514.12647 -6.8438245 -9.836001 -3.7676422 -6.9278304 -514.12647 0 1328900 -514.12648 -514.12648 -2.4102419 -5.3392199 -1.547583 -0.34392286 -514.12648 0 1329000 -514.12648 -514.12648 -0.881161 -3.9738248 1.0355062 0.29483561 -514.12648 0 1329100 -514.12648 -514.12648 -1.4218056 -0.5978899 -0.26736548 -3.4001615 -514.12648 0 1329200 -514.12648 -514.12648 0.44250784 0.4816326 0.5862849 0.25960604 -514.12648 0 1329300 -514.12648 -514.12648 0.04557177 0.018661259 0.043381573 0.074672479 -514.12648 0 1329400 -514.12648 -514.12648 -0.014769752 -0.014511174 -0.016512149 -0.013285935 -514.12648 0 1329500 -514.12648 -514.12648 -3.596122e-06 -1.7244528e-06 2.7303484e-05 -3.6367397e-05 -514.12648 0 1329593 -514.12648 -514.12648 -1.2354227e-07 -4.7678069e-08 -5.0449665e-08 -2.7249909e-07 -514.12648 0 Loop time of 1.23671 on 1 procs for 914 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.123139876 -514.126481912 -514.126481912 Force two-norm initial, final = 0.605116 2.67935e-10 Force max component initial, final = 0.560848 2.16208e-10 Final line search alpha, max atom move = 1 2.16208e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0855 | 1.0855 | 1.0855 | 0.0 | 87.77 Neigh | 0.032378 | 0.032378 | 0.032378 | 0.0 | 2.62 Comm | 0.029835 | 0.029835 | 0.029835 | 0.0 | 2.41 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.07 Other | | 0.088 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24752 ave 24752 max 24752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24752 Ave neighs/atom = 213.379 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329593 -514.08595 -514.08595 208.97313 141.92173 34.132364 450.86529 -514.08595 0 1329600 -514.08659 -514.08659 -18.897413 -108.62978 -62.277858 114.2154 -514.08659 0 1329700 -514.08736 -514.08736 1.0532855 8.6923953 -1.4179353 -4.1146036 -514.08736 0 1329800 -514.08737 -514.08737 0.48892802 0.018238249 2.0917636 -0.64321782 -514.08737 0 1329900 -514.08737 -514.08737 0.029711563 -0.0024223288 0.11414184 -0.02258482 -514.08737 0 1330000 -514.08737 -514.08737 0.0052732795 -0.020174032 0.0094393022 0.026554568 -514.08737 0 1330100 -514.08737 -514.08737 6.6566618e-06 5.5371757e-06 1.7858739e-05 -3.4259293e-06 -514.08737 0 1330196 -514.08737 -514.08737 -2.3522375e-08 1.3823722e-09 -2.6810657e-08 -4.5138841e-08 -514.08737 0 Loop time of 0.763667 on 1 procs for 603 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.085953655 -514.087369933 -514.087369933 Force two-norm initial, final = 0.392583 1.46703e-10 Force max component initial, final = 0.357899 3.58339e-11 Final line search alpha, max atom move = 1 3.58339e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64819 | 0.64819 | 0.64819 | 0.0 | 84.88 Neigh | 0.026219 | 0.026219 | 0.026219 | 0.0 | 3.43 Comm | 0.018929 | 0.018929 | 0.018929 | 0.0 | 2.48 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.07 Other | | 0.06966 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24736 ave 24736 max 24736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24736 Ave neighs/atom = 213.241 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330196 -514.07392 -514.07392 80.903718 67.329995 4.1373426 171.24382 -514.07392 0 1330200 -514.07396 -514.07396 -136.75968 -320.34461 -210.84814 120.91372 -514.07396 0 1330300 -514.07414 -514.07414 -9.409304 -16.595764 -1.4696254 -10.162523 -514.07414 0 1330400 -514.07415 -514.07415 -1.8414792 2.26943 -3.7104542 -4.0834134 -514.07415 0 1330500 -514.07415 -514.07415 3.7325952 2.1295091 3.2668734 5.8014029 -514.07415 0 1330600 -514.07415 -514.07415 -0.076739993 0.048644359 -0.40928129 0.13041696 -514.07415 0 1330700 -514.07415 -514.07415 0.011220756 0.072360024 -0.096184318 0.057486561 -514.07415 0 1330800 -514.07415 -514.07415 0.00060165546 -0.0027453214 0.00058898134 0.0039613064 -514.07415 0 1330900 -514.07415 -514.07415 5.3912815e-06 1.0707106e-05 -1.1997285e-05 1.7464024e-05 -514.07415 0 1330962 -514.07415 -514.07415 -9.0082092e-10 -1.5639436e-08 2.5129244e-08 -1.219227e-08 -514.07415 0 Loop time of 0.973184 on 1 procs for 766 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.07391815 -514.074150943 -514.074150943 Force two-norm initial, final = 0.152667 1.02087e-09 Force max component initial, final = 0.135987 2.56408e-10 Final line search alpha, max atom move = 1 2.56408e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84381 | 0.84381 | 0.84381 | 0.0 | 86.71 Neigh | 0.031513 | 0.031513 | 0.031513 | 0.0 | 3.24 Comm | 0.024875 | 0.024875 | 0.024875 | 0.0 | 2.56 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.07 Other | | 0.07212 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24717 ave 24717 max 24717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24717 Ave neighs/atom = 213.078 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330962 -514.08552 -514.08552 -56.606132 -30.93489 -25.470694 -113.41281 -514.08552 0 1331000 -514.08565 -514.08565 -2.0064678 -16.838731 13.493539 -2.6742116 -514.08565 0 1331100 -514.08567 -514.08567 -8.879879 -21.646839 -1.9578492 -3.0349488 -514.08567 0 1331200 -514.08567 -514.08567 0.093435256 0.033649182 -0.049723624 0.29638021 -514.08567 0 1331300 -514.08567 -514.08567 0.020833264 0.066785959 0.011710676 -0.015996842 -514.08567 0 1331400 -514.08567 -514.08567 -0.00086829722 -0.0012370566 -0.0010588337 -0.00030900127 -514.08567 0 1331499 -514.08567 -514.08567 1.7183197e-06 -9.7977558e-05 7.1937993e-05 3.1194524e-05 -514.08567 0 Loop time of 0.802291 on 1 procs for 537 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.085522504 -514.085670995 -514.085670995 Force two-norm initial, final = 0.102546 1.1598e-07 Force max component initial, final = 0.0900756 7.78094e-08 Final line search alpha, max atom move = 1 7.78094e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67336 | 0.67336 | 0.67336 | 0.0 | 83.93 Neigh | 0.033391 | 0.033391 | 0.033391 | 0.0 | 4.16 Comm | 0.018666 | 0.018666 | 0.018666 | 0.0 | 2.33 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.012672 | 0.012672 | 0.012672 | 0.0 | 1.58 Other | | 0.06409 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24715 ave 24715 max 24715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24715 Ave neighs/atom = 213.06 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331499 -514.12148 -514.12148 -187.08122 -119.21221 -54.348829 -387.68261 -514.12148 0 1331500 -514.1215 -514.1215 62.218546 84.828185 117.221 -15.393542 -514.1215 0 1331600 -514.1226 -514.1226 -19.331905 61.557904 -55.625738 -63.92788 -514.1226 0 1331700 -514.12264 -514.12264 4.0366679 5.2990955 4.0108051 2.8001031 -514.12264 0 1331800 -514.12264 -514.12264 -0.27821813 -2.5652152 1.6314742 0.099086601 -514.12264 0 1331900 -514.12265 -514.12265 -0.3404858 -1.5868406 1.2602437 -0.69486041 -514.12265 0 1332000 -514.12265 -514.12265 -0.013067594 0.033924443 0.12602037 -0.1991476 -514.12265 0 1332100 -514.12265 -514.12265 -0.027535337 -0.020210907 -0.024611446 -0.037783658 -514.12265 0 1332142 -514.12265 -514.12265 -0.00054194291 -0.020930579 -0.01138891 0.03069366 -514.12265 0 Loop time of 0.876352 on 1 procs for 643 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.121483502 -514.122646084 -514.122646084 Force two-norm initial, final = 0.340896 4.01739e-05 Force max component initial, final = 0.307875 2.43736e-05 Final line search alpha, max atom move = 1 2.43736e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73042 | 0.73042 | 0.73042 | 0.0 | 83.35 Neigh | 0.046902 | 0.046902 | 0.046902 | 0.0 | 5.35 Comm | 0.02227 | 0.02227 | 0.02227 | 0.0 | 2.54 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.07 Other | | 0.07601 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24719 ave 24719 max 24719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24719 Ave neighs/atom = 213.095 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332142 -514.18424 -514.18424 -296.5942 -167.02352 -81.821146 -640.93793 -514.18424 0 1332200 -514.18689 -514.18689 143.79647 107.4985 150.70208 173.18884 -514.18689 0 1332300 -514.1872 -514.1872 -3.0342781 -1.38414 2.2501748 -9.968869 -514.1872 0 1332400 -514.1872 -514.1872 1.531591 2.0454135 2.4786696 0.07068981 -514.1872 0 1332500 -514.1872 -514.1872 -0.64788128 -0.59708402 -0.83567507 -0.51088473 -514.1872 0 1332600 -514.1872 -514.1872 0.010863967 -0.018047161 0.024748982 0.02589008 -514.1872 0 1332700 -514.1872 -514.1872 0.0049978095 0.0047648564 0.0025804755 0.0076480967 -514.1872 0 1332800 -514.1872 -514.1872 0.00072440657 0.0019339981 0.00014211347 9.7108162e-05 -514.1872 0 1332900 -514.1872 -514.1872 4.8083349e-05 5.3462115e-05 4.3557619e-05 4.7230314e-05 -514.1872 0 1332950 -514.1872 -514.1872 3.4396044e-08 9.8428011e-07 4.5955001e-07 -1.340642e-06 -514.1872 0 Loop time of 1.35248 on 1 procs for 808 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.184235463 -514.187198325 -514.187198325 Force two-norm initial, final = 0.555639 1.52584e-09 Force max component initial, final = 0.508823 1.0642e-09 Final line search alpha, max atom move = 1 1.0642e-09 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.102 | 1.102 | 1.102 | 0.0 | 81.48 Neigh | 0.082759 | 0.082759 | 0.082759 | 0.0 | 6.12 Comm | 0.062944 | 0.062944 | 0.062944 | 0.0 | 4.65 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.07 Other | | 0.1038 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24723 ave 24723 max 24723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24723 Ave neighs/atom = 213.129 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332950 -514.27674 -514.27674 -382.78431 -165.95123 -107.37391 -875.02779 -514.27674 0 1333000 -514.28137 -514.28137 94.412934 106.70557 61.546256 114.98697 -514.28137 0 1333100 -514.28185 -514.28185 -3.9200213 -8.904198 11.39033 -14.246195 -514.28185 0 1333200 -514.28188 -514.28188 -1.9047791 -4.3553982 -3.9115496 2.5526103 -514.28188 0 1333300 -514.28188 -514.28188 -1.8241882 -2.0221532 1.6821575 -5.1325689 -514.28188 0 1333400 -514.28189 -514.28189 -0.015591634 -0.003823429 0.02419125 -0.067142723 -514.28189 0 1333474 -514.28189 -514.28189 -0.00010261682 0.0003091167 -0.0001437468 -0.00047322036 -514.28189 0 Loop time of 1.06683 on 1 procs for 524 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.276738228 -514.281886077 -514.281886077 Force two-norm initial, final = 0.747067 1.73154e-06 Force max component initial, final = 0.694293 4.8407e-07 Final line search alpha, max atom move = 1 4.8407e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83795 | 0.83795 | 0.83795 | 0.0 | 78.55 Neigh | 0.11537 | 0.11537 | 0.11537 | 0.0 | 10.81 Comm | 0.02442 | 0.02442 | 0.02442 | 0.0 | 2.29 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.05 Other | | 0.08838 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24731 ave 24731 max 24731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24731 Ave neighs/atom = 213.198 Neighbor list builds = 144 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333474 -514.40129 -514.40129 -449.05827 -130.36599 -129.60024 -1087.2086 -514.40129 0 1333500 -514.40743 -514.40743 -35.912106 18.037267 -41.168954 -84.604631 -514.40743 0 1333600 -514.40853 -514.40853 -12.747938 -0.56493612 -17.791482 -19.887396 -514.40853 0 1333700 -514.40857 -514.40857 0.95160119 0.98786849 1.011534 0.85540105 -514.40857 0 1333800 -514.40857 -514.40857 -0.37701184 -0.22756359 -0.095630652 -0.80784129 -514.40857 0 1333866 -514.40857 -514.40857 -0.0098913559 0.0062931108 -0.027394437 -0.0085727418 -514.40857 0 Loop time of 0.608635 on 1 procs for 392 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.401294189 -514.408568948 -514.408568948 Force two-norm initial, final = 0.91782 2.76608e-05 Force max component initial, final = 0.862078 2.1707e-05 Final line search alpha, max atom move = 1 2.1707e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48629 | 0.48629 | 0.48629 | 0.0 | 79.90 Neigh | 0.062569 | 0.062569 | 0.062569 | 0.0 | 10.28 Comm | 0.017121 | 0.017121 | 0.017121 | 0.0 | 2.81 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.07 Other | | 0.04215 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24739 ave 24739 max 24739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24739 Ave neighs/atom = 213.267 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333866 -514.5578 -514.5578 -484.44994 -60.510296 -141.09412 -1251.7454 -514.5578 0 1333900 -514.5652 -514.5652 -0.93723161 -153.87651 24.570884 126.49393 -514.5652 0 1334000 -514.56652 -514.56652 58.013081 117.35167 7.328948 49.358625 -514.56652 0 1334100 -514.56654 -514.56654 1.7953831 2.1170485 3.8820985 -0.61299761 -514.56654 0 1334200 -514.56654 -514.56654 -0.027663453 -0.42244979 0.57382149 -0.23436206 -514.56654 0 1334300 -514.56654 -514.56654 0.0098040161 0.0085630433 0.012673349 0.0081756566 -514.56654 0 1334400 -514.56654 -514.56654 2.590316e-06 -0.00011960113 9.6346118e-05 3.1025964e-05 -514.56654 0 1334500 -514.56654 -514.56654 -3.8459317e-07 -2.116866e-06 1.3844237e-06 -4.2133721e-07 -514.56654 0 1334590 -514.56654 -514.56654 -2.7093408e-08 -4.2188087e-08 -1.6760404e-08 -2.2331733e-08 -514.56654 0 Loop time of 0.896867 on 1 procs for 724 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 = -514.55779955 -514.566539295 -514.566539295 Force two-norm initial, final = 1.04911 5.61158e-11 Force max component initial, final = 0.991813 3.3402e-11 Final line search alpha, max atom move = 1 3.3402e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73828 | 0.73828 | 0.73828 | 0.0 | 82.32 Neigh | 0.05844 | 0.05844 | 0.05844 | 0.0 | 6.52 Comm | 0.026047 | 0.026047 | 0.026047 | 0.0 | 2.90 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.08 Other | | 0.07325 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24767 ave 24767 max 24767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24767 Ave neighs/atom = 213.509 Neighbor list builds = 108 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334590 -514.74181 -514.74181 -480.38007 36.779486 -134.84046 -1343.0792 -514.74181 0 1334600 -514.748 -514.748 -83.626336 -269.79512 97.734412 -78.818297 -514.748 0 1334700 -514.75087 -514.75087 -4.426529 -15.736065 23.465972 -21.009493 -514.75087 0 1334800 -514.75092 -514.75092 -0.37981228 0.11427956 2.5728828 -3.8265992 -514.75092 0 1334900 -514.75092 -514.75092 -0.5354337 0.24157739 -1.6750702 -0.17280834 -514.75092 0 1335000 -514.75092 -514.75092 4.0171871 2.7832764 6.6283373 2.6399478 -514.75092 0 1335100 -514.75093 -514.75093 0.035503262 0.12794133 -0.026127727 0.0046961847 -514.75093 0 1335200 -514.75093 -514.75093 0.028037739 0.08001179 0.22022209 -0.21612067 -514.75093 0 1335300 -514.75093 -514.75093 0.0028484547 -0.0025531745 0.0066097162 0.0044888226 -514.75093 0 1335400 -514.75093 -514.75093 9.9635585e-05 1.0847262e-06 0.00059977958 -0.00030195755 -514.75093 0 1335423 -514.75093 -514.75093 -3.2421115e-06 -3.8933974e-06 -0.00019622179 0.00019038885 -514.75093 0 Loop time of 1.01741 on 1 procs for 833 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 = -514.741808763 -514.750925049 -514.750925049 Force two-norm initial, final = 1.12277 3.38712e-07 Force max component initial, final = 1.0634 1.5527e-07 Final line search alpha, max atom move = 1 1.5527e-07 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85099 | 0.85099 | 0.85099 | 0.0 | 83.64 Neigh | 0.05289 | 0.05289 | 0.05289 | 0.0 | 5.20 Comm | 0.028762 | 0.028762 | 0.028762 | 0.0 | 2.83 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.07 Other | | 0.08384 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776 ave 4776 max 4776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335423 -514.94402 -514.94402 -442.05086 134.14661 -110.32621 -1349.973 -514.94402 0 1335500 -514.95219 -514.95219 -76.573761 27.287224 38.135774 -295.14428 -514.95219 0 1335600 -514.95244 -514.95244 -8.8051665 -7.2504042 -13.077038 -6.0880576 -514.95244 0 1335700 -514.95244 -514.95244 0.35161373 0.3493821 -0.014534973 0.71999406 -514.95244 0 1335800 -514.95244 -514.95244 0.027379327 0.021838851 0.025758295 0.034540836 -514.95244 0 1335900 -514.95244 -514.95244 -0.0032093225 -0.010100239 0.0015031181 -0.0010308467 -514.95244 0 1336000 -514.95244 -514.95244 -2.456471e-07 -4.2196547e-06 2.437457e-06 1.0452564e-06 -514.95244 0 1336100 -514.95244 -514.95244 1.1338481e-07 2.3754701e-07 1.8635285e-07 -8.3745434e-08 -514.95244 0 1336119 -514.95244 -514.95244 8.5620806e-08 1.1231408e-07 7.1710823e-08 7.2837515e-08 -514.95244 0 Loop time of 0.940604 on 1 procs for 696 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.94402422 -514.952444281 -514.952444281 Force two-norm initial, final = 1.13137 1.72001e-10 Force max component initial, final = 1.06814 8.88018e-11 Final line search alpha, max atom move = 1 8.88018e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76477 | 0.76477 | 0.76477 | 0.0 | 81.31 Neigh | 0.064465 | 0.064465 | 0.064465 | 0.0 | 6.85 Comm | 0.024874 | 0.024874 | 0.024874 | 0.0 | 2.64 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.07 Other | | 0.08568 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24828 ave 24828 max 24828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24828 Ave neighs/atom = 214.034 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336119 -515.15168 -515.15168 -385.59363 195.3538 -73.477254 -1278.6574 -515.15168 0 1336200 -515.15856 -515.15856 2.553369 -28.610753 47.59793 -11.32707 -515.15856 0 1336300 -515.15868 -515.15868 -4.1400245 -10.56926 -3.2192775 1.368464 -515.15868 0 1336400 -515.15869 -515.15869 0.085949168 0.044743086 0.88561891 -0.67251449 -515.15869 0 1336500 -515.15869 -515.15869 -0.0056862199 -0.068116855 -0.012167719 0.063225915 -515.15869 0 1336600 -515.15869 -515.15869 8.5627038e-06 1.3669996e-05 1.6306601e-05 -4.2884855e-06 -515.15869 0 1336700 -515.15869 -515.15869 1.863888e-06 1.1309596e-06 7.5795209e-07 3.7027523e-06 -515.15869 0 1336786 -515.15869 -515.15869 5.4293508e-08 1.0054329e-07 -2.5012991e-08 8.7350222e-08 -515.15869 0 Loop time of 1.17315 on 1 procs for 667 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.151679123 -515.158687615 -515.158687615 Force two-norm initial, final = 1.07693 1.07685e-10 Force max component initial, final = 1.01114 7.94571e-11 Final line search alpha, max atom move = 1 7.94571e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93562 | 0.93562 | 0.93562 | 0.0 | 79.75 Neigh | 0.060013 | 0.060013 | 0.060013 | 0.0 | 5.12 Comm | 0.049277 | 0.049277 | 0.049277 | 0.0 | 4.20 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.06 Other | | 0.1274 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24850 ave 24850 max 24850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24850 Ave neighs/atom = 214.224 Neighbor list builds = 114 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336786 -515.35073 -515.35073 -323.61894 202.69523 -26.255804 -1147.2963 -515.35073 0 1336800 -515.35474 -515.35474 -5.6333988 81.164961 -123.0341 24.968943 -515.35474 0 1336900 -515.35597 -515.35597 32.706818 42.761093 94.411331 -39.051968 -515.35597 0 1337000 -515.35602 -515.35602 -4.7513406 -6.4853505 -0.18580354 -7.5828676 -515.35602 0 1337100 -515.35602 -515.35602 -2.3091302 -4.3332812 1.6055678 -4.1996771 -515.35602 0 1337200 -515.35602 -515.35602 -0.062981425 -0.39777039 -1.1782027 1.3870288 -515.35602 0 1337300 -515.35602 -515.35602 0.082027511 0.19950039 -0.08437145 0.13095359 -515.35602 0 1337400 -515.35602 -515.35602 0.040865276 0.035351673 0.036281817 0.050962338 -515.35602 0 1337500 -515.35602 -515.35602 -0.00040343152 -0.00068826862 -0.00092911491 0.00040708896 -515.35602 0 1337600 -515.35602 -515.35602 -1.2268109e-07 -9.6221423e-06 4.6425926e-06 4.6115064e-06 -515.35602 0 1337694 -515.35602 -515.35602 1.1759466e-09 2.4898268e-09 -5.2326965e-09 6.2707095e-09 -515.35602 0 Loop time of 1.37934 on 1 procs for 908 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.350725316 -515.356023951 -515.356023951 Force two-norm initial, final = 0.968967 1.00431e-11 Force max component initial, final = 0.906865 4.95733e-12 Final line search alpha, max atom move = 1 4.95733e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1563 | 1.1563 | 1.1563 | 0.0 | 83.83 Neigh | 0.078016 | 0.078016 | 0.078016 | 0.0 | 5.66 Comm | 0.035863 | 0.035863 | 0.035863 | 0.0 | 2.60 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.07 Other | | 0.108 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24842 ave 24842 max 24842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24842 Ave neighs/atom = 214.155 Neighbor list builds = 124 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337694 -515.52781 -515.52781 -263.75572 151.96228 29.951935 -973.18136 -515.52781 0 1337700 -515.53014 -515.53014 -90.078391 -77.503349 -144.90017 -47.831652 -515.53014 0 1337800 -515.53141 -515.53141 -2.3968473 7.9058279 4.5852952 -19.681665 -515.53141 0 1337900 -515.53141 -515.53141 1.0750018 3.7356613 -1.3715327 0.86087673 -515.53141 0 1338000 -515.53141 -515.53141 -0.14492537 -1.2322218 0.040542931 0.75690277 -515.53141 0 1338100 -515.53141 -515.53141 -0.01806561 0.093668519 -0.095166074 -0.052699276 -515.53141 0 1338200 -515.53141 -515.53141 -0.0020316563 0.0024870246 -0.0078869542 -0.00069503927 -515.53141 0 1338300 -515.53141 -515.53141 -0.0017514786 -0.0012160971 -0.00024880915 -0.0037895294 -515.53141 0 1338400 -515.53141 -515.53141 -0.00049070866 -0.00050661136 -0.00050622972 -0.0004592849 -515.53141 0 1338500 -515.53141 -515.53141 -2.3904179e-08 -5.4171159e-08 -5.3377899e-08 3.5836521e-08 -515.53141 0 1338570 -515.53141 -515.53141 -5.6156765e-09 2.6596719e-08 6.4540726e-09 -4.9897821e-08 -515.53141 0 Loop time of 1.51513 on 1 procs for 876 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.527809346 -515.531414736 -515.531414736 Force two-norm initial, final = 0.819771 4.67218e-11 Force max component initial, final = 0.768985 3.94339e-11 Final line search alpha, max atom move = 1 3.94339e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2699 | 1.2699 | 1.2699 | 0.0 | 83.82 Neigh | 0.063225 | 0.063225 | 0.063225 | 0.0 | 4.17 Comm | 0.031212 | 0.031212 | 0.031212 | 0.0 | 2.06 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.06 Other | | 0.1496 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338570 -515.67176 -515.67176 -207.93539 50.821148 93.738376 -768.36568 -515.67176 0 1338600 -515.6737 -515.6737 130.46734 67.642411 242.76017 80.999436 -515.6737 0 1338700 -515.6739 -515.6739 6.7915936 14.680011 2.7293401 2.9654295 -515.6739 0 1338800 -515.6739 -515.6739 0.10921848 -1.8262168 -0.54847113 2.7023434 -515.6739 0 1338900 -515.6739 -515.6739 0.11423413 0.0013098718 0.29739567 0.043996843 -515.6739 0 1339000 -515.6739 -515.6739 0.0058607209 -0.05057782 0.029564924 0.038595059 -515.6739 0 1339100 -515.6739 -515.6739 6.173974e-05 -0.00010576734 0.00067356464 -0.00038257808 -515.6739 0 1339200 -515.6739 -515.6739 3.3795291e-06 2.6182862e-05 -3.6503295e-05 2.045902e-05 -515.6739 0 1339245 -515.6739 -515.6739 -9.3339662e-08 -2.9736597e-07 -2.6263413e-07 2.7998111e-07 -515.6739 0 Loop time of 1.29375 on 1 procs for 675 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.671763131 -515.673901238 -515.673901238 Force two-norm initial, final = 0.645407 5.0933e-10 Force max component initial, final = 0.606999 2.34852e-10 Final line search alpha, max atom move = 1 2.34852e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.069 | 1.069 | 1.069 | 0.0 | 82.63 Neigh | 0.046616 | 0.046616 | 0.046616 | 0.0 | 3.60 Comm | 0.040231 | 0.040231 | 0.040231 | 0.0 | 3.11 Output | 0.0069954 | 0.0069954 | 0.0069954 | 0.0 | 0.54 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.06 Other | | 0.1302 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 83 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339245 -515.77472 -515.77472 -156.2603 -84.170005 162.17113 -546.78204 -515.77472 0 1339300 -515.77573 -515.77573 -14.268096 -0.91009339 -62.675974 20.781778 -515.77573 0 1339400 -515.77576 -515.77576 2.1606509 4.0635783 7.9125048 -5.4941305 -515.77576 0 1339500 -515.77576 -515.77576 0.40377176 0.02324226 0.19553039 0.99254262 -515.77576 0 1339550 -515.77576 -515.77576 -0.013843494 -0.01763473 -0.015064301 -0.0088314533 -515.77576 0 Loop time of 0.534865 on 1 procs for 305 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.774721239 -515.775758615 -515.775758615 Force two-norm initial, final = 0.477324 2.25176e-05 Force max component initial, final = 0.431878 1.39271e-05 Final line search alpha, max atom move = 1 1.39271e-05 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43153 | 0.43153 | 0.43153 | 0.0 | 80.68 Neigh | 0.056525 | 0.056525 | 0.056525 | 0.0 | 10.57 Comm | 0.012553 | 0.012553 | 0.012553 | 0.0 | 2.35 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.06 Other | | 0.03387 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24898 ave 24898 max 24898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24898 Ave neighs/atom = 214.638 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339550 -515.83286 -515.83286 -107.25331 -230.3067 231.13657 -322.58979 -515.83286 0 1339600 -515.83321 -515.83321 49.729529 44.12087 71.110701 33.957016 -515.83321 0 1339700 -515.83322 -515.83322 -1.4374393 -1.6648032 -1.548143 -1.0993717 -515.83322 0 1339800 -515.83322 -515.83322 0.35605458 0.30838988 -0.080487152 0.84026102 -515.83322 0 1339900 -515.83322 -515.83322 -0.50813633 -0.88195228 1.1956309 -1.8380876 -515.83322 0 1340000 -515.83322 -515.83322 -0.038991758 -0.094759794 -0.055443577 0.033228096 -515.83322 0 1340070 -515.83322 -515.83322 -0.043457746 -0.038999717 -0.084423208 -0.0069503138 -515.83322 0 Loop time of 1.06816 on 1 procs for 520 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.832863828 -515.833223173 -515.833223173 Force two-norm initial, final = 0.37164 8.22883e-05 Force max component initial, final = 0.25477 6.66617e-05 Final line search alpha, max atom move = 1 6.66617e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94642 | 0.94642 | 0.94642 | 0.0 | 88.60 Neigh | 0.010688 | 0.010688 | 0.010688 | 0.0 | 1.00 Comm | 0.045089 | 0.045089 | 0.045089 | 0.0 | 4.22 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.05 Other | | 0.06534 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 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 : 1340070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340070 -515.84659 -515.84659 -61.349026 -366.64792 292.34768 -109.74684 -515.84659 0 1340100 -515.84667 -515.84667 -0.019271227 -0.25842952 -2.004556 2.2051718 -515.84667 0 1340200 -515.84667 -515.84667 -1.4020294 -1.5588781 -1.1143044 -1.5329057 -515.84667 0 1340300 -515.84667 -515.84667 0.13167393 0.35627305 0.30725513 -0.26850637 -515.84667 0 1340400 -515.84667 -515.84667 0.3319075 0.29603446 0.63869242 0.060995629 -515.84667 0 1340500 -515.84667 -515.84667 -0.0020942628 0.02461444 -0.035174683 0.0042774546 -515.84667 0 1340600 -515.84667 -515.84667 -0.0014737052 -0.001472171 -0.0010208191 -0.0019281256 -515.84667 0 1340700 -515.84667 -515.84667 -2.5693475e-07 4.1014108e-06 -3.8060909e-06 -1.0661242e-06 -515.84667 0 1340799 -515.84667 -515.84667 1.4404005e-08 8.8097884e-10 2.106107e-08 2.1269967e-08 -515.84667 0 Loop time of 0.965683 on 1 procs for 729 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.84659232 -515.84667317 -515.84667317 Force two-norm initial, final = 0.381274 4.73259e-11 Force max component initial, final = 0.289545 1.6797e-11 Final line search alpha, max atom move = 1 1.6797e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86638 | 0.86638 | 0.86638 | 0.0 | 89.72 Neigh | 0.0049074 | 0.0049074 | 0.0049074 | 0.0 | 0.51 Comm | 0.02246 | 0.02246 | 0.02246 | 0.0 | 2.33 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.07 Other | | 0.07105 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 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 : 1340799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340799 -515.82013 -515.82013 -18.654814 -474.82741 338.36874 80.494233 -515.82013 0 1340800 -515.8202 -515.8202 32.740514 38.673196 50.258631 9.2897153 -515.8202 0 1340900 -515.82025 -515.82025 0.97912793 0.95413589 2.8307839 -0.84753596 -515.82025 0 1341000 -515.82025 -515.82025 0.040467631 0.12206705 0.014083585 -0.014747746 -515.82025 0 1341100 -515.82025 -515.82025 0.0014685313 0.0024306615 0.0012797051 0.00069522725 -515.82025 0 1341102 -515.82025 -515.82025 5.2014195e-05 5.0790039e-05 0.00016098454 -5.5731992e-05 -515.82025 0 Loop time of 0.343643 on 1 procs for 303 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 = -515.82013229 -515.820246552 -515.820246552 Force two-norm initial, final = 0.46607 5.02456e-07 Force max component initial, final = 0.374962 1.27102e-07 Final line search alpha, max atom move = 1 1.27102e-07 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30195 | 0.30195 | 0.30195 | 0.0 | 87.87 Neigh | 0.0034878 | 0.0034878 | 0.0034878 | 0.0 | 1.01 Comm | 0.0092926 | 0.0092926 | 0.0092926 | 0.0 | 2.70 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.08 Other | | 0.02856 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 1341102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341102 -515.76076 -515.76076 22.420004 -539.35844 365.34448 241.27398 -515.76076 0 1341200 -515.7611 -515.7611 -1.3842838 0.14106788 -3.6470293 -0.6468898 -515.7611 0 1341300 -515.7611 -515.7611 -0.39362336 0.039663118 -0.25144598 -0.96908721 -515.7611 0 1341400 -515.7611 -515.7611 -0.46439324 -0.75122131 -0.62042081 -0.021537584 -515.7611 0 1341500 -515.7611 -515.7611 -0.020171521 -0.04207192 -0.010152164 -0.008290481 -515.7611 0 1341600 -515.7611 -515.7611 -0.037438042 -0.064939209 -0.056174193 0.008799275 -515.7611 0 1341695 -515.7611 -515.7611 0.00069310991 -0.0002978285 -0.00055716541 0.0029343236 -515.7611 0 Loop time of 0.833483 on 1 procs for 593 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.760764755 -515.761103065 -515.761103065 Force two-norm initial, final = 0.553936 2.70755e-06 Force max component initial, final = 0.425918 2.317e-06 Final line search alpha, max atom move = 1 2.317e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67335 | 0.67335 | 0.67335 | 0.0 | 80.79 Neigh | 0.010351 | 0.010351 | 0.010351 | 0.0 | 1.24 Comm | 0.048484 | 0.048484 | 0.048484 | 0.0 | 5.82 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.07 Other | | 0.1006 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 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 : 1341695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341695 -515.83539 -515.83539 -94.305502 -28.696184 110.53802 -364.75834 -515.83539 0 1341700 -515.83572 -515.83572 -77.168546 -78.572285 -43.547491 -109.38586 -515.83572 0 1341800 -515.83587 -515.83587 -2.3009135 -3.8173337 -3.7505882 0.66518141 -515.83587 0 1341900 -515.83587 -515.83587 -0.068552399 -0.46260191 -0.03496885 0.29191356 -515.83587 0 1342000 -515.83587 -515.83587 -0.38802274 -0.21395237 -0.80118172 -0.14893412 -515.83587 0 1342100 -515.83587 -515.83587 0.001240052 -0.0017512761 -0.0012708096 0.0067422417 -515.83587 0 1342200 -515.83587 -515.83587 1.8280511e-06 2.8265648e-06 8.1709725e-07 1.8404912e-06 -515.83587 0 1342268 -515.83587 -515.83587 -3.1719931e-09 3.8839131e-10 -4.8235616e-09 -5.0808089e-09 -515.83587 0 Loop time of 0.80695 on 1 procs for 573 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.835391761 -515.835873719 -515.835873719 Force two-norm initial, final = 0.318525 6.94282e-12 Force max component initial, final = 0.288047 4.01255e-12 Final line search alpha, max atom move = 1 4.01255e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6975 | 0.6975 | 0.6975 | 0.0 | 86.44 Neigh | 0.016567 | 0.016567 | 0.016567 | 0.0 | 2.05 Comm | 0.035135 | 0.035135 | 0.035135 | 0.0 | 4.35 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.07 Other | | 0.05706 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342268 -515.76452 -515.76452 56.582306 -566.53288 420.05591 316.22389 -515.76452 0 1342300 -515.76498 -515.76498 -8.1638515 39.070883 9.782888 -73.345325 -515.76498 0 1342400 -515.765 -515.765 1.6956336 1.8913056 2.2080457 0.98754947 -515.765 0 1342500 -515.765 -515.765 -1.7295055 -2.3501453 -2.0230705 -0.81530071 -515.765 0 1342600 -515.765 -515.765 -0.66140193 -0.66779654 -0.67600143 -0.64040783 -515.765 0 1342700 -515.765 -515.765 0.029393962 0.020299412 0.048091803 0.019790672 -515.765 0 1342800 -515.765 -515.765 0.0046857622 0.0065766891 0.0024429086 0.0050376888 -515.765 0 1342900 -515.765 -515.765 0.0031739641 0.0046969157 0.0021458007 0.002679176 -515.765 0 1343000 -515.765 -515.765 2.5104315e-05 5.8171703e-05 -4.3935293e-05 6.1076534e-05 -515.765 0 1343098 -515.765 -515.765 -1.3880718e-08 -9.7041342e-09 -4.4918278e-08 1.2980258e-08 -515.765 0 Loop time of 1.04368 on 1 procs for 830 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.764519587 -515.765003615 -515.765003615 Force two-norm initial, final = 0.617484 4.82122e-11 Force max component initial, final = 0.447359 3.54638e-11 Final line search alpha, max atom move = 1 3.54638e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90258 | 0.90258 | 0.90258 | 0.0 | 86.48 Neigh | 0.027495 | 0.027495 | 0.027495 | 0.0 | 2.63 Comm | 0.031605 | 0.031605 | 0.031605 | 0.0 | 3.03 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.08 Other | | 0.08102 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24853 ave 24853 max 24853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24853 Ave neighs/atom = 214.25 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343098 -515.67825 -515.67825 96.460029 -526.6151 401.55877 414.43641 -515.67825 0 1343100 -515.67837 -515.67837 45.312081 92.161558 49.556924 -5.7822382 -515.67837 0 1343200 -515.67896 -515.67896 1.1316181 2.7328835 3.1967303 -2.5347594 -515.67896 0 1343300 -515.67897 -515.67897 -1.0929743 -1.1634962 -1.6564128 -0.45901398 -515.67897 0 1343400 -515.67897 -515.67897 0.26576877 -0.44379893 0.70464619 0.53645904 -515.67897 0 1343500 -515.67897 -515.67897 -0.036588542 -0.039461326 -0.042761732 -0.027542568 -515.67897 0 1343538 -515.67897 -515.67897 -0.00044659148 0.0015942569 -0.001592336 -0.0013416953 -515.67897 0 Loop time of 0.592227 on 1 procs for 440 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.678249058 -515.678965209 -515.678965209 Force two-norm initial, final = 0.627948 2.14872e-06 Force max component initial, final = 0.415856 1.25936e-06 Final line search alpha, max atom move = 1 1.25936e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49228 | 0.49228 | 0.49228 | 0.0 | 83.12 Neigh | 0.028019 | 0.028019 | 0.028019 | 0.0 | 4.73 Comm | 0.014828 | 0.014828 | 0.014828 | 0.0 | 2.50 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.07 Other | | 0.05655 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24861 ave 24861 max 24861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24861 Ave neighs/atom = 214.319 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343538 -515.58706 -515.58706 137.28751 -435.58988 363.40926 484.04315 -515.58706 0 1343600 -515.58792 -515.58792 2.9952879 5.2123361 1.8880898 1.8854378 -515.58792 0 1343700 -515.58793 -515.58793 0.97271475 1.5013977 1.5318062 -0.11505963 -515.58793 0 1343800 -515.58793 -515.58793 -1.3246789 0.76528655 -2.1019979 -2.6373253 -515.58793 0 1343900 -515.58793 -515.58793 -1.7912098 -1.0685951 -2.0624068 -2.2426276 -515.58793 0 1344000 -515.58793 -515.58793 -0.0014936457 0.0078551621 -0.0018604188 -0.01047568 -515.58793 0 1344100 -515.58793 -515.58793 -3.8834866e-05 -0.00026917351 0.00037913681 -0.0002264679 -515.58793 0 1344200 -515.58793 -515.58793 -1.2418227e-06 -1.9423891e-06 1.6362129e-06 -3.4192918e-06 -515.58793 0 1344300 -515.58793 -515.58793 6.6068832e-09 7.8273931e-08 1.2277999e-08 -7.0731281e-08 -515.58793 0 1344310 -515.58793 -515.58793 4.3300163e-10 -1.2352269e-09 3.3884992e-09 -8.5426741e-10 -515.58793 0 Loop time of 0.881598 on 1 procs for 772 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 = -515.587056355 -515.587932845 -515.587932845 Force two-norm initial, final = 0.602866 1.27026e-11 Force max component initial, final = 0.382266 2.67594e-12 Final line search alpha, max atom move = 1 2.67594e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77114 | 0.77114 | 0.77114 | 0.0 | 87.47 Neigh | 0.014009 | 0.014009 | 0.014009 | 0.0 | 1.59 Comm | 0.02363 | 0.02363 | 0.02363 | 0.0 | 2.68 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.09 Other | | 0.07188 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24863 ave 24863 max 24863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24863 Ave neighs/atom = 214.336 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 : 1344310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344310 -515.50034 -515.50034 172.42612 -310.44491 309.05609 518.66718 -515.50034 0 1344400 -515.50125 -515.50125 -1.2208885 6.7952569 -17.011702 6.5537794 -515.50125 0 1344500 -515.50125 -515.50125 0.90737368 0.3473507 1.8719446 0.50282578 -515.50125 0 1344600 -515.50125 -515.50125 0.176502 0.024891699 0.41629715 0.088317137 -515.50125 0 1344700 -515.50125 -515.50125 0.010614604 -0.039001488 0.050548029 0.020297271 -515.50125 0 1344800 -515.50125 -515.50125 7.1663666e-05 0.00010983548 5.0711134e-05 5.4444386e-05 -515.50125 0 1344900 -515.50125 -515.50125 -3.6492138e-08 -3.5673308e-08 -4.9257514e-08 -2.4545593e-08 -515.50125 0 1344913 -515.50125 -515.50125 3.4283673e-08 4.578026e-08 -2.4806964e-08 8.1877722e-08 -515.50125 0 Loop time of 0.87442 on 1 procs for 603 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.500337673 -515.501253421 -515.501253421 Force two-norm initial, final = 0.551414 8.18436e-11 Force max component initial, final = 0.409653 6.46651e-11 Final line search alpha, max atom move = 1 6.46651e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71005 | 0.71005 | 0.71005 | 0.0 | 81.20 Neigh | 0.025205 | 0.025205 | 0.025205 | 0.0 | 2.88 Comm | 0.019473 | 0.019473 | 0.019473 | 0.0 | 2.23 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.07 Other | | 0.119 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 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 : 1344913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344913 -515.42579 -515.42579 188.85876 -184.53491 242.33836 508.77282 -515.42579 0 1345000 -515.42659 -515.42659 0.9941337 0.99881984 5.7467912 -3.76321 -515.42659 0 1345100 -515.4266 -515.4266 -4.3721098 -2.699468 -6.0862937 -4.3305678 -515.4266 0 1345200 -515.4266 -515.4266 -0.051205237 -0.35240774 0.11951159 0.07928044 -515.4266 0 1345274 -515.4266 -515.4266 0.17056017 0.12017083 0.22945734 0.16205234 -515.4266 0 Loop time of 0.441204 on 1 procs for 361 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.425791291 -515.426596619 -515.426596619 Force two-norm initial, final = 0.482539 0.000243401 Force max component initial, final = 0.401893 0.000181273 Final line search alpha, max atom move = 1 0.000181273 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3757 | 0.3757 | 0.3757 | 0.0 | 85.15 Neigh | 0.017203 | 0.017203 | 0.017203 | 0.0 | 3.90 Comm | 0.012215 | 0.012215 | 0.012215 | 0.0 | 2.77 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.08 Other | | 0.03567 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24855 ave 24855 max 24855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24855 Ave neighs/atom = 214.267 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 : 1345274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345274 -515.36903 -515.36903 178.33379 -86.982398 167.60208 454.3817 -515.36903 0 1345300 -515.36955 -515.36955 -1.799444 79.212061 -27.123408 -57.486985 -515.36955 0 1345400 -515.3696 -515.3696 8.5955752 5.614948 4.0084424 16.163335 -515.3696 0 1345500 -515.3696 -515.3696 -0.47719558 -1.6198527 0.8396238 -0.65135785 -515.3696 0 1345600 -515.36961 -515.36961 0.0098572133 -0.017610651 0.11418896 -0.067006673 -515.36961 0 1345700 -515.36961 -515.36961 -0.00064943157 -0.0047757584 0.0013032859 0.0015241778 -515.36961 0 1345800 -515.36961 -515.36961 -1.0914571e-05 -0.00015873687 0.00019369377 -6.7700607e-05 -515.36961 0 1345900 -515.36961 -515.36961 -2.0789595e-08 -8.8682227e-09 -2.8922062e-08 -2.4578499e-08 -515.36961 0 1346000 -515.36961 -515.36961 1.0771314e-08 5.8096696e-10 1.0713716e-08 2.1019259e-08 -515.36961 0 1346015 -515.36961 -515.36961 -4.8733297e-09 -7.8487458e-09 -5.7880688e-09 -9.8317455e-10 -515.36961 0 Loop time of 0.946852 on 1 procs for 741 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.369033124 -515.36960504 -515.36960504 Force two-norm initial, final = 0.399432 1.79362e-11 Force max component initial, final = 0.358981 6.20195e-12 Final line search alpha, max atom move = 1 6.20195e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81848 | 0.81848 | 0.81848 | 0.0 | 86.44 Neigh | 0.029808 | 0.029808 | 0.029808 | 0.0 | 3.15 Comm | 0.024949 | 0.024949 | 0.024949 | 0.0 | 2.63 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.08 Other | | 0.07266 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346015 -515.33352 -515.33352 140.96754 -26.356852 87.715686 361.54379 -515.33352 0 1346100 -515.33381 -515.33381 6.8182331 3.244709 9.8797215 7.3302689 -515.33381 0 1346200 -515.33382 -515.33382 0.52750533 0.042533566 0.93472766 0.60525475 -515.33382 0 1346300 -515.33382 -515.33382 0.16693839 0.29379513 0.11285812 0.094161918 -515.33382 0 1346400 -515.33382 -515.33382 0.050317289 0.31396157 -0.0122205 -0.1507892 -515.33382 0 1346479 -515.33382 -515.33382 0.0088980303 0.0046407394 0.014706451 0.0073469004 -515.33382 0 Loop time of 0.586436 on 1 procs for 464 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.333518456 -515.333818198 -515.333818198 Force two-norm initial, final = 0.300611 1.35741e-05 Force max component initial, final = 0.285676 1.16218e-05 Final line search alpha, max atom move = 1 1.16218e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5026 | 0.5026 | 0.5026 | 0.0 | 85.70 Neigh | 0.0249 | 0.0249 | 0.0249 | 0.0 | 4.25 Comm | 0.014703 | 0.014703 | 0.014703 | 0.0 | 2.51 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.01 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.07 Other | | 0.04372 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24854 ave 24854 max 24854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24854 Ave neighs/atom = 214.259 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346479 -515.32082 -515.32082 80.569321 -1.8731476 5.8882406 237.69287 -515.32082 0 1346500 -515.32089 -515.32089 19.856271 39.579174 9.3757456 10.613892 -515.32089 0 1346600 -515.32091 -515.32091 -2.0858689 -1.1255805 -3.2508444 -1.8811816 -515.32091 0 1346685 -515.32091 -515.32091 0.16092167 0.12132381 0.16392935 0.19751185 -515.32091 0 Loop time of 0.319072 on 1 procs for 206 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.320817778 -515.320910306 -515.320910306 Force two-norm initial, final = 0.189642 0.000230707 Force max component initial, final = 0.187835 0.000156079 Final line search alpha, max atom move = 1 0.000156079 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27197 | 0.27197 | 0.27197 | 0.0 | 85.24 Neigh | 0.018043 | 0.018043 | 0.018043 | 0.0 | 5.65 Comm | 0.0078468 | 0.0078468 | 0.0078468 | 0.0 | 2.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.06 Other | | 0.02099 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24850 ave 24850 max 24850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24850 Ave neighs/atom = 214.224 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 : 1346685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346685 -515.33095 -515.33095 12.441973 13.874708 -73.94743 97.39864 -515.33095 0 1346700 -515.33099 -515.33099 -1.2590174 0.30859779 -0.53899533 -3.5466548 -515.33099 0 1346800 -515.33099 -515.33099 -0.30480353 -0.51961607 -0.2144148 -0.18037972 -515.33099 0 1346900 -515.33099 -515.33099 -0.39194269 -0.53549485 0.074377042 -0.71471026 -515.33099 0 1347000 -515.33099 -515.33099 -0.2772858 0.041100392 -0.47911535 -0.39384243 -515.33099 0 1347100 -515.33099 -515.33099 0.019543876 0.046255179 -0.067469453 0.079845903 -515.33099 0 1347200 -515.33099 -515.33099 7.5061122e-06 -0.000384134 -0.0010172434 0.0014238957 -515.33099 0 1347209 -515.33099 -515.33099 -0.00027614665 -0.00025979571 -0.00028128238 -0.00028736186 -515.33099 0 Loop time of 0.630987 on 1 procs for 524 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 = -515.330953496 -515.330989523 -515.330989523 Force two-norm initial, final = 0.102254 4.21198e-07 Force max component initial, final = 0.0769736 2.27094e-07 Final line search alpha, max atom move = 1 2.27094e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54708 | 0.54708 | 0.54708 | 0.0 | 86.70 Neigh | 0.015947 | 0.015947 | 0.015947 | 0.0 | 2.53 Comm | 0.016309 | 0.016309 | 0.016309 | 0.0 | 2.58 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.09 Other | | 0.05097 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24858 ave 24858 max 24858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24858 Ave neighs/atom = 214.293 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 : 1347209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347209 -515.36263 -515.36263 -45.266413 52.682048 -148.72389 -39.757401 -515.36263 0 1347300 -515.36277 -515.36277 -0.11737429 -0.39149375 -0.13140409 0.17077496 -515.36277 0 1347400 -515.36277 -515.36277 -0.7717099 -0.6555106 -0.62860005 -1.0310191 -515.36277 0 1347500 -515.36277 -515.36277 -0.20038756 -0.074018274 -0.15323471 -0.3739097 -515.36277 0 1347600 -515.36277 -515.36277 0.10277493 0.11974861 -0.29918235 0.48775852 -515.36277 0 1347700 -515.36277 -515.36277 0.0015189732 0.0079074429 -0.015425594 0.012075071 -515.36277 0 1347710 -515.36277 -515.36277 0.00040192668 0.00078126372 0.00044017042 -1.5654114e-05 -515.36277 0 Loop time of 0.61696 on 1 procs for 501 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.362627672 -515.362767157 -515.362767157 Force two-norm initial, final = 0.143829 1.69117e-06 Force max component initial, final = 0.117536 6.17393e-07 Final line search alpha, max atom move = 1 6.17393e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55485 | 0.55485 | 0.55485 | 0.0 | 89.93 Neigh | 0.002718 | 0.002718 | 0.002718 | 0.0 | 0.44 Comm | 0.014454 | 0.014454 | 0.014454 | 0.0 | 2.34 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.07 Other | | 0.04443 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24862 ave 24862 max 24862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24862 Ave neighs/atom = 214.328 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347710 -515.41317 -515.41317 -85.054977 122.67661 -217.56663 -160.27491 -515.41317 0 1347800 -515.4135 -515.4135 -2.8245557 -7.475814 -3.2113476 2.2134944 -515.4135 0 1347900 -515.4135 -515.4135 -0.84370793 0.30067101 -1.0178444 -1.8139504 -515.4135 0 1348000 -515.4135 -515.4135 0.2568931 0.18185769 0.68994946 -0.10112786 -515.4135 0 1348100 -515.4135 -515.4135 0.013526595 -0.12575224 0.10157543 0.064756599 -515.4135 0 1348200 -515.4135 -515.4135 0.0019462526 0.0013688642 2.0263966e-05 0.0044496295 -515.4135 0 1348300 -515.4135 -515.4135 0.00039640062 0.0012703623 0.00040881483 -0.0004899753 -515.4135 0 1348400 -515.4135 -515.4135 0.00022074081 0.00036329651 0.00024958955 4.933636e-05 -515.4135 0 1348466 -515.4135 -515.4135 -2.5792399e-05 -3.0023447e-05 -2.952206e-05 -1.7831691e-05 -515.4135 0 Loop time of 1.04694 on 1 procs for 756 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.413165426 -515.413504906 -515.413504906 Force two-norm initial, final = 0.252167 3.61991e-08 Force max component initial, final = 0.171935 2.37233e-08 Final line search alpha, max atom move = 1 2.37233e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92375 | 0.92375 | 0.92375 | 0.0 | 88.23 Neigh | 0.0061131 | 0.0061131 | 0.0061131 | 0.0 | 0.58 Comm | 0.043576 | 0.043576 | 0.043576 | 0.0 | 4.16 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.07 Other | | 0.07267 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24886 ave 24886 max 24886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24886 Ave neighs/atom = 214.534 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348466 -515.47829 -515.47829 -104.08399 222.48679 -279.78154 -254.95721 -515.47829 0 1348500 -515.47881 -515.47881 -6.156182 -12.611786 -24.960866 19.104106 -515.47881 0 1348600 -515.47883 -515.47883 -4.2510562 -0.39412331 -5.415609 -6.9434363 -515.47883 0 1348700 -515.47883 -515.47883 -0.07827409 0.12698769 -0.29837709 -0.063432869 -515.47883 0 1348800 -515.47883 -515.47883 0.12396431 -0.42268881 0.080829784 0.71375196 -515.47883 0 1348900 -515.47883 -515.47883 0.0029998191 0.014719859 -0.0026274749 -0.0030929273 -515.47883 0 1349000 -515.47883 -515.47883 0.00058113815 0.0012147149 0.00085970285 -0.00033100327 -515.47883 0 1349100 -515.47883 -515.47883 1.2331299e-06 3.6128579e-06 -2.2963549e-07 3.1616734e-07 -515.47883 0 1349134 -515.47883 -515.47883 9.5181168e-08 3.5112687e-07 4.9527052e-07 -5.6085389e-07 -515.47883 0 Loop time of 1.7054 on 1 procs for 668 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.478293105 -515.478834963 -515.478834963 Force two-norm initial, final = 0.364321 1.33254e-09 Force max component initial, final = 0.221084 4.4319e-10 Final line search alpha, max atom move = 1 4.4319e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4803 | 1.4803 | 1.4803 | 0.0 | 86.80 Neigh | 0.036198 | 0.036198 | 0.036198 | 0.0 | 2.12 Comm | 0.023228 | 0.023228 | 0.023228 | 0.0 | 1.36 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.04 Other | | 0.1648 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4771 ave 4771 max 4771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349134 -515.55199 -515.55199 -105.69613 331.04899 -332.91881 -315.21857 -515.55199 0 1349200 -515.55265 -515.55265 -10.131804 -17.345747 -11.35095 -1.6987165 -515.55265 0 1349300 -515.55266 -515.55266 1.554823 -0.75506453 1.6854772 3.7340563 -515.55266 0 1349400 -515.55266 -515.55266 0.17577039 0.11747186 0.028033179 0.38180614 -515.55266 0 1349500 -515.55266 -515.55266 2.81773e-05 -7.6550197e-05 9.7026051e-05 6.4056047e-05 -515.55266 0 1349600 -515.55266 -515.55266 -2.5368379e-07 -2.203659e-06 -1.5976964e-06 3.040304e-06 -515.55266 0 1349686 -515.55266 -515.55266 -8.4833042e-09 2.1277667e-08 6.583483e-09 -5.3311063e-08 -515.55266 0 Loop time of 0.777232 on 1 procs for 552 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.551992204 -515.552655842 -515.552655842 Force two-norm initial, final = 0.46216 4.58328e-11 Force max component initial, final = 0.263046 4.21234e-11 Final line search alpha, max atom move = 1 4.21234e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64966 | 0.64966 | 0.64966 | 0.0 | 83.59 Neigh | 0.02501 | 0.02501 | 0.02501 | 0.0 | 3.22 Comm | 0.034405 | 0.034405 | 0.034405 | 0.0 | 4.43 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.07 Other | | 0.06752 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349686 -515.62643 -515.62643 -93.190078 426.44511 -373.45648 -332.55886 -515.62643 0 1349700 -515.62698 -515.62698 40.058547 58.441811 69.428634 -7.6948045 -515.62698 0 1349800 -515.62708 -515.62708 -1.9668272 -7.2447401 1.7156143 -0.37135569 -515.62708 0 1349900 -515.62708 -515.62708 -1.2821735 0.82053662 -2.1779296 -2.4891275 -515.62708 0 1350000 -515.62708 -515.62708 -0.76081252 -0.098781848 -0.86683741 -1.3168183 -515.62708 0 1350100 -515.62709 -515.62709 -0.28655587 -0.66300976 0.367568 -0.56422586 -515.62709 0 1350200 -515.62709 -515.62709 -0.02280154 -0.020340277 -0.031381112 -0.016683231 -515.62709 0 1350300 -515.62709 -515.62709 -0.0028108008 -0.0041297337 -0.0015134551 -0.0027892136 -515.62709 0 1350315 -515.62709 -515.62709 0.00051170797 0.00058120721 0.0065846048 -0.0056306881 -515.62709 0 Loop time of 1.1294 on 1 procs for 629 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.626432358 -515.62708511 -515.62708511 Force two-norm initial, final = 0.531262 6.93402e-06 Force max component initial, final = 0.336908 5.20244e-06 Final line search alpha, max atom move = 1 5.20244e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96972 | 0.96972 | 0.96972 | 0.0 | 85.86 Neigh | 0.020225 | 0.020225 | 0.020225 | 0.0 | 1.79 Comm | 0.02055 | 0.02055 | 0.02055 | 0.0 | 1.82 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.06 Other | | 0.1181 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 1350315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350315 -515.69239 -515.69239 -68.370119 494.13764 -397.54664 -301.70136 -515.69239 0 1350400 -515.6929 -515.6929 1.0010929 -0.80369397 2.4231345 1.3838382 -515.6929 0 1350500 -515.6929 -515.6929 -1.1791968 -0.1880032 -2.087488 -1.2620993 -515.6929 0 1350600 -515.6929 -515.6929 -0.32244151 -0.4273446 -0.033641547 -0.50633838 -515.6929 0 1350700 -515.6929 -515.6929 0.079387665 0.097633139 0.066736483 0.073793373 -515.6929 0 1350800 -515.6929 -515.6929 0.00031393013 -0.0011102692 0.0007975824 0.0012544772 -515.6929 0 1350900 -515.6929 -515.6929 4.6362995e-05 -0.00031542623 0.00016085577 0.00029365944 -515.6929 0 1350981 -515.6929 -515.6929 -1.1001094e-05 -4.5908514e-06 -2.6740402e-05 -1.6720291e-06 -515.6929 0 Loop time of 1.58166 on 1 procs for 666 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.692392381 -515.692901069 -515.692901069 Force two-norm initial, final = 0.562677 2.15823e-08 Force max component initial, final = 0.39035 2.11264e-08 Final line search alpha, max atom move = 1 2.11264e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4018 | 1.4018 | 1.4018 | 0.0 | 88.63 Neigh | 0.015641 | 0.015641 | 0.015641 | 0.0 | 0.99 Comm | 0.058156 | 0.058156 | 0.058156 | 0.0 | 3.68 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.05 Other | | 0.1052 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24916 ave 24916 max 24916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24916 Ave neighs/atom = 214.793 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 : 1350981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350981 -515.74007 -515.74007 -34.757422 520.8659 -402.12969 -223.00848 -515.74007 0 1351000 -515.74033 -515.74033 -13.019474 -10.625357 33.223612 -61.656677 -515.74033 0 1351100 -515.74036 -515.74036 -0.53816751 11.221983 -7.4326665 -5.4038195 -515.74036 0 1351200 -515.74036 -515.74036 0.86715798 1.0271728 1.4726304 0.10167069 -515.74036 0 1351300 -515.74036 -515.74036 0.20599767 -1.621503 1.725931 0.51356508 -515.74036 0 1351400 -515.74036 -515.74036 0.027130967 0.018881245 0.032157067 0.03035459 -515.74036 0 1351500 -515.74036 -515.74036 -0.0014642944 -0.0021001193 -0.0076699553 0.0053771914 -515.74036 0 1351600 -515.74036 -515.74036 4.5383189e-06 -0.00014410342 0.00024479434 -8.7075965e-05 -515.74036 0 1351700 -515.74036 -515.74036 -6.6046111e-08 -4.3222275e-07 -4.51405e-07 6.8548942e-07 -515.74036 0 1351796 -515.74036 -515.74036 5.4427527e-09 9.1606156e-09 3.7093112e-09 3.4583313e-09 -515.74036 0 Loop time of 1.28045 on 1 procs for 815 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.740069324 -515.740362172 -515.740362172 Force two-norm initial, final = 0.552422 1.36089e-11 Force max component initial, final = 0.411434 7.2338e-12 Final line search alpha, max atom move = 1 7.2338e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0829 | 1.0829 | 1.0829 | 0.0 | 84.57 Neigh | 0.075661 | 0.075661 | 0.075661 | 0.0 | 5.91 Comm | 0.027326 | 0.027326 | 0.027326 | 0.0 | 2.13 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.06 Other | | 0.09359 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24938 ave 24938 max 24938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24938 Ave neighs/atom = 214.983 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351796 -515.76014 -515.76014 3.5634396 498.2266 -385.55856 -101.97772 -515.76014 0 1351800 -515.76024 -515.76024 -42.468101 -16.334885 31.286872 -142.35629 -515.76024 0 1351900 -515.76026 -515.76026 -0.90367905 0.64211293 -5.123811 1.7706609 -515.76026 0 1352000 -515.76026 -515.76026 -0.7791657 1.334434 -0.1104515 -3.5614796 -515.76026 0 1352100 -515.76026 -515.76026 1.8150789 2.0899909 2.4880029 0.86724298 -515.76026 0 1352195 -515.76026 -515.76026 -0.048304216 -0.089026325 -0.067234423 0.011348102 -515.76026 0 Loop time of 0.491545 on 1 procs for 399 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 = -515.760144003 -515.760257985 -515.760257985 Force two-norm initial, final = 0.504637 0.000107298 Force max component initial, final = 0.393534 7.03015e-05 Final line search alpha, max atom move = 1 7.03015e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43156 | 0.43156 | 0.43156 | 0.0 | 87.80 Neigh | 0.008616 | 0.008616 | 0.008616 | 0.0 | 1.75 Comm | 0.012591 | 0.012591 | 0.012591 | 0.0 | 2.56 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.07 Other | | 0.03833 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24950 ave 24950 max 24950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24950 Ave neighs/atom = 215.086 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 : 1352195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352195 -515.74494 -515.74494 43.113219 425.42459 -348.22241 52.137475 -515.74494 0 1352200 -515.74503 -515.74503 -2.4308331 1.6813739 -6.3364441 -2.637429 -515.74503 0 1352300 -515.74504 -515.74504 1.6926032 3.6682987 4.5059823 -3.0964714 -515.74504 0 1352400 -515.74504 -515.74504 -0.74135413 -1.3905457 -0.38427843 -0.44923827 -515.74504 0 1352500 -515.74504 -515.74504 0.072928347 1.0372144 -0.65422263 -0.16420671 -515.74504 0 1352600 -515.74504 -515.74504 0.000147388 -0.060739734 0.038454205 0.022727694 -515.74504 0 1352700 -515.74504 -515.74504 -1.6247419e-05 0.00021116613 0.0013036725 -0.0015635809 -515.74504 0 1352800 -515.74504 -515.74504 1.6495145e-07 -3.5293165e-06 2.0193099e-06 2.0048609e-06 -515.74504 0 1352900 -515.74504 -515.74504 -2.9374163e-09 -4.3059734e-09 -2.8069657e-09 -1.6993099e-09 -515.74504 0 1352931 -515.74504 -515.74504 2.0629879e-08 5.686003e-09 2.1407854e-08 3.4795781e-08 -515.74504 0 Loop time of 1.24735 on 1 procs for 736 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.744938909 -515.745038725 -515.745038725 Force two-norm initial, final = 0.43759 3.38596e-11 Force max component initial, final = 0.336028 2.74843e-11 Final line search alpha, max atom move = 1 2.74843e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1103 | 1.1103 | 1.1103 | 0.0 | 89.01 Neigh | 0.0057807 | 0.0057807 | 0.0057807 | 0.0 | 0.46 Comm | 0.052223 | 0.052223 | 0.052223 | 0.0 | 4.19 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.06 Other | | 0.07814 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 1352931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352931 -515.68948 -515.68948 82.173749 310.82796 -292.35178 228.04506 -515.68948 0 1353000 -515.68984 -515.68984 7.4453178 7.8571427 10.407313 4.0714974 -515.68984 0 1353100 -515.68984 -515.68984 -1.4819882 -1.3298428 -2.1862179 -0.92990398 -515.68984 0 1353200 -515.68984 -515.68984 0.08055307 0.10909441 0.059113307 0.073451491 -515.68984 0 1353300 -515.68984 -515.68984 0.0026809221 -0.046767977 -0.0057891881 0.060599931 -515.68984 0 1353400 -515.68984 -515.68984 8.1121716e-06 -3.2379622e-05 -1.3072345e-05 6.9788482e-05 -515.68984 0 1353432 -515.68984 -515.68984 2.6601453e-06 4.5506006e-06 -1.0357288e-08 3.4401926e-06 -515.68984 0 Loop time of 1.27696 on 1 procs for 501 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.689479498 -515.689844874 -515.689844874 Force two-norm initial, final = 0.39261 1.13294e-08 Force max component initial, final = 0.245519 3.59428e-09 Final line search alpha, max atom move = 1 3.59428e-09 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1398 | 1.1398 | 1.1398 | 0.0 | 89.26 Neigh | 0.029563 | 0.029563 | 0.029563 | 0.0 | 2.32 Comm | 0.017487 | 0.017487 | 0.017487 | 0.0 | 1.37 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.04 Other | | 0.08945 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24921 ave 24921 max 24921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24921 Ave neighs/atom = 214.836 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353432 -515.59229 -515.59229 120.38367 169.76579 -222.93119 414.31643 -515.59229 0 1353500 -515.59326 -515.59326 15.532028 0.78141438 24.588657 21.226011 -515.59326 0 1353600 -515.59328 -515.59328 -0.60555751 2.485436 4.8180155 -9.120124 -515.59328 0 1353700 -515.59328 -515.59328 -0.45598751 0.40521715 -0.72026075 -1.0529189 -515.59328 0 1353800 -515.59328 -515.59328 0.0953531 -0.60469987 -0.87177396 1.7625331 -515.59328 0 1353900 -515.59328 -515.59328 -0.012166304 0.0097961674 -0.29541665 0.24912157 -515.59328 0 1354000 -515.59328 -515.59328 0.027989654 0.011362416 0.088395714 -0.015789167 -515.59328 0 1354066 -515.59328 -515.59328 -0.00076287087 0.0012637069 0.00035684789 -0.0039091674 -515.59328 0 Loop time of 1.45884 on 1 procs for 634 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.592291421 -515.593275974 -515.593275974 Force two-norm initial, final = 0.422147 3.62426e-06 Force max component initial, final = 0.327286 3.08784e-06 Final line search alpha, max atom move = 1 3.08784e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2294 | 1.2294 | 1.2294 | 0.0 | 84.27 Neigh | 0.06707 | 0.06707 | 0.06707 | 0.0 | 4.60 Comm | 0.068891 | 0.068891 | 0.068891 | 0.0 | 4.72 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.05 Other | | 0.09263 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24873 ave 24873 max 24873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24873 Ave neighs/atom = 214.422 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354066 -515.45584 -515.45584 157.80921 21.591632 -148.75186 600.58784 -515.45584 0 1354100 -515.4577 -515.4577 -4.3521393 -6.651594 -4.8481776 -1.5566463 -515.4577 0 1354200 -515.45781 -515.45781 -0.077389179 0.12421039 0.13728805 -0.49366597 -515.45781 0 1354300 -515.45781 -515.45781 -0.064551009 -0.14462002 -0.17053685 0.12150384 -515.45781 0 1354400 -515.45781 -515.45781 -0.063532438 -0.0075197753 -0.089990273 -0.093087267 -515.45781 0 1354435 -515.45781 -515.45781 0.0011540081 0.0030406416 -0.00091564554 0.0013370281 -515.45781 0 Loop time of 0.681577 on 1 procs for 369 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.455839706 -515.457811371 -515.457811371 Force two-norm initial, final = 0.53078 1.25812e-05 Force max component initial, final = 0.474484 2.49649e-06 Final line search alpha, max atom move = 1 2.49649e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52403 | 0.52403 | 0.52403 | 0.0 | 76.89 Neigh | 0.057595 | 0.057595 | 0.057595 | 0.0 | 8.45 Comm | 0.015039 | 0.015039 | 0.015039 | 0.0 | 2.21 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.06 Other | | 0.08439 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24869 ave 24869 max 24869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24869 Ave neighs/atom = 214.388 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354435 -515.28654 -515.28654 198.6181 -108.75752 -76.459962 781.07177 -515.28654 0 1354500 -515.28979 -515.28979 -6.8092799 0.88902588 -2.5350385 -18.781827 -515.28979 0 1354600 -515.28983 -515.28983 0.21201476 -0.27981944 0.42503888 0.49082484 -515.28983 0 1354700 -515.28983 -515.28983 0.0023022126 -0.053136655 -0.12310897 0.18315226 -515.28983 0 1354800 -515.28983 -515.28983 0.0024624761 0.0023015546 0.002614049 0.0024718248 -515.28983 0 1354900 -515.28983 -515.28983 3.7901334e-05 5.8312234e-05 -1.4396772e-05 6.978854e-05 -515.28983 0 1354939 -515.28983 -515.28983 -1.3681553e-07 3.8329214e-07 -5.4161659e-07 -2.5212215e-07 -515.28983 0 Loop time of 0.917921 on 1 procs for 504 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.286539891 -515.289829454 -515.289829454 Force two-norm initial, final = 0.677409 5.04342e-09 Force max component initial, final = 0.617176 1.17598e-09 Final line search alpha, max atom move = 1 1.17598e-09 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78094 | 0.78094 | 0.78094 | 0.0 | 85.08 Neigh | 0.04022 | 0.04022 | 0.04022 | 0.0 | 4.38 Comm | 0.021244 | 0.021244 | 0.021244 | 0.0 | 2.31 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.07 Other | | 0.07479 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24845 ave 24845 max 24845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24845 Ave neighs/atom = 214.181 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354939 -515.09427 -515.09427 246.18814 -198.10174 -10.42259 947.08874 -515.09427 0 1355000 -515.099 -515.099 -1.2692516 -15.038249 5.468175 5.7623192 -515.099 0 1355100 -515.0991 -515.0991 -2.6183518 -4.0576175 -1.065419 -2.7320189 -515.0991 0 1355200 -515.0991 -515.0991 -2.0322021 -0.76122582 -2.0750078 -3.2603728 -515.0991 0 1355300 -515.0991 -515.0991 0.13881742 4.661855 -5.3339739 1.0885712 -515.0991 0 1355380 -515.0991 -515.0991 0.048301016 0.061981751 0.077865115 0.0050561817 -515.0991 0 Loop time of 0.717786 on 1 procs for 441 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.09426595 -515.09909969 -515.09909969 Force two-norm initial, final = 0.822567 0.000147698 Force max component initial, final = 0.748532 6.15555e-05 Final line search alpha, max atom move = 1 6.15555e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59355 | 0.59355 | 0.59355 | 0.0 | 82.69 Neigh | 0.039482 | 0.039482 | 0.039482 | 0.0 | 5.50 Comm | 0.018411 | 0.018411 | 0.018411 | 0.0 | 2.56 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.07 Other | | 0.06574 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24809 ave 24809 max 24809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24809 Ave neighs/atom = 213.871 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355380 -514.89133 -514.89133 300.48075 -231.08074 44.95278 1087.5702 -514.89133 0 1355400 -514.89699 -514.89699 -22.5255 -30.209416 1.6599077 -39.026992 -514.89699 0 1355500 -514.89772 -514.89772 10.94519 -1.8996101 8.258889 26.476291 -514.89772 0 1355600 -514.89777 -514.89777 0.27692412 0.30965566 0.30802487 0.21309182 -514.89777 0 1355700 -514.89777 -514.89777 -0.0074232355 0.13126171 -0.13615574 -0.017375678 -514.89777 0 1355800 -514.89777 -514.89777 0.012361318 0.01025094 0.026496655 0.00033635926 -514.89777 0 1355900 -514.89777 -514.89777 3.8448251e-06 -4.8628232e-06 8.6206399e-07 1.5535234e-05 -514.89777 0 1355942 -514.89777 -514.89777 5.0056617e-06 5.7815383e-06 4.2900497e-06 4.945397e-06 -514.89777 0 Loop time of 0.966995 on 1 procs for 562 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.891334632 -514.897767252 -514.897767252 Force two-norm initial, final = 0.941404 8.67436e-09 Force max component initial, final = 0.859838 4.57377e-09 Final line search alpha, max atom move = 1 4.57377e-09 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78031 | 0.78031 | 0.78031 | 0.0 | 80.69 Neigh | 0.048441 | 0.048441 | 0.048441 | 0.0 | 5.01 Comm | 0.024729 | 0.024729 | 0.024729 | 0.0 | 2.56 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.07 Other | | 0.1127 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24796 ave 24796 max 24796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24796 Ave neighs/atom = 213.759 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355942 -514.69116 -514.69116 358.80925 -202.0507 87.029634 1191.4488 -514.69116 0 1356000 -514.69885 -514.69885 -7.7188317 -12.416544 -10.515908 -0.2240433 -514.69885 0 1356100 -514.69902 -514.69902 -6.2747506 -15.59385 -7.4697606 4.2393587 -514.69902 0 1356200 -514.69902 -514.69902 -2.0532595 -3.4783716 -5.7847974 3.1033906 -514.69902 0 1356300 -514.69902 -514.69902 -1.3808981 -1.5767956 -0.32803433 -2.2378642 -514.69902 0 1356400 -514.69902 -514.69902 0.0214831 -0.1006759 0.58969611 -0.42457091 -514.69902 0 1356500 -514.69902 -514.69902 0.0011183552 0.002450038 0.001703829 -0.00079880145 -514.69902 0 1356501 -514.69902 -514.69902 -0.016978369 -0.019567864 -0.019538382 -0.011828862 -514.69902 0 Loop time of 0.918263 on 1 procs for 559 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 = -514.691161084 -514.699023906 -514.699023906 Force two-norm initial, final = 1.02108 2.47145e-05 Force max component initial, final = 0.942368 1.54882e-05 Final line search alpha, max atom move = 1 1.54882e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75747 | 0.75747 | 0.75747 | 0.0 | 82.49 Neigh | 0.065655 | 0.065655 | 0.065655 | 0.0 | 7.15 Comm | 0.025116 | 0.025116 | 0.025116 | 0.0 | 2.74 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.07 Other | | 0.06923 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24776 ave 24776 max 24776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24776 Ave neighs/atom = 213.586 Neighbor list builds = 103 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356501 -514.50662 -514.50662 411.48405 -119.9481 116.16259 1238.2377 -514.50662 0 1356600 -514.51536 -514.51536 -4.4971634 -9.6680123 -5.1700054 1.3465276 -514.51536 0 1356700 -514.5154 -514.5154 0.76882523 -0.30316165 5.0107462 -2.4011089 -514.5154 0 1356800 -514.5154 -514.5154 1.6510101 2.6186537 -0.1703414 2.5047181 -514.5154 0 1356900 -514.51541 -514.51541 -0.054535213 -0.033878736 0.026008458 -0.15573536 -514.51541 0 1357000 -514.51541 -514.51541 -0.037275899 -0.048282091 -0.043322335 -0.02022327 -514.51541 0 1357100 -514.51541 -514.51541 -0.0087161483 0.0045053393 0.00033572001 -0.030989504 -514.51541 0 1357195 -514.51541 -514.51541 0.0011391377 0.0012918145 0.00077263094 0.0013529677 -514.51541 0 Loop time of 1.44494 on 1 procs for 694 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.506623712 -514.515405077 -514.515405077 Force two-norm initial, final = 1.04974 1.70931e-06 Force max component initial, final = 0.979914 1.07073e-06 Final line search alpha, max atom move = 1 1.07073e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2184 | 1.2184 | 1.2184 | 0.0 | 84.32 Neigh | 0.12282 | 0.12282 | 0.12282 | 0.0 | 8.50 Comm | 0.027605 | 0.027605 | 0.027605 | 0.0 | 1.91 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.05 Other | | 0.07528 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24772 ave 24772 max 24772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24772 Ave neighs/atom = 213.552 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357195 -514.34812 -514.34812 444.91514 -9.2341975 130.26457 1213.715 -514.34812 0 1357200 -514.35273 -514.35273 -465.9873 -392.50457 -391.58026 -613.87705 -514.35273 0 1357300 -514.3569 -514.3569 -21.959269 -32.388539 -35.326938 1.8376717 -514.3569 0 1357400 -514.35696 -514.35696 0.25653843 -6.0912728 2.7260719 4.1348163 -514.35696 0 1357500 -514.35697 -514.35697 1.4333581 -4.5457784 7.7589246 1.0869281 -514.35697 0 1357600 -514.35697 -514.35697 -0.090395091 -0.094881916 -0.088504699 -0.087798658 -514.35697 0 1357700 -514.35697 -514.35697 -0.0044156633 -0.0035017627 -0.0032093442 -0.0065358831 -514.35697 0 1357800 -514.35697 -514.35697 0.0017543179 0.0024732605 0.0042963249 -0.0015066317 -514.35697 0 1357900 -514.35697 -514.35697 1.9769247e-06 -2.8027946e-05 2.8277412e-05 5.681308e-06 -514.35697 0 1358000 -514.35697 -514.35697 -1.4866543e-07 -9.5677059e-07 5.0074761e-08 4.6069954e-07 -514.35697 0 1358100 -514.35697 -514.35697 -9.4135262e-08 -1.4879626e-07 -5.4839839e-08 -7.876969e-08 -514.35697 0 1358120 -514.35697 -514.35697 -5.294814e-10 -2.4084853e-09 3.8573288e-09 -3.0372877e-09 -514.35697 0 Loop time of 1.27502 on 1 procs for 925 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.348117741 -514.356967021 -514.356967021 Force two-norm initial, final = 1.02266 7.39186e-12 Force max component initial, final = 0.961155 3.05668e-12 Final line search alpha, max atom move = 1 3.05668e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0945 | 1.0945 | 1.0945 | 0.0 | 85.84 Neigh | 0.058726 | 0.058726 | 0.058726 | 0.0 | 4.61 Comm | 0.031983 | 0.031983 | 0.031983 | 0.0 | 2.51 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.07 Other | | 0.08868 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24764 ave 24764 max 24764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24764 Ave neighs/atom = 213.483 Neighbor list builds = 115 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358120 -514.22187 -514.22187 443.28658 94.428007 124.27731 1111.1544 -514.22187 0 1358200 -514.22959 -514.22959 -10.857505 -21.0358 -11.833852 0.29713618 -514.22959 0 1358300 -514.2297 -514.2297 0.20306022 -2.8791218 -1.5830179 5.0713204 -514.2297 0 1358400 -514.22971 -514.22971 -0.1444089 0.86630311 -1.6389986 0.33946878 -514.22971 0 1358500 -514.22971 -514.22971 -0.35507589 -0.17296991 -0.51618838 -0.37606937 -514.22971 0 1358600 -514.22971 -514.22971 -0.00022255987 0.00096392309 0.0029938444 -0.0046254471 -514.22971 0 1358700 -514.22971 -514.22971 0.00026195549 0.00050588652 9.9695679e-05 0.00018028427 -514.22971 0 1358800 -514.22971 -514.22971 -8.1292884e-05 3.3180452e-05 -0.00017895215 -9.8106955e-05 -514.22971 0 1358900 -514.22971 -514.22971 2.4955711e-07 2.2112187e-07 -2.7539939e-07 8.0294884e-07 -514.22971 0 1358955 -514.22971 -514.22971 4.4636017e-09 2.5277602e-10 -2.2060417e-09 1.5344071e-08 -514.22971 0 Loop time of 1.35883 on 1 procs for 835 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.221871153 -514.229706544 -514.229706544 Force two-norm initial, final = 0.937277 1.42266e-11 Force max component initial, final = 0.880612 1.21618e-11 Final line search alpha, max atom move = 1 1.21618e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1544 | 1.1544 | 1.1544 | 0.0 | 84.96 Neigh | 0.079579 | 0.079579 | 0.079579 | 0.0 | 5.86 Comm | 0.029241 | 0.029241 | 0.029241 | 0.0 | 2.15 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.06 Other | | 0.09458 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24760 ave 24760 max 24760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24760 Ave neighs/atom = 213.448 Neighbor list builds = 101 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358955 -514.12923 -514.12923 403.74228 169.66151 103.01086 938.55448 -514.12923 0 1359000 -514.13454 -514.13454 -6.5794107 -70.015005 21.388295 28.888477 -514.13454 0 1359100 -514.13514 -514.13514 -3.0325454 -0.63975142 -5.5705393 -2.8873456 -514.13514 0 1359200 -514.13514 -514.13514 -0.68666555 -0.95611577 -1.2242934 0.12041254 -514.13514 0 1359300 -514.13514 -514.13514 0.12599035 0.037421082 0.12026235 0.22028762 -514.13514 0 1359400 -514.13514 -514.13514 0.0084728325 -0.0015883347 -0.03284686 0.059853692 -514.13514 0 1359496 -514.13514 -514.13514 0.00011780572 0.0003240149 0.00074918802 -0.00071978575 -514.13514 0 Loop time of 0.740302 on 1 procs for 541 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.129234456 -514.135143791 -514.135143791 Force two-norm initial, final = 0.798939 8.80235e-07 Force max component initial, final = 0.744418 5.94642e-07 Final line search alpha, max atom move = 1 5.94642e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60697 | 0.60697 | 0.60697 | 0.0 | 81.99 Neigh | 0.05032 | 0.05032 | 0.05032 | 0.0 | 6.80 Comm | 0.030937 | 0.030937 | 0.030937 | 0.0 | 4.18 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.07 Other | | 0.05146 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24752 ave 24752 max 24752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24752 Ave neighs/atom = 213.379 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359496 -514.06784 -514.06784 328.80197 199.87487 74.325443 712.2056 -514.06784 0 1359500 -514.06875 -514.06875 -498.47327 -1212.8092 -864.14951 581.5389 -514.06875 0 1359600 -514.0714 -514.0714 10.866351 55.199954 -7.1754896 -15.42541 -514.0714 0 1359700 -514.07143 -514.07143 0.30747365 -1.1709228 0.56639266 1.5269511 -514.07143 0 1359800 -514.07143 -514.07143 0.042984912 -0.34210283 0.071023912 0.40003366 -514.07143 0 1359828 -514.07143 -514.07143 0.00011340395 -0.00012473545 0.0066358613 -0.006170914 -514.07143 0 Loop time of 0.438659 on 1 procs for 332 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.067844536 -514.071429268 -514.071429268 Force two-norm initial, final = 0.617268 2.12424e-05 Force max component initial, final = 0.565312 5.57905e-06 Final line search alpha, max atom move = 1 5.57905e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34832 | 0.34832 | 0.34832 | 0.0 | 79.41 Neigh | 0.043305 | 0.043305 | 0.043305 | 0.0 | 9.87 Comm | 0.013268 | 0.013268 | 0.013268 | 0.0 | 3.02 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.07 Other | | 0.03339 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24752 ave 24752 max 24752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24752 Ave neighs/atom = 213.379 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359828 -514.03369 -514.03369 216.91466 163.85309 40.491644 446.39925 -514.03369 0 1359900 -514.03508 -514.03508 -14.148252 -85.212256 -64.679967 107.44747 -514.03508 0 1360000 -514.03517 -514.03517 -2.3434904 -4.0409263 -4.1698505 1.1803056 -514.03517 0 1360100 -514.03517 -514.03517 -1.279914 -1.054558 -0.4907654 -2.2944186 -514.03517 0 1360200 -514.03517 -514.03517 0.029542192 -0.50323211 -0.060693439 0.65255213 -514.03517 0 1360300 -514.03517 -514.03517 -0.00052906538 0.0064080247 -0.007686255 -0.00030896588 -514.03517 0 1360400 -514.03517 -514.03517 0.003145148 0.0032240813 0.0056797125 0.00053165015 -514.03517 0 1360500 -514.03517 -514.03517 -3.5578215e-05 -5.201539e-05 -1.9303165e-05 -3.5416089e-05 -514.03517 0 1360600 -514.03517 -514.03517 -5.3068209e-09 -5.8236564e-08 6.3852491e-08 -2.153639e-08 -514.03517 0 1360619 -514.03517 -514.03517 1.0269697e-09 -6.5462623e-09 -9.2424907e-09 1.8869662e-08 -514.03517 0 Loop time of 1.24037 on 1 procs for 791 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.033686029 -514.035169179 -514.035169179 Force two-norm initial, final = 0.395328 6.44483e-11 Force max component initial, final = 0.354547 1.49882e-11 Final line search alpha, max atom move = 1 1.49882e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0296 | 1.0296 | 1.0296 | 0.0 | 83.01 Neigh | 0.031905 | 0.031905 | 0.031905 | 0.0 | 2.57 Comm | 0.074826 | 0.074826 | 0.074826 | 0.0 | 6.03 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.06 Other | | 0.1031 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24733 ave 24733 max 24733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24733 Ave neighs/atom = 213.216 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360619 -514.02303 -514.02303 79.519602 73.219187 4.9827169 160.3569 -514.02303 0 1360700 -514.02325 -514.02325 1.5560931 6.4401576 -1.8976315 0.12575311 -514.02325 0 1360800 -514.02326 -514.02326 -2.2495589 -4.0187799 3.9665595 -6.6964562 -514.02326 0 1360900 -514.02326 -514.02326 -0.0028556478 -0.12918029 0.24601188 -0.12539853 -514.02326 0 1361000 -514.02326 -514.02326 0.0052689084 -0.012107089 -0.019514913 0.047428727 -514.02326 0 1361100 -514.02326 -514.02326 -0.00086152428 -0.0021758113 -0.0036523025 0.0032435409 -514.02326 0 1361200 -514.02326 -514.02326 1.4738374e-05 -9.3082451e-05 2.9317571e-05 0.00010798 -514.02326 0 1361285 -514.02326 -514.02326 1.5049988e-08 -3.594011e-07 -3.6980807e-07 7.7435913e-07 -514.02326 0 Loop time of 0.794651 on 1 procs for 666 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 = -514.023027774 -514.023257046 -514.023257046 Force two-norm initial, final = 0.146592 1.27938e-09 Force max component initial, final = 0.127414 6.15294e-10 Final line search alpha, max atom move = 1 6.15294e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6906 | 0.6906 | 0.6906 | 0.0 | 86.91 Neigh | 0.019573 | 0.019573 | 0.019573 | 0.0 | 2.46 Comm | 0.021146 | 0.021146 | 0.021146 | 0.0 | 2.66 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.08 Other | | 0.06261 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24709 ave 24709 max 24709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24709 Ave neighs/atom = 213.009 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 : 1361285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361285 -514.0342 -514.0342 -66.25613 -40.424674 -29.358737 -128.98498 -514.0342 0 1361300 -514.03431 -514.03431 -2.4464329 -0.36035532 4.5434762 -11.522419 -514.03431 0 1361400 -514.03438 -514.03438 0.44964999 2.147795 -5.1817354 4.3828904 -514.03438 0 1361500 -514.03438 -514.03438 -1.1172115 -0.90479687 -1.316942 -1.1298955 -514.03438 0 1361600 -514.03438 -514.03438 -0.0091817159 0.014247313 -0.0064152227 -0.035377238 -514.03438 0 1361700 -514.03438 -514.03438 -0.0011949805 -0.024309608 -0.019622743 0.04034741 -514.03438 0 1361800 -514.03438 -514.03438 7.3281109e-05 0.00021268186 -0.00010399228 0.00011115374 -514.03438 0 1361900 -514.03438 -514.03438 2.0719624e-06 2.2759667e-06 2.2273081e-06 1.7126122e-06 -514.03438 0 1361944 -514.03438 -514.03438 4.5038984e-08 1.4330222e-07 -8.4587041e-08 7.6401775e-08 -514.03438 0 Loop time of 1.16774 on 1 procs for 659 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.034201131 -514.034381017 -514.034381017 Force two-norm initial, final = 0.116633 2.17737e-10 Force max component initial, final = 0.102502 1.13867e-10 Final line search alpha, max atom move = 1 1.13867e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0109 | 1.0109 | 1.0109 | 0.0 | 86.57 Neigh | 0.019253 | 0.019253 | 0.019253 | 0.0 | 1.65 Comm | 0.037059 | 0.037059 | 0.037059 | 0.0 | 3.17 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.05 Other | | 0.09974 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24709 ave 24709 max 24709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24709 Ave neighs/atom = 213.009 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 : 1361944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361944 -514.06824 -514.06824 -205.63666 -142.83146 -64.053287 -410.02523 -514.06824 0 1362000 -514.06943 -514.06943 -10.715316 28.343942 -27.866627 -32.623264 -514.06943 0 1362100 -514.06955 -514.06955 -7.2434996 -11.935456 15.169395 -24.964438 -514.06955 0 1362200 -514.06958 -514.06958 0.14893459 -0.69538569 3.8375836 -2.6953942 -514.06958 0 1362300 -514.06958 -514.06958 1.2725927 1.3510981 1.4562932 1.0103868 -514.06958 0 1362400 -514.06958 -514.06958 -0.11001217 -0.14695413 0.10620755 -0.28928993 -514.06958 0 1362421 -514.06958 -514.06958 0.023325839 0.0037958402 0.02693518 0.039246496 -514.06958 0 Loop time of 0.849891 on 1 procs for 477 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.068244153 -514.069579327 -514.069579327 Force two-norm initial, final = 0.364424 5.25667e-05 Force max component initial, final = 0.325798 3.11822e-05 Final line search alpha, max atom move = 1 3.11822e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66172 | 0.66172 | 0.66172 | 0.0 | 77.86 Neigh | 0.10757 | 0.10757 | 0.10757 | 0.0 | 12.66 Comm | 0.022842 | 0.022842 | 0.022842 | 0.0 | 2.69 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.06 Other | | 0.05709 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24703 ave 24703 max 24703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24703 Ave neighs/atom = 212.957 Neighbor list builds = 130 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362421 -514.12835 -514.12835 -322.86768 -201.12414 -97.070981 -670.40792 -514.12835 0 1362500 -514.13164 -514.13164 -27.423694 -87.010597 16.753148 -12.013634 -514.13164 0 1362600 -514.13171 -514.13171 1.3561916 5.8867121 1.3098854 -3.1280228 -514.13171 0 1362700 -514.13171 -514.13171 0.92759006 1.2393463 0.66148766 0.88193625 -514.13171 0 1362800 -514.13171 -514.13171 -0.00067409528 0.0088741838 0.00023939352 -0.011135863 -514.13171 0 1362900 -514.13171 -514.13171 0.0010361089 -0.0017252048 0.0056715576 -0.00083802605 -514.13171 0 1362907 -514.13171 -514.13171 0.00015137964 0.0014932482 -0.0060153277 0.0049762184 -514.13171 0 Loop time of 0.799371 on 1 procs for 486 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.12835015 -514.131708328 -514.131708328 Force two-norm initial, final = 0.586923 6.33557e-06 Force max component initial, final = 0.532489 4.77513e-06 Final line search alpha, max atom move = 1 4.77513e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61041 | 0.61041 | 0.61041 | 0.0 | 76.36 Neigh | 0.090305 | 0.090305 | 0.090305 | 0.0 | 11.30 Comm | 0.037081 | 0.037081 | 0.037081 | 0.0 | 4.64 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.07 Other | | 0.06089 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24715 ave 24715 max 24715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24715 Ave neighs/atom = 213.06 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362907 -514.21843 -514.21843 -412.08929 -201.8369 -125.18294 -909.24803 -514.21843 0 1363000 -514.22417 -514.22417 22.000673 2.4085362 41.443308 22.150175 -514.22417 0 1363100 -514.22421 -514.22421 1.4922317 2.021989 1.5314652 0.92324089 -514.22421 0 1363200 -514.22421 -514.22421 0.092268589 0.96464092 0.59597777 -1.2838129 -514.22421 0 1363300 -514.22421 -514.22421 0.018466429 0.48002996 -0.24149107 -0.18313961 -514.22421 0 1363400 -514.22421 -514.22421 0.0011941169 -0.0019221711 8.1842362e-05 0.0054226793 -514.22421 0 1363500 -514.22421 -514.22421 5.586307e-05 -0.0002440194 -0.00023178706 0.00064339566 -514.22421 0 1363568 -514.22421 -514.22421 1.2184405e-06 1.7542735e-06 1.6407558e-06 2.6029221e-07 -514.22421 0 Loop time of 1.17123 on 1 procs for 661 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.218427815 -514.224209308 -514.224209308 Force two-norm initial, final = 0.781458 2.70823e-09 Force max component initial, final = 0.721768 1.39164e-09 Final line search alpha, max atom move = 1 1.39164e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98039 | 0.98039 | 0.98039 | 0.0 | 83.71 Neigh | 0.063089 | 0.063089 | 0.063089 | 0.0 | 5.39 Comm | 0.028324 | 0.028324 | 0.028324 | 0.0 | 2.42 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.07 Other | | 0.09851 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24727 ave 24727 max 24727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24727 Ave neighs/atom = 213.164 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363568 -514.34163 -514.34163 -481.04435 -166.08661 -147.58461 -1129.4618 -514.34163 0 1363600 -514.34869 -514.34869 -108.61295 384.87089 -300.20722 -410.50252 -514.34869 0 1363700 -514.34979 -514.34979 0.93533051 -9.3704872 2.5536942 9.6227845 -514.34979 0 1363800 -514.34979 -514.34979 -1.5374401 -4.2363007 6.7168744 -7.092894 -514.34979 0 1363900 -514.34979 -514.34979 2.1604804 1.2116435 3.8737817 1.3960161 -514.34979 0 1364000 -514.3498 -514.3498 0.013748648 0.033263352 0.031875686 -0.023893094 -514.3498 0 1364100 -514.3498 -514.3498 -0.0057001038 -0.0042603798 -0.004971658 -0.0078682737 -514.3498 0 1364200 -514.3498 -514.3498 -6.8215205e-06 -0.00012457295 -5.3601882e-06 0.00010946858 -514.3498 0 1364300 -514.3498 -514.3498 -2.3623195e-05 -2.3721327e-05 -2.6608159e-05 -2.0540098e-05 -514.3498 0 1364383 -514.3498 -514.3498 -1.2329365e-07 1.530692e-07 -2.4320051e-09 -5.2051816e-07 -514.3498 0 Loop time of 1.70813 on 1 procs for 815 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.341632837 -514.349795223 -514.349795223 Force two-norm initial, final = 0.957314 4.3528e-10 Force max component initial, final = 0.895918 4.12842e-10 Final line search alpha, max atom move = 1 4.12842e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4721 | 1.4721 | 1.4721 | 0.0 | 86.18 Neigh | 0.067118 | 0.067118 | 0.067118 | 0.0 | 3.93 Comm | 0.048542 | 0.048542 | 0.048542 | 0.0 | 2.84 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.05 Other | | 0.1193 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24739 ave 24739 max 24739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24739 Ave neighs/atom = 213.267 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364383 -514.49877 -514.49877 -519.9842 -96.369441 -157.72421 -1305.859 -514.49877 0 1364400 -514.50581 -514.50581 171.2904 -19.568289 138.75517 394.68431 -514.50581 0 1364500 -514.50856 -514.50856 -9.5485503 22.102161 -73.84012 23.092308 -514.50856 0 1364600 -514.50861 -514.50861 0.2516349 -2.9756648 -4.783478 8.5140475 -514.50861 0 1364700 -514.50861 -514.50861 -3.6781599 -2.7311762 -2.4539793 -5.8493244 -514.50861 0 1364800 -514.50861 -514.50861 -1.3242127 -2.6924958 -1.2036247 -0.076517429 -514.50861 0 1364900 -514.50861 -514.50861 -0.06068414 -0.0767728 -0.10273619 -0.0025434265 -514.50861 0 1365000 -514.50861 -514.50861 -0.097384401 0.033500027 -0.15758094 -0.16807229 -514.50861 0 1365100 -514.50861 -514.50861 -0.0015839399 -0.0056996603 0.0050878702 -0.0041400298 -514.50861 0 1365200 -514.50861 -514.50861 -0.00012881796 -0.00028697936 -0.00017019673 7.0722203e-05 -514.50861 0 1365287 -514.50861 -514.50861 2.0312143e-07 9.0336472e-07 3.9707988e-07 -6.910803e-07 -514.50861 0 Loop time of 1.93173 on 1 procs for 904 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.498771897 -514.50861303 -514.50861303 Force two-norm initial, final = 1.09653 9.57487e-10 Force max component initial, final = 1.035 7.15391e-10 Final line search alpha, max atom move = 1 7.15391e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6107 | 1.6107 | 1.6107 | 0.0 | 83.38 Neigh | 0.12202 | 0.12202 | 0.12202 | 0.0 | 6.32 Comm | 0.066128 | 0.066128 | 0.066128 | 0.0 | 3.42 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.05 Other | | 0.1317 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24771 ave 24771 max 24771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24771 Ave neighs/atom = 213.543 Neighbor list builds = 134 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365287 -514.68611 -514.68611 -518.29817 2.4332235 -148.2103 -1409.1174 -514.68611 0 1365300 -514.69312 -514.69312 -192.89844 34.203165 -69.482583 -543.41589 -514.69312 0 1365400 -514.69632 -514.69632 112.07446 121.36851 59.482208 155.37265 -514.69632 0 1365500 -514.69642 -514.69642 -0.49671451 0.30485832 1.509853 -3.3048549 -514.69642 0 1365600 -514.69642 -514.69642 -2.8881328 -3.4577311 -1.6799692 -3.5266982 -514.69642 0 1365700 -514.69642 -514.69642 -2.5674128 1.5897604 -3.4013803 -5.8906184 -514.69642 0 1365800 -514.69642 -514.69642 -0.012661887 0.023111672 -0.026603354 -0.034493979 -514.69642 0 1365900 -514.69642 -514.69642 -0.0090814048 0.0042869071 0.087609474 -0.1191406 -514.69642 0 1366000 -514.69642 -514.69642 0.0019905023 -0.010906291 -0.0039510199 0.020828818 -514.69642 0 1366100 -514.69642 -514.69642 -6.8885726e-08 8.8190312e-08 -2.0782738e-07 -8.7020107e-08 -514.69642 0 1366193 -514.69642 -514.69642 1.200994e-09 1.729214e-08 4.5537982e-08 -5.922714e-08 -514.69642 0 Loop time of 1.40503 on 1 procs for 906 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.686113855 -514.69642429 -514.69642429 Force two-norm initial, final = 1.17776 6.29889e-11 Force max component initial, final = 1.11593 4.69034e-11 Final line search alpha, max atom move = 1 4.69034e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1605 | 1.1605 | 1.1605 | 0.0 | 82.60 Neigh | 0.094083 | 0.094083 | 0.094083 | 0.0 | 6.70 Comm | 0.035442 | 0.035442 | 0.035442 | 0.0 | 2.52 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.07 Other | | 0.1138 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776 ave 4776 max 4776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 Neighbor list builds = 112 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366193 -514.89467 -514.89467 -482.21254 99.942087 -120.24276 -1426.337 -514.89467 0 1366200 -514.90019 -514.90019 -259.66465 -163.23976 -379.59693 -236.15725 -514.90019 0 1366300 -514.9042 -514.9042 -107.38234 -164.55323 -89.478827 -68.114972 -514.9042 0 1366400 -514.90425 -514.90425 -5.7486764 -7.4831249 -3.090436 -6.6724684 -514.90425 0 1366500 -514.90426 -514.90426 0.025627241 -0.29804902 0.14763535 0.22729539 -514.90426 0 1366600 -514.90426 -514.90426 0.00070527406 -0.00035240689 -0.003792098 0.006260327 -514.90426 0 1366700 -514.90426 -514.90426 1.3220117e-06 1.4750867e-06 1.2451097e-06 1.2458388e-06 -514.90426 0 1366774 -514.90426 -514.90426 6.1866911e-09 1.8501816e-09 1.874145e-09 1.4835747e-08 -514.90426 0 Loop time of 1.08183 on 1 procs for 581 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.89467022 -514.904257157 -514.904257157 Force two-norm initial, final = 1.19264 2.45374e-11 Force max component initial, final = 1.12872 1.17408e-11 Final line search alpha, max atom move = 1 1.17408e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82978 | 0.82978 | 0.82978 | 0.0 | 76.70 Neigh | 0.10337 | 0.10337 | 0.10337 | 0.0 | 9.56 Comm | 0.034022 | 0.034022 | 0.034022 | 0.0 | 3.14 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.05 Other | | 0.1139 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24820 ave 24820 max 24820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24820 Ave neighs/atom = 213.966 Neighbor list builds = 97 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366774 -515.11163 -515.11163 -424.53165 163.61473 -77.342087 -1359.8676 -515.11163 0 1366800 -515.11877 -515.11877 -177.94431 117.64984 -299.36208 -352.1207 -515.11877 0 1366900 -515.11963 -515.11963 50.418948 47.392218 36.217194 67.647433 -515.11963 0 1367000 -515.11967 -515.11967 -0.9705769 8.6515713 -4.5173849 -7.0459171 -515.11967 0 1367100 -515.11967 -515.11967 -0.022268096 -0.2515813 -0.0041805654 0.18895757 -515.11967 0 1367200 -515.11967 -515.11967 -0.017804256 0.047388931 -0.057290234 -0.043511463 -515.11967 0 1367300 -515.11967 -515.11967 3.8134165e-06 9.5006022e-05 -5.4623167e-05 -2.8942606e-05 -515.11967 0 1367400 -515.11967 -515.11967 9.5384974e-08 1.8879305e-07 1.7609214e-07 -7.8730266e-08 -515.11967 0 1367416 -515.11967 -515.11967 6.2363162e-08 1.5757093e-07 6.517099e-07 -6.2219134e-07 -515.11967 0 Loop time of 0.876668 on 1 procs for 642 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.111634818 -515.119666139 -515.119666139 Force two-norm initial, final = 1.14066 7.4035e-10 Force max component initial, final = 1.07545 5.15199e-10 Final line search alpha, max atom move = 1 5.15199e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68483 | 0.68483 | 0.68483 | 0.0 | 78.12 Neigh | 0.074337 | 0.074337 | 0.074337 | 0.0 | 8.48 Comm | 0.051408 | 0.051408 | 0.051408 | 0.0 | 5.86 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.07 Other | | 0.06533 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24858 ave 24858 max 24858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24858 Ave neighs/atom = 214.293 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367416 -515.32249 -515.32249 -356.46333 176.66719 -20.437149 -1225.62 -515.32249 0 1367500 -515.32846 -515.32846 2.308846 74.144406 -28.909839 -38.308029 -515.32846 0 1367600 -515.3286 -515.3286 -0.27980614 0.19390755 1.2645576 -2.2978836 -515.3286 0 1367700 -515.3286 -515.3286 2.4876299 -0.46735734 1.9609262 5.9693209 -515.3286 0 1367800 -515.3286 -515.3286 0.70652681 0.39767362 5.8136497 -4.0917429 -515.3286 0 1367900 -515.3286 -515.3286 -0.2230095 0.20246148 -0.9508929 0.079402916 -515.3286 0 1368000 -515.3286 -515.3286 0.099154707 0.044818685 0.23227298 0.020372454 -515.3286 0 1368100 -515.3286 -515.3286 0.001862964 -0.0331821 0.065036836 -0.026265843 -515.3286 0 1368200 -515.3286 -515.3286 -8.8477383e-05 -5.888676e-05 -0.00012018901 -8.6356382e-05 -515.3286 0 1368300 -515.3286 -515.3286 1.5269267e-08 1.0993684e-08 2.2746198e-08 1.2067921e-08 -515.3286 0 1368347 -515.3286 -515.3286 -7.6309235e-09 -4.6732443e-09 -7.3733488e-09 -1.0846177e-08 -515.3286 0 Loop time of 1.19094 on 1 procs for 931 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.322494087 -515.328603054 -515.328603054 Force two-norm initial, final = 1.03052 1.3975e-11 Force max component initial, final = 0.968807 8.57475e-12 Final line search alpha, max atom move = 1 8.57475e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99893 | 0.99893 | 0.99893 | 0.0 | 83.88 Neigh | 0.053046 | 0.053046 | 0.053046 | 0.0 | 4.45 Comm | 0.032618 | 0.032618 | 0.032618 | 0.0 | 2.74 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.07 Other | | 0.1053 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24830 ave 24830 max 24830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24830 Ave neighs/atom = 214.052 Neighbor list builds = 97 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368347 -515.51322 -515.51322 -289.00394 132.15867 46.936599 -1046.1071 -515.51322 0 1368400 -515.51721 -515.51721 19.808473 17.710264 22.755722 18.959433 -515.51721 0 1368500 -515.51743 -515.51743 -5.0407957 -10.292401 -5.9907154 1.1607295 -515.51743 0 1368600 -515.51743 -515.51743 -0.98781064 -1.0816894 -1.4893372 -0.39240534 -515.51743 0 1368700 -515.51743 -515.51743 0.11145185 -1.4605897 0.042755007 1.7521903 -515.51743 0 1368800 -515.51743 -515.51743 0.003291772 0.0052936383 0.0047387689 -0.00015709109 -515.51743 0 1368900 -515.51743 -515.51743 2.4434118e-05 -8.0768013e-05 1.8754774e-05 0.00013531559 -515.51743 0 1369000 -515.51743 -515.51743 4.3663316e-07 4.3298715e-07 3.1312893e-06 -2.254377e-06 -515.51743 0 1369100 -515.51743 -515.51743 4.2112204e-08 -9.2348683e-07 1.067877e-06 -1.8053572e-08 -515.51743 0 1369152 -515.51743 -515.51743 -3.1536078e-08 -6.4188867e-09 -4.2415577e-08 -4.577377e-08 -515.51743 0 Loop time of 1.34671 on 1 procs for 805 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.513221402 -515.517433287 -515.517433287 Force two-norm initial, final = 0.879023 4.97133e-11 Force max component initial, final = 0.826607 3.61748e-11 Final line search alpha, max atom move = 1 3.61748e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1526 | 1.1526 | 1.1526 | 0.0 | 85.59 Neigh | 0.042054 | 0.042054 | 0.042054 | 0.0 | 3.12 Comm | 0.027709 | 0.027709 | 0.027709 | 0.0 | 2.06 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.06 Other | | 0.1234 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369152 -515.67202 -515.67202 -225.75419 36.738523 122.08609 -836.08718 -515.67202 0 1369200 -515.67448 -515.67448 -13.231024 -33.545119 22.312357 -28.460311 -515.67448 0 1369300 -515.67459 -515.67459 2.1724805 0.5231503 6.1620055 -0.1677142 -515.67459 0 1369400 -515.67459 -515.67459 0.28710647 0.40502533 0.065879351 0.39041472 -515.67459 0 1369500 -515.67459 -515.67459 1.2096401 1.2575328 -0.18597545 2.5573629 -515.67459 0 1369600 -515.67459 -515.67459 -0.00069943597 0.1226421 0.027908724 -0.15264913 -515.67459 0 1369601 -515.67459 -515.67459 -0.0046660811 -0.013767927 0.00010203334 -0.00033234963 -515.67459 0 Loop time of 0.514311 on 1 procs for 449 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 = -515.672021883 -515.674590785 -515.674590785 Force two-norm initial, final = 0.704501 3.46246e-05 Force max component initial, final = 0.660482 1.08731e-05 Final line search alpha, max atom move = 1 1.08731e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42882 | 0.42882 | 0.42882 | 0.0 | 83.38 Neigh | 0.0295 | 0.0295 | 0.0295 | 0.0 | 5.74 Comm | 0.014988 | 0.014988 | 0.014988 | 0.0 | 2.91 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.08 Other | | 0.04049 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24887 ave 24887 max 24887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24887 Ave neighs/atom = 214.543 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369601 -515.79046 -515.79046 -166.97269 -93.01035 201.55564 -609.46336 -515.79046 0 1369700 -515.79177 -515.79177 0.48246051 -0.58109754 -1.1596687 3.1881478 -515.79177 0 1369800 -515.79178 -515.79178 1.0682316 1.3274055 2.2857009 -0.40841164 -515.79178 0 1369900 -515.79178 -515.79178 -0.11086587 -0.2543948 0.00067271661 -0.07887552 -515.79178 0 1370000 -515.79178 -515.79178 -0.001705245 0.00070608607 -0.0038520607 -0.0019697602 -515.79178 0 1370100 -515.79178 -515.79178 -0.00081076022 0.0002653243 -0.0017233826 -0.00097422234 -515.79178 0 1370200 -515.79178 -515.79178 -1.8628232e-07 6.5204314e-08 -3.9714609e-07 -2.2690519e-07 -515.79178 0 1370216 -515.79178 -515.79178 7.0324955e-07 5.0803609e-07 9.3000388e-07 6.7170867e-07 -515.79178 0 Loop time of 0.960979 on 1 procs for 615 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.790461521 -515.791781119 -515.791781119 Force two-norm initial, final = 0.537709 1.3028e-09 Force max component initial, final = 0.481369 7.34385e-10 Final line search alpha, max atom move = 1 7.34385e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76033 | 0.76033 | 0.76033 | 0.0 | 79.12 Neigh | 0.070715 | 0.070715 | 0.070715 | 0.0 | 7.36 Comm | 0.031541 | 0.031541 | 0.031541 | 0.0 | 3.28 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.06 Other | | 0.09771 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24902 ave 24902 max 24902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24902 Ave neighs/atom = 214.672 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370216 -515.8642 -515.8642 -113.05068 -236.42684 278.50151 -381.22673 -515.8642 0 1370300 -515.86471 -515.86471 1.7290287 2.6771239 2.8149918 -0.30502959 -515.86471 0 1370400 -515.86472 -515.86472 0.31654811 2.6657177 1.1028589 -2.8189323 -515.86472 0 1370500 -515.86472 -515.86472 0.4280017 0.37916951 1.2020484 -0.29721282 -515.86472 0 1370600 -515.86472 -515.86472 -0.035462658 0.25254445 -0.20304957 -0.15588286 -515.86472 0 1370700 -515.86472 -515.86472 0.010492667 0.0071275094 0.016213068 0.0081374254 -515.86472 0 1370800 -515.86472 -515.86472 3.9873141e-05 -7.7621845e-05 0.00011591864 8.1322627e-05 -515.86472 0 1370900 -515.86472 -515.86472 -2.9276078e-06 -6.8077166e-06 -6.8085042e-06 4.8333974e-06 -515.86472 0 1371000 -515.86472 -515.86472 -9.1481334e-09 -2.9075631e-08 -1.109138e-08 1.2722611e-08 -515.86472 0 1371066 -515.86472 -515.86472 1.8910907e-08 5.1540617e-08 2.1014186e-09 3.0906864e-09 -515.86472 0 Loop time of 0.934097 on 1 procs for 850 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.86419955 -515.864719073 -515.864719073 Force two-norm initial, final = 0.429201 4.13196e-11 Force max component initial, final = 0.301066 4.07034e-11 Final line search alpha, max atom move = 1 4.07034e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80339 | 0.80339 | 0.80339 | 0.0 | 86.01 Neigh | 0.027432 | 0.027432 | 0.027432 | 0.0 | 2.94 Comm | 0.026141 | 0.026141 | 0.026141 | 0.0 | 2.80 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.08 Other | | 0.07622 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 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 : 1371066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371066 -515.89313 -515.89313 -65.186203 -373.51378 343.52206 -165.56689 -515.89313 0 1371100 -515.89327 -515.89327 -4.3166233 -1.7871813 1.8118608 -12.97455 -515.89327 0 1371200 -515.89327 -515.89327 -1.6796129 1.8599675 -0.69948059 -6.1993257 -515.89327 0 1371300 -515.89327 -515.89327 -1.1833247 -1.7119718 -2.3333247 0.49532234 -515.89327 0 1371400 -515.89327 -515.89327 1.41483 1.734571 1.6883448 0.82157433 -515.89327 0 1371500 -515.89327 -515.89327 0.051106825 0.0556944 0.06120673 0.036419346 -515.89327 0 1371515 -515.89327 -515.89327 0.021436394 0.021402445 0.016498668 0.026408069 -515.89327 0 Loop time of 0.529242 on 1 procs for 449 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.893133275 -515.893274418 -515.893274418 Force two-norm initial, final = 0.423759 3.56316e-05 Force max component initial, final = 0.294953 2.0854e-05 Final line search alpha, max atom move = 1 2.0854e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45108 | 0.45108 | 0.45108 | 0.0 | 85.23 Neigh | 0.019182 | 0.019182 | 0.019182 | 0.0 | 3.62 Comm | 0.014844 | 0.014844 | 0.014844 | 0.0 | 2.80 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.07 Other | | 0.04366 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 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 : 1371515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371515 -515.88102 -515.88102 -22.018145 -483.86231 390.84601 26.96186 -515.88102 0 1371600 -515.88112 -515.88112 0.44882092 0.36585757 0.21400244 0.76660275 -515.88112 0 1371700 -515.88112 -515.88112 1.4681281 1.0550503 2.711488 0.63784585 -515.88112 0 1371800 -515.88112 -515.88112 0.28823852 0.1050182 0.8043688 -0.044671449 -515.88112 0 1371900 -515.88112 -515.88112 0.028921522 0.24701885 0.12669754 -0.28695183 -515.88112 0 1372000 -515.88112 -515.88112 0.0011833459 0.0068514439 0.00088235266 -0.004183759 -515.88112 0 1372018 -515.88112 -515.88112 0.0011112508 0.0012399137 -0.0092897376 0.011383576 -515.88112 0 Loop time of 0.611576 on 1 procs for 503 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 = -515.881024481 -515.881115508 -515.881115508 Force two-norm initial, final = 0.492 1.4045e-05 Force max component initial, final = 0.382077 8.98867e-06 Final line search alpha, max atom move = 1 8.98867e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54528 | 0.54528 | 0.54528 | 0.0 | 89.16 Neigh | 0.003551 | 0.003551 | 0.003551 | 0.0 | 0.58 Comm | 0.014808 | 0.014808 | 0.014808 | 0.0 | 2.42 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.08 Other | | 0.04733 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24893 ave 24893 max 24893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24893 Ave neighs/atom = 214.595 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372018 -515.83475 -515.83475 18.131757 -551.3947 416.76763 189.02234 -515.83475 0 1372100 -515.835 -515.835 1.6567539 -0.82175764 3.2200214 2.5719981 -515.835 0 1372200 -515.835 -515.835 1.0635326 1.6973498 -0.71754228 2.2107904 -515.835 0 1372300 -515.835 -515.835 0.35334633 -0.16055209 0.83161761 0.38897348 -515.835 0 1372400 -515.835 -515.835 -0.046742857 -0.30798245 0.1210217 0.046732177 -515.835 0 1372450 -515.835 -515.835 -0.015785002 -0.013374388 -0.015867432 -0.018113185 -515.835 0 Loop time of 0.514309 on 1 procs for 432 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 = -515.834754217 -515.835000955 -515.835000955 Force two-norm initial, final = 0.568981 2.1933e-05 Force max component initial, final = 0.435398 1.43019e-05 Final line search alpha, max atom move = 1 1.43019e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43708 | 0.43708 | 0.43708 | 0.0 | 84.98 Neigh | 0.0086253 | 0.0086253 | 0.0086253 | 0.0 | 1.68 Comm | 0.013926 | 0.013926 | 0.013926 | 0.0 | 2.71 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.08 Other | | 0.05418 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372450 -515.90083 -515.90083 -76.591571 -22.686028 103.64653 -310.73521 -515.90083 0 1372500 -515.90117 -515.90117 -3.7578732 4.4718681 8.8606725 -24.60616 -515.90117 0 1372600 -515.90118 -515.90118 0.6194914 -2.7824705 2.8322314 1.8087133 -515.90118 0 1372700 -515.90118 -515.90118 0.24508031 -0.15194574 -0.22378144 1.1109681 -515.90118 0 1372800 -515.90118 -515.90118 0.01444639 0.078449301 -0.023146247 -0.011963884 -515.90118 0 1372900 -515.90118 -515.90118 5.5876011e-06 6.1424378e-06 9.5709207e-07 9.6632733e-06 -515.90118 0 1373000 -515.90118 -515.90118 1.5893009e-07 2.0678232e-07 1.5972906e-07 1.1027888e-07 -515.90118 0 1373049 -515.90118 -515.90118 -6.757515e-09 -3.6114782e-08 -2.9204277e-08 4.5046513e-08 -515.90118 0 Loop time of 1.25338 on 1 procs for 599 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.900825298 -515.901178834 -515.901178834 Force two-norm initial, final = 0.273963 5.25022e-11 Force max component initial, final = 0.24537 3.55728e-11 Final line search alpha, max atom move = 1 3.55728e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0562 | 1.0562 | 1.0562 | 0.0 | 84.27 Neigh | 0.026458 | 0.026458 | 0.026458 | 0.0 | 2.11 Comm | 0.035207 | 0.035207 | 0.035207 | 0.0 | 2.81 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.05 Other | | 0.1347 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373049 -515.84021 -515.84021 51.571616 -579.10264 463.69549 270.12201 -515.84021 0 1373100 -515.84059 -515.84059 2.996438 5.057874 -1.946866 5.878306 -515.84059 0 1373200 -515.84059 -515.84059 1.9130219 1.3663963 1.3973847 2.9752847 -515.84059 0 1373300 -515.84059 -515.84059 0.56130063 1.4530259 -0.24629658 0.47717256 -515.84059 0 1373400 -515.84059 -515.84059 -0.15720783 -0.2630585 -0.066486618 -0.14207838 -515.84059 0 1373500 -515.84059 -515.84059 0.00059021994 0.00025851113 -0.00034648855 0.0018586372 -515.84059 0 1373600 -515.84059 -515.84059 8.6564594e-05 0.00011718497 7.8492052e-05 6.4016757e-05 -515.84059 0 1373700 -515.84059 -515.84059 2.710388e-06 1.5721298e-06 6.2738366e-06 2.8519775e-07 -515.84059 0 1373800 -515.84059 -515.84059 -6.9806501e-09 -6.3724209e-09 -9.1001381e-09 -5.4693913e-09 -515.84059 0 1373818 -515.84059 -515.84059 -2.6863198e-08 -1.8621113e-08 -2.7382464e-08 -3.4586017e-08 -515.84059 0 Loop time of 0.909503 on 1 procs for 769 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 = -515.84020932 -515.84059155 -515.84059155 Force two-norm initial, final = 0.628485 3.81739e-11 Force max component initial, final = 0.457262 2.73075e-11 Final line search alpha, max atom move = 1 2.73075e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79188 | 0.79188 | 0.79188 | 0.0 | 87.07 Neigh | 0.017636 | 0.017636 | 0.017636 | 0.0 | 1.94 Comm | 0.02468 | 0.02468 | 0.02468 | 0.0 | 2.71 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.08 Other | | 0.0744 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24866 ave 24866 max 24866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24866 Ave neighs/atom = 214.362 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373818 -515.76272 -515.76272 89.525017 -541.53717 441.14447 368.96775 -515.76272 0 1373900 -515.7633 -515.7633 0.041615672 1.4278182 -4.8361822 3.5332109 -515.7633 0 1374000 -515.7633 -515.7633 -6.3690706 -6.6397167 -7.6427 -4.8247951 -515.7633 0 1374100 -515.7633 -515.7633 0.18919359 -0.30364908 0.16472468 0.70650516 -515.7633 0 1374200 -515.7633 -515.7633 -0.050868614 -0.041131435 -0.025771388 -0.08570302 -515.7633 0 1374300 -515.7633 -515.7633 -0.0024005995 -0.017232777 0.01080773 -0.00077675168 -515.7633 0 1374328 -515.7633 -515.7633 -0.016325996 -0.0035897356 -0.027916288 -0.017471963 -515.7633 0 Loop time of 0.592825 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 = -515.762719843 -515.763301673 -515.763301673 Force two-norm initial, final = 0.632405 2.65914e-05 Force max component initial, final = 0.427615 2.20407e-05 Final line search alpha, max atom move = 1 2.20407e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50987 | 0.50987 | 0.50987 | 0.0 | 86.01 Neigh | 0.017154 | 0.017154 | 0.017154 | 0.0 | 2.89 Comm | 0.016534 | 0.016534 | 0.016534 | 0.0 | 2.79 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.08 Other | | 0.04869 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24853 ave 24853 max 24853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24853 Ave neighs/atom = 214.25 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 : 1374328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374328 -515.6786 -515.6786 128.93392 -451.63526 397.80228 440.63473 -515.6786 0 1374400 -515.67932 -515.67932 -1.197344 -0.74816576 -2.432717 -0.41114918 -515.67932 0 1374500 -515.67933 -515.67933 0.65988375 1.0105769 0.28165242 0.68742197 -515.67933 0 1374600 -515.67933 -515.67933 0.013017975 0.015387231 0.018198774 0.0054679209 -515.67933 0 1374700 -515.67933 -515.67933 0.00021646663 0.0022247148 0.00069281202 -0.002268127 -515.67933 0 1374800 -515.67933 -515.67933 -2.8196744e-06 2.653861e-06 -9.640945e-06 -1.4719391e-06 -515.67933 0 1374886 -515.67933 -515.67933 4.3087181e-09 4.3774946e-09 5.1020382e-09 3.4466215e-09 -515.67933 0 Loop time of 0.895701 on 1 procs for 558 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.678602888 -515.679329453 -515.679329453 Force two-norm initial, final = 0.600604 8.93321e-12 Force max component initial, final = 0.356648 4.02875e-12 Final line search alpha, max atom move = 1 4.02875e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76004 | 0.76004 | 0.76004 | 0.0 | 84.85 Neigh | 0.015326 | 0.015326 | 0.015326 | 0.0 | 1.71 Comm | 0.018883 | 0.018883 | 0.018883 | 0.0 | 2.11 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.06 Other | | 0.1008 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24863 ave 24863 max 24863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24863 Ave neighs/atom = 214.336 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 : 1374886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374886 -515.59719 -515.59719 164.19341 -324.99532 337.33705 480.23849 -515.59719 0 1374900 -515.59782 -515.59782 124.46964 153.9844 40.115422 179.30911 -515.59782 0 1375000 -515.59796 -515.59796 0.54316009 5.3440733 -1.205204 -2.5093891 -515.59796 0 1375100 -515.59796 -515.59796 0.080931175 0.026881651 0.077462608 0.13844927 -515.59796 0 1375200 -515.59796 -515.59796 0.090290287 0.15338145 0.024478951 0.093010457 -515.59796 0 1375300 -515.59796 -515.59796 0.00026103418 0.00023048727 0.00026224347 0.00029037181 -515.59796 0 1375400 -515.59796 -515.59796 -7.7352333e-09 6.0224533e-07 -5.2029471e-07 -1.0515631e-07 -515.59796 0 1375402 -515.59796 -515.59796 4.91162e-07 5.2412574e-07 4.6213081e-07 4.8722946e-07 -515.59796 0 Loop time of 0.72835 on 1 procs for 516 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.597191464 -515.597963726 -515.597963726 Force two-norm initial, final = 0.542976 8.99427e-10 Force max component initial, final = 0.379271 4.14044e-10 Final line search alpha, max atom move = 1 4.14044e-10 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61421 | 0.61421 | 0.61421 | 0.0 | 84.33 Neigh | 0.03026 | 0.03026 | 0.03026 | 0.0 | 4.15 Comm | 0.02084 | 0.02084 | 0.02084 | 0.0 | 2.86 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.08 Other | | 0.06234 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375402 -515.52622 -515.52622 182.69237 -193.85319 263.63635 478.29394 -515.52622 0 1375500 -515.52691 -515.52691 -2.4007066 -3.2234468 0.4736254 -4.4522985 -515.52691 0 1375600 -515.52691 -515.52691 0.75421826 1.0282199 0.29536325 0.93907163 -515.52691 0 1375700 -515.52691 -515.52691 0.044479273 -4.7369501e-05 0.10530292 0.028182273 -515.52691 0 1375800 -515.52691 -515.52691 -0.015872469 -0.1158697 0.0966331 -0.028380809 -515.52691 0 1375896 -515.52691 -515.52691 -7.8832753e-05 -3.4038875e-05 -0.00020088869 -1.5706986e-06 -515.52691 0 Loop time of 0.962313 on 1 procs for 494 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.526218247 -515.526909983 -515.526909983 Force two-norm initial, final = 0.470397 2.56219e-07 Force max component initial, final = 0.37778 1.58685e-07 Final line search alpha, max atom move = 1 1.58685e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79589 | 0.79589 | 0.79589 | 0.0 | 82.71 Neigh | 0.034996 | 0.034996 | 0.034996 | 0.0 | 3.64 Comm | 0.021094 | 0.021094 | 0.021094 | 0.0 | 2.19 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.06 Other | | 0.1096 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24863 ave 24863 max 24863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24863 Ave neighs/atom = 214.336 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375896 -515.4714 -515.4714 174.37585 -90.774023 180.71127 433.19031 -515.4714 0 1375900 -515.4715 -515.4715 -249.35584 -364.46572 -494.7079 111.1061 -515.4715 0 1376000 -515.4719 -515.4719 -2.3494845 -1.716026 0.099645181 -5.4320727 -515.4719 0 1376100 -515.4719 -515.4719 -1.572982 -3.3721592 0.19579124 -1.5425782 -515.4719 0 1376200 -515.4719 -515.4719 -1.3414876 -1.1146017 -1.216765 -1.6930961 -515.4719 0 1376300 -515.4719 -515.4719 -0.0048672383 -0.017269379 -0.058876318 0.061543982 -515.4719 0 1376400 -515.4719 -515.4719 0.0006997767 -0.0088321723 0.0097122367 0.0012192656 -515.4719 0 1376500 -515.4719 -515.4719 0.00015168526 0.00026369812 0.00015171584 3.9641813e-05 -515.4719 0 1376600 -515.4719 -515.4719 1.7878787e-07 1.3168571e-06 9.028173e-07 -1.6833108e-06 -515.4719 0 1376700 -515.4719 -515.4719 2.3062267e-09 -1.8386712e-09 6.4896738e-09 2.2676774e-09 -515.4719 0 1376729 -515.4719 -515.4719 -1.2941143e-08 -1.7099623e-08 -1.401134e-08 -7.7124669e-09 -515.4719 0 Loop time of 1.44485 on 1 procs for 833 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.471400369 -515.471901812 -515.471901812 Force two-norm initial, final = 0.387486 2.10088e-11 Force max component initial, final = 0.342202 1.35103e-11 Final line search alpha, max atom move = 1 1.35103e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2332 | 1.2332 | 1.2332 | 0.0 | 85.35 Neigh | 0.037198 | 0.037198 | 0.037198 | 0.0 | 2.57 Comm | 0.054522 | 0.054522 | 0.054522 | 0.0 | 3.77 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.06 Other | | 0.1189 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24871 ave 24871 max 24871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24871 Ave neighs/atom = 214.405 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376729 -515.43637 -515.43637 137.42599 -29.524214 91.888499 349.91368 -515.43637 0 1376800 -515.43664 -515.43664 -2.0991939 -2.2619858 -0.75964412 -3.2759519 -515.43664 0 1376900 -515.43664 -515.43664 -0.086214694 -0.36536839 0.076024577 0.030699729 -515.43664 0 1377000 -515.43664 -515.43664 -0.13567532 -0.35764901 -0.069485336 0.020108402 -515.43664 0 1377100 -515.43664 -515.43664 0.00021743894 0.00035648593 0.00022618661 6.9644268e-05 -515.43664 0 1377135 -515.43664 -515.43664 -0.015477972 -0.024157295 -0.0061629458 -0.016113674 -515.43664 0 Loop time of 0.819467 on 1 procs for 406 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.436368159 -515.436637448 -515.436637448 Force two-norm initial, final = 0.292293 2.34913e-05 Force max component initial, final = 0.276453 1.90879e-05 Final line search alpha, max atom move = 1 1.90879e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72539 | 0.72539 | 0.72539 | 0.0 | 88.52 Neigh | 0.017304 | 0.017304 | 0.017304 | 0.0 | 2.11 Comm | 0.026089 | 0.026089 | 0.026089 | 0.0 | 3.18 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.05 Other | | 0.05018 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24858 ave 24858 max 24858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24858 Ave neighs/atom = 214.293 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 : 1377135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377135 -515.42286 -515.42286 77.402481 -4.5345452 0.65319537 236.08879 -515.42286 0 1377200 -515.42295 -515.42295 -2.9832266 -7.3796445 4.5718759 -6.1419113 -515.42295 0 1377300 -515.42295 -515.42295 -0.63995598 0.21021446 -0.8471498 -1.2829326 -515.42295 0 1377400 -515.42295 -515.42295 -0.52674644 0.37560311 -0.65010223 -1.3057402 -515.42295 0 1377500 -515.42295 -515.42295 0.030868085 -0.060490475 -0.0018259772 0.15492071 -515.42295 0 1377513 -515.42295 -515.42295 -0.012298473 -0.014810996 0.091236865 -0.11332129 -515.42295 0 Loop time of 0.531769 on 1 procs for 378 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 = -515.422863653 -515.422951964 -515.422951964 Force two-norm initial, final = 0.188255 0.00012484 Force max component initial, final = 0.186544 8.95374e-05 Final line search alpha, max atom move = 1 8.95374e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45435 | 0.45435 | 0.45435 | 0.0 | 85.44 Neigh | 0.018526 | 0.018526 | 0.018526 | 0.0 | 3.48 Comm | 0.014329 | 0.014329 | 0.014329 | 0.0 | 2.69 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.08 Other | | 0.04403 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24854 ave 24854 max 24854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24854 Ave neighs/atom = 214.259 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377513 -515.43095 -515.43095 10.036406 12.386341 -88.437269 106.16014 -515.43095 0 1377600 -515.43099 -515.43099 0.91659314 2.2131147 -0.089060634 0.6257254 -515.43099 0 1377700 -515.43099 -515.43099 0.13251046 0.032889427 0.38912218 -0.024480231 -515.43099 0 1377800 -515.43099 -515.43099 0.349298 0.57183487 0.09347318 0.38258597 -515.43099 0 1377900 -515.43099 -515.43099 -0.0069149313 -0.025535553 0.015008047 -0.010217288 -515.43099 0 1378000 -515.43099 -515.43099 -1.8411776e-06 -3.9403734e-05 3.2058644e-05 1.8215565e-06 -515.43099 0 1378100 -515.43099 -515.43099 -7.2926601e-08 -5.4359917e-09 -1.8940445e-07 -2.3939358e-08 -515.43099 0 1378107 -515.43099 -515.43099 4.2648097e-08 1.7515419e-08 5.1467629e-08 5.8961244e-08 -515.43099 0 Loop time of 0.920914 on 1 procs for 594 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.430952288 -515.430987074 -515.430987074 Force two-norm initial, final = 0.113673 6.70227e-11 Force max component initial, final = 0.0838866 4.65889e-11 Final line search alpha, max atom move = 1 4.65889e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83093 | 0.83093 | 0.83093 | 0.0 | 90.23 Neigh | 0.0046177 | 0.0046177 | 0.0046177 | 0.0 | 0.50 Comm | 0.02014 | 0.02014 | 0.02014 | 0.0 | 2.19 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.07 Other | | 0.06439 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24866 ave 24866 max 24866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24866 Ave neighs/atom = 214.362 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 : 1378107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378107 -515.45923 -515.45923 -46.570566 53.378506 -171.9479 -21.142304 -515.45923 0 1378200 -515.45935 -515.45935 -1.0274496 -0.94157654 -1.0857236 -1.0550485 -515.45935 0 1378300 -515.45935 -515.45935 -0.78876289 -2.4956219 0.25257108 -0.12323787 -515.45935 0 1378400 -515.45935 -515.45935 -0.23436932 -0.39018218 -0.28202125 -0.030904526 -515.45935 0 1378500 -515.45935 -515.45935 -5.0745021e-05 0.0056697653 0.024232552 -0.030054553 -515.45935 0 1378600 -515.45935 -515.45935 -1.9055143e-05 -0.00037533118 0.00035290816 -3.4742407e-05 -515.45935 0 1378700 -515.45935 -515.45935 -1.0736986e-06 -1.1580173e-05 -4.9514446e-06 1.3310521e-05 -515.45935 0 1378799 -515.45935 -515.45935 -3.182997e-08 -6.2124389e-08 -4.3767743e-09 -2.8988748e-08 -515.45935 0 Loop time of 1.05397 on 1 procs for 692 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.459234069 -515.459351832 -515.459351832 Force two-norm initial, final = 0.155488 5.73568e-11 Force max component initial, final = 0.135872 4.90872e-11 Final line search alpha, max atom move = 1 4.90872e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9139 | 0.9139 | 0.9139 | 0.0 | 86.71 Neigh | 0.021763 | 0.021763 | 0.021763 | 0.0 | 2.06 Comm | 0.036676 | 0.036676 | 0.036676 | 0.0 | 3.48 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.06 Other | | 0.08087 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24874 ave 24874 max 24874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24874 Ave neighs/atom = 214.431 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378799 -515.50492 -515.50492 -83.851298 130.38568 -248.34899 -133.59059 -515.50492 0 1378800 -515.50494 -515.50494 92.706001 133.76493 53.212009 91.141068 -515.50494 0 1378900 -515.5052 -515.5052 0.9166456 -0.48268088 0.61227217 2.6203455 -515.5052 0 1379000 -515.5052 -515.5052 0.67178102 1.2129894 1.0436959 -0.24134221 -515.5052 0 1379100 -515.5052 -515.5052 0.13708938 0.042107861 0.035873989 0.3332863 -515.5052 0 1379200 -515.5052 -515.5052 -0.088275355 -0.13621918 -0.10746166 -0.021145224 -515.5052 0 1379235 -515.5052 -515.5052 0.00078720263 -0.002302998 0.0040198387 0.00064476721 -515.5052 0 Loop time of 0.572703 on 1 procs for 436 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.50491807 -515.505199333 -515.505199333 Force two-norm initial, final = 0.26014 3.97171e-06 Force max component initial, final = 0.196236 3.17635e-06 Final line search alpha, max atom move = 1 3.17635e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50176 | 0.50176 | 0.50176 | 0.0 | 87.61 Neigh | 0.014712 | 0.014712 | 0.014712 | 0.0 | 2.57 Comm | 0.013869 | 0.013869 | 0.013869 | 0.0 | 2.42 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.08 Other | | 0.04184 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379235 -515.56365 -515.56365 -100.35461 236.77996 -316.79318 -221.0506 -515.56365 0 1379300 -515.56409 -515.56409 -2.0975977 -0.96444702 -1.4441448 -3.8842013 -515.56409 0 1379400 -515.56409 -515.56409 -1.6172056 -2.7817152 1.3807906 -3.4506923 -515.56409 0 1379500 -515.56409 -515.56409 -0.80972077 0.0026583568 -1.181685 -1.2501356 -515.56409 0 1379600 -515.56409 -515.56409 0.019705691 0.0081676386 0.054532835 -0.0035834009 -515.56409 0 1379700 -515.56409 -515.56409 0.03654992 0.042631766 0.021221739 0.045796256 -515.56409 0 1379800 -515.56409 -515.56409 5.4981903e-05 -0.00058093523 0.00051009746 0.00023578349 -515.56409 0 1379900 -515.56409 -515.56409 2.1615053e-07 7.5004511e-07 -3.8772069e-07 2.8612716e-07 -515.56409 0 1379950 -515.56409 -515.56409 -5.4678937e-07 -3.5386016e-07 -7.8143721e-07 -5.0507074e-07 -515.56409 0 Loop time of 0.877959 on 1 procs for 715 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 = -515.563649371 -515.564093942 -515.564093942 Force two-norm initial, final = 0.372239 8.18212e-10 Force max component initial, final = 0.2503 6.17432e-10 Final line search alpha, max atom move = 1 6.17432e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75541 | 0.75541 | 0.75541 | 0.0 | 86.04 Neigh | 0.021409 | 0.021409 | 0.021409 | 0.0 | 2.44 Comm | 0.023468 | 0.023468 | 0.023468 | 0.0 | 2.67 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.08 Other | | 0.07683 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4771 ave 4771 max 4771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 1379950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379950 -515.62932 -515.62932 -99.785088 348.8908 -374.67688 -273.56919 -515.62932 0 1380000 -515.62983 -515.62983 11.079794 23.253935 8.5994582 1.38599 -515.62983 0 1380100 -515.62986 -515.62986 -0.48491653 -4.1848251 0.53371857 2.196357 -515.62986 0 1380200 -515.62986 -515.62986 -0.043698464 -0.6294446 1.1006037 -0.60225447 -515.62986 0 1380300 -515.62986 -515.62986 0.19341553 0.51634341 -0.0098040352 0.07370722 -515.62986 0 1380400 -515.62986 -515.62986 0.00029260956 0.00093664041 -0.00046620751 0.00040739579 -515.62986 0 1380419 -515.62986 -515.62986 4.980668e-05 9.8395656e-05 3.9370836e-05 1.1653548e-05 -515.62986 0 Loop time of 0.59698 on 1 procs for 469 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.62931973 -515.629855481 -515.629855481 Force two-norm initial, final = 0.470828 1.02945e-07 Force max component initial, final = 0.296007 7.77154e-08 Final line search alpha, max atom move = 1 7.77154e-08 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49781 | 0.49781 | 0.49781 | 0.0 | 83.39 Neigh | 0.034601 | 0.034601 | 0.034601 | 0.0 | 5.80 Comm | 0.017023 | 0.017023 | 0.017023 | 0.0 | 2.85 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.08 Other | | 0.04697 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24903 ave 24903 max 24903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24903 Ave neighs/atom = 214.681 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380419 -515.69405 -515.69405 -85.339522 445.45768 -418.40734 -283.06891 -515.69405 0 1380500 -515.69456 -515.69456 -2.2222928 -0.83501393 -2.8698348 -2.9620296 -515.69456 0 1380600 -515.69456 -515.69456 0.10210622 0.055107594 0.1611438 0.090067283 -515.69456 0 1380700 -515.69456 -515.69456 0.035853254 0.014891664 0.12672918 -0.03406108 -515.69456 0 1380749 -515.69456 -515.69456 0.00028896123 -0.0094007433 0.012241862 -0.0019742355 -515.69456 0 Loop time of 0.520948 on 1 procs for 330 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.694050305 -515.694562686 -515.694562686 Force two-norm initial, final = 0.541163 1.23716e-05 Force max component initial, final = 0.351894 9.67158e-06 Final line search alpha, max atom move = 1 9.67158e-06 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44502 | 0.44502 | 0.44502 | 0.0 | 85.43 Neigh | 0.017852 | 0.017852 | 0.017852 | 0.0 | 3.43 Comm | 0.011104 | 0.011104 | 0.011104 | 0.0 | 2.13 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.06 Other | | 0.04661 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24895 ave 24895 max 24895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24895 Ave neighs/atom = 214.612 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 : 1380749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380749 -515.74867 -515.74867 -59.009137 512.03442 -444.09402 -244.96781 -515.74867 0 1380800 -515.74905 -515.74905 14.094768 27.240499 24.144039 -9.1002346 -515.74905 0 1380900 -515.74906 -515.74906 0.079163683 0.28003038 -1.3959269 1.3533876 -515.74906 0 1381000 -515.74906 -515.74906 -0.86915678 -1.5403391 -0.051006834 -1.0161245 -515.74906 0 1381100 -515.74906 -515.74906 0.29395 0.30911758 0.35959351 0.2131389 -515.74906 0 1381200 -515.74906 -515.74906 -0.00011194554 0.0050146352 0.015781667 -0.021132139 -515.74906 0 1381300 -515.74906 -515.74906 1.4081502e-05 1.9645578e-05 2.312179e-05 -5.2286043e-07 -515.74906 0 1381400 -515.74906 -515.74906 -9.2652481e-09 -8.9329065e-08 2.6701425e-08 3.4831896e-08 -515.74906 0 1381500 -515.74906 -515.74906 -8.0212824e-08 -3.3873379e-08 -1.3425986e-07 -7.2505233e-08 -515.74906 0 1381600 -515.74906 -515.74906 -4.0977992e-09 2.8974888e-09 -1.1335611e-08 -3.8552753e-09 -515.74906 0 1381620 -515.74906 -515.74906 -2.6484405e-08 -6.1638966e-08 -2.4677441e-08 6.8631911e-09 -515.74906 0 Loop time of 1.12913 on 1 procs for 871 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.748674727 -515.749055898 -515.749055898 Force two-norm initial, final = 0.574653 5.29539e-11 Force max component initial, final = 0.404454 4.86728e-11 Final line search alpha, max atom move = 1 4.86728e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98945 | 0.98945 | 0.98945 | 0.0 | 87.63 Neigh | 0.019198 | 0.019198 | 0.019198 | 0.0 | 1.70 Comm | 0.026938 | 0.026938 | 0.026938 | 0.0 | 2.39 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.07 Other | | 0.09255 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 1381620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381620 -515.78358 -515.78358 -24.317463 535.91114 -448.6597 -160.20383 -515.78358 0 1381700 -515.78379 -515.78379 2.0605639 -2.6196584 2.2335871 6.567763 -515.78379 0 1381800 -515.78379 -515.78379 0.1177105 0.01269958 0.37773798 -0.037306068 -515.78379 0 1381900 -515.78379 -515.78379 0.0073373526 0.01159499 0.0018341121 0.0085829561 -515.78379 0 1382000 -515.78379 -515.78379 1.2467328e-07 -0.00017793694 0.00017375679 4.5541743e-06 -515.78379 0 1382100 -515.78379 -515.78379 5.2298369e-08 -1.0743212e-06 -9.9895659e-07 2.2301729e-06 -515.78379 0 1382133 -515.78379 -515.78379 -3.5505839e-08 3.0207917e-07 1.442795e-07 -5.5287618e-07 -515.78379 0 Loop time of 0.69069 on 1 procs for 513 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.783579849 -515.783786305 -515.783786305 Force two-norm initial, final = 0.568248 5.41211e-10 Force max component initial, final = 0.423288 4.36707e-10 Final line search alpha, max atom move = 1 4.36707e-10 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59094 | 0.59094 | 0.59094 | 0.0 | 85.56 Neigh | 0.025492 | 0.025492 | 0.025492 | 0.0 | 3.69 Comm | 0.015554 | 0.015554 | 0.015554 | 0.0 | 2.25 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.07 Other | | 0.0581 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24922 ave 24922 max 24922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24922 Ave neighs/atom = 214.845 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 : 1382133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382133 -515.78978 -515.78978 14.823924 509.54658 -430.43162 -34.643191 -515.78978 0 1382200 -515.78987 -515.78987 -0.1043782 -0.13262127 -0.36722489 0.18671155 -515.78987 0 1382300 -515.78987 -515.78987 -1.2604825 -0.7525431 -1.3073834 -1.7215208 -515.78987 0 1382400 -515.78987 -515.78987 0.16684994 0.20387877 0.14176815 0.15490289 -515.78987 0 1382500 -515.78987 -515.78987 0.001256378 -0.065551989 0.070800894 -0.0014797702 -515.78987 0 1382600 -515.78987 -515.78987 0.00078355034 0.00062275758 0.00085704807 0.00087084538 -515.78987 0 1382700 -515.78987 -515.78987 -1.8571716e-05 -1.6859856e-05 -1.7652451e-05 -2.1202841e-05 -515.78987 0 1382800 -515.78987 -515.78987 -6.9509343e-08 -1.0376304e-07 -1.0519237e-07 4.2737923e-10 -515.78987 0 1382806 -515.78987 -515.78987 -3.3312367e-08 -3.5798233e-08 -3.3686998e-08 -3.0451871e-08 -515.78987 0 Loop time of 0.94816 on 1 procs for 673 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.789777872 -515.789873746 -515.789873746 Force two-norm initial, final = 0.5277 7.84667e-11 Force max component initial, final = 0.402452 2.82674e-11 Final line search alpha, max atom move = 1 2.82674e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84565 | 0.84565 | 0.84565 | 0.0 | 89.19 Neigh | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.10 Comm | 0.036632 | 0.036632 | 0.036632 | 0.0 | 3.86 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.07 Other | | 0.06415 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24934 ave 24934 max 24934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24934 Ave neighs/atom = 214.948 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382806 -515.76005 -515.76005 55.237387 433.25596 -389.78377 122.23997 -515.76005 0 1382900 -515.76022 -515.76022 5.5021449 5.1102227 6.041745 5.3544669 -515.76022 0 1383000 -515.76022 -515.76022 -0.0043024054 -0.15671873 0.08306698 0.060744535 -515.76022 0 1383100 -515.76022 -515.76022 -0.0036943173 0.0097007477 -0.012202028 -0.008581672 -515.76022 0 1383200 -515.76022 -515.76022 4.6388751e-05 8.9342872e-05 9.0844803e-05 -4.1021423e-05 -515.76022 0 1383204 -515.76022 -515.76022 -8.5466707e-06 -4.5895443e-05 -4.780871e-05 6.8064141e-05 -515.76022 0 Loop time of 0.462117 on 1 procs for 398 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 = -515.760049408 -515.760222998 -515.760222998 Force two-norm initial, final = 0.47328 1.22146e-07 Force max component initial, final = 0.342198 5.37587e-08 Final line search alpha, max atom move = 1 5.37587e-08 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39518 | 0.39518 | 0.39518 | 0.0 | 85.52 Neigh | 0.018014 | 0.018014 | 0.018014 | 0.0 | 3.90 Comm | 0.012806 | 0.012806 | 0.012806 | 0.0 | 2.77 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.08 Other | | 0.03568 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24921 ave 24921 max 24921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24921 Ave neighs/atom = 214.836 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383204 -515.68998 -515.68998 95.282573 316.01129 -329.26431 299.10074 -515.68998 0 1383300 -515.69052 -515.69052 -3.3535789 -6.2670028 -4.5285797 0.73484592 -515.69052 0 1383400 -515.69052 -515.69052 0.47294717 1.1289292 1.692131 -1.4022187 -515.69052 0 1383500 -515.69053 -515.69053 0.17541894 0.020406519 0.15546291 0.35038739 -515.69053 0 1383600 -515.69053 -515.69053 0.028059231 0.035524261 0.027791899 0.020861532 -515.69053 0 1383700 -515.69053 -515.69053 0.00013639757 -0.0011086763 -0.00052114522 0.0020390142 -515.69053 0 1383800 -515.69053 -515.69053 4.3529222e-06 2.6514988e-05 1.4965982e-05 -2.8422204e-05 -515.69053 0 1383900 -515.69053 -515.69053 -2.3636041e-08 3.993113e-07 4.1905034e-07 -8.8926976e-07 -515.69053 0 1383949 -515.69053 -515.69053 3.1558374e-08 2.8243494e-08 2.2397488e-08 4.4034139e-08 -515.69053 0 Loop time of 0.987477 on 1 procs for 745 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.689975756 -515.690525073 -515.690525073 Force two-norm initial, final = 0.444644 6.29208e-11 Force max component initial, final = 0.260073 3.47795e-11 Final line search alpha, max atom move = 1 3.47795e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87445 | 0.87445 | 0.87445 | 0.0 | 88.55 Neigh | 0.018107 | 0.018107 | 0.018107 | 0.0 | 1.83 Comm | 0.023466 | 0.023466 | 0.023466 | 0.0 | 2.38 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.07 Other | | 0.0706 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24912 ave 24912 max 24912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24912 Ave neighs/atom = 214.759 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 : 1383949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383949 -515.57869 -515.57869 135.24238 174.47787 -253.43065 484.67991 -515.57869 0 1384000 -515.57996 -515.57996 -21.276359 -15.370328 -6.4631472 -41.995603 -515.57996 0 1384100 -515.57998 -515.57998 -1.7821103 0.77370946 -1.5683402 -4.5517002 -515.57998 0 1384200 -515.57999 -515.57999 -0.16837905 0.78074224 1.2629329 -2.5488123 -515.57999 0 1384300 -515.57999 -515.57999 0.19746292 0.17043786 0.17942836 0.24252254 -515.57999 0 1384400 -515.57999 -515.57999 0.054334635 0.051190801 0.061221197 0.050591907 -515.57999 0 1384500 -515.57999 -515.57999 -0.00011704104 -0.0001364233 0.001102273 -0.0013169728 -515.57999 0 1384532 -515.57999 -515.57999 -6.335686e-05 -1.5087137e-05 -0.00020341313 2.8429691e-05 -515.57999 0 Loop time of 1.56955 on 1 procs for 583 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.578693517 -515.579985474 -515.579985474 Force two-norm initial, final = 0.483775 1.66429e-07 Force max component initial, final = 0.382862 1.60719e-07 Final line search alpha, max atom move = 1 1.60719e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2827 | 1.2827 | 1.2827 | 0.0 | 81.73 Neigh | 0.083072 | 0.083072 | 0.083072 | 0.0 | 5.29 Comm | 0.032663 | 0.032663 | 0.032663 | 0.0 | 2.08 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.04 Other | | 0.1703 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24865 ave 24865 max 24865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24865 Ave neighs/atom = 214.353 Neighbor list builds = 55 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384532 -515.42926 -515.42926 176.57122 29.774682 -169.54875 669.48774 -515.42926 0 1384600 -515.43163 -515.43163 11.856998 12.472033 13.980549 9.1184136 -515.43163 0 1384700 -515.43168 -515.43168 -4.5112881 -1.7884453 -0.15682741 -11.588591 -515.43168 0 1384800 -515.43168 -515.43168 -1.0846237 3.5842368 -3.9483394 -2.8897684 -515.43168 0 1384900 -515.43168 -515.43168 0.0019766858 -0.14142572 0.2000244 -0.052668613 -515.43168 0 1385000 -515.43168 -515.43168 -9.6911537e-05 0.0020452645 -0.0029604822 0.00062448309 -515.43168 0 1385100 -515.43168 -515.43168 -9.0173143e-07 9.0653932e-06 1.6882265e-05 -2.8652853e-05 -515.43168 0 1385200 -515.43168 -515.43168 -1.0189413e-09 -2.1342185e-07 -2.1108942e-07 4.2145445e-07 -515.43168 0 1385217 -515.43168 -515.43168 -1.1743749e-06 2.8963112e-06 -1.6732727e-06 -4.7461631e-06 -515.43168 0 Loop time of 1.18111 on 1 procs for 685 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.429264658 -515.431678524 -515.431678524 Force two-norm initial, final = 0.591107 4.64243e-09 Force max component initial, final = 0.528918 3.74927e-09 Final line search alpha, max atom move = 1 3.74927e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97066 | 0.97066 | 0.97066 | 0.0 | 82.18 Neigh | 0.094713 | 0.094713 | 0.094713 | 0.0 | 8.02 Comm | 0.025652 | 0.025652 | 0.025652 | 0.0 | 2.17 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.06 Other | | 0.08923 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24869 ave 24869 max 24869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24869 Ave neighs/atom = 214.388 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385217 -515.24865 -515.24865 221.85515 -95.170796 -87.028625 847.76486 -515.24865 0 1385300 -515.25249 -515.25249 45.120635 49.294611 58.029434 28.037859 -515.25249 0 1385400 -515.25252 -515.25252 -3.348555 -0.37301058 -3.3185317 -6.3541226 -515.25252 0 1385500 -515.25253 -515.25253 0.06112413 0.092355927 0.1149851 -0.023968635 -515.25253 0 1385600 -515.25253 -515.25253 -6.330802e-05 0.0045839738 0.0038748571 -0.008648755 -515.25253 0 1385700 -515.25253 -515.25253 -8.2959613e-08 -7.7862823e-06 7.4266182e-06 1.1078531e-07 -515.25253 0 1385800 -515.25253 -515.25253 -4.4412837e-09 -1.4545205e-08 3.4656801e-09 -2.2443258e-09 -515.25253 0 1385818 -515.25253 -515.25253 -1.3303718e-08 3.3081233e-08 -1.7865262e-08 -5.5127124e-08 -515.25253 0 Loop time of 0.815828 on 1 procs for 601 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.248651231 -515.2525253 -515.2525253 Force two-norm initial, final = 0.732648 5.30553e-11 Force max component initial, final = 0.669891 4.3556e-11 Final line search alpha, max atom move = 1 4.3556e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69084 | 0.69084 | 0.69084 | 0.0 | 84.68 Neigh | 0.041003 | 0.041003 | 0.041003 | 0.0 | 5.03 Comm | 0.021712 | 0.021712 | 0.021712 | 0.0 | 2.66 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.07 Other | | 0.06155 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24845 ave 24845 max 24845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24845 Ave neighs/atom = 214.181 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385818 -515.04725 -515.04725 274.58494 -177.45131 -11.892816 1013.0989 -515.04725 0 1385900 -515.05276 -515.05276 -13.822495 -1.6039635 -16.573915 -23.289606 -515.05276 0 1386000 -515.05282 -515.05282 9.2053255 12.785847 11.441534 3.3885947 -515.05282 0 1386100 -515.05282 -515.05282 -2.0082219 -1.3281002 -2.9745575 -1.7220081 -515.05282 0 1386200 -515.05282 -515.05282 0.060078844 -1.6217246 0.79693291 1.0050282 -515.05282 0 1386300 -515.05282 -515.05282 0.0062879653 -0.09545718 0.14707026 -0.032749188 -515.05282 0 1386307 -515.05282 -515.05282 -0.0054078595 0.050871113 0.006602628 -0.073697319 -515.05282 0 Loop time of 0.708204 on 1 procs for 489 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 = -515.047249215 -515.052820481 -515.052820481 Force two-norm initial, final = 0.874516 7.25605e-05 Force max component initial, final = 0.800749 5.82443e-05 Final line search alpha, max atom move = 1 5.82443e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57823 | 0.57823 | 0.57823 | 0.0 | 81.65 Neigh | 0.049934 | 0.049934 | 0.049934 | 0.0 | 7.05 Comm | 0.020201 | 0.020201 | 0.020201 | 0.0 | 2.85 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.07 Other | | 0.05919 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 Neighbor list builds = 83 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386307 -514.83787 -514.83787 334.25475 -202.11572 50.909855 1153.9701 -514.83787 0 1386400 -514.84514 -514.84514 -44.022982 94.304009 -59.853074 -166.51988 -514.84514 0 1386500 -514.84519 -514.84519 2.6922032 4.8519764 -0.99432998 4.2189633 -514.84519 0 1386600 -514.8452 -514.8452 -0.67877662 -0.39054787 -1.1717409 -0.47404107 -514.8452 0 1386700 -514.8452 -514.8452 -0.017442368 0.070210932 0.041392018 -0.16393005 -514.8452 0 1386800 -514.8452 -514.8452 -0.0079879582 -0.0069972566 -0.0084837114 -0.0084829065 -514.8452 0 1386900 -514.8452 -514.8452 -1.7210939e-05 0.00013902922 7.7977834e-05 -0.00026863987 -514.8452 0 1387000 -514.8452 -514.8452 -4.2005699e-05 -3.1909821e-05 -5.6549508e-05 -3.7557768e-05 -514.8452 0 1387100 -514.8452 -514.8452 1.3113088e-08 7.7482777e-09 1.5626931e-08 1.5964055e-08 -514.8452 0 1387118 -514.8452 -514.8452 -6.2710603e-09 6.7578918e-09 -1.3513243e-08 -1.205783e-08 -514.8452 0 Loop time of 1.71892 on 1 procs for 811 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.837871849 -514.845197186 -514.845197186 Force two-norm initial, final = 0.992234 1.71782e-11 Force max component initial, final = 0.912423 1.06884e-11 Final line search alpha, max atom move = 1 1.06884e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4066 | 1.4066 | 1.4066 | 0.0 | 81.83 Neigh | 0.076582 | 0.076582 | 0.076582 | 0.0 | 4.46 Comm | 0.030059 | 0.030059 | 0.030059 | 0.0 | 1.75 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.05 Other | | 0.2046 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24784 ave 24784 max 24784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24784 Ave neighs/atom = 213.655 Neighbor list builds = 85 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387118 -514.63427 -514.63427 394.50934 -167.3164 97.883104 1252.9613 -514.63427 0 1387200 -514.64293 -514.64293 -3.6494192 -11.03676 -26.448841 26.537344 -514.64293 0 1387300 -514.64311 -514.64311 -7.1745005 5.6852143 2.1707965 -29.379512 -514.64311 0 1387400 -514.64311 -514.64311 -0.2051128 -0.19365762 -0.37461654 -0.047064234 -514.64311 0 1387500 -514.64311 -514.64311 -0.037460735 -0.13156673 -0.047492237 0.066676761 -514.64311 0 1387600 -514.64311 -514.64311 -0.00072919782 -0.00068703779 0.00055776361 -0.0020583193 -514.64311 0 1387646 -514.64311 -514.64311 -0.0010283125 0.001658642 -0.0015927875 -0.0031507921 -514.64311 0 Loop time of 1.24114 on 1 procs for 528 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.634273679 -514.643113263 -514.643113263 Force two-norm initial, final = 1.06855 3.50474e-06 Force max component initial, final = 0.991171 2.49243e-06 Final line search alpha, max atom move = 1 2.49243e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95324 | 0.95324 | 0.95324 | 0.0 | 76.80 Neigh | 0.14783 | 0.14783 | 0.14783 | 0.0 | 11.91 Comm | 0.058912 | 0.058912 | 0.058912 | 0.0 | 4.75 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.05 Other | | 0.08045 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24772 ave 24772 max 24772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24772 Ave neighs/atom = 213.552 Neighbor list builds = 109 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387646 -514.44921 -514.44921 444.09088 -84.224237 128.6089 1287.888 -514.44921 0 1387700 -514.45867 -514.45867 16.731096 -11.241939 -6.4403558 67.875584 -514.45867 0 1387800 -514.45893 -514.45893 -8.8299666 -21.064505 8.8616847 -14.287079 -514.45893 0 1387900 -514.45894 -514.45894 8.0029535 15.534436 5.8004135 2.6740114 -514.45894 0 1388000 -514.45894 -514.45894 0.16239038 0.30535455 0.019380904 0.1624357 -514.45894 0 1388058 -514.45894 -514.45894 0.016587001 -0.091236045 0.11756233 0.02343472 -514.45894 0 Loop time of 0.594245 on 1 procs for 412 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 = -514.449213973 -514.458939226 -514.458939226 Force two-norm initial, final = 1.08974 0.000134925 Force max component initial, final = 1.01943 9.31116e-05 Final line search alpha, max atom move = 1 9.31116e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47932 | 0.47932 | 0.47932 | 0.0 | 80.66 Neigh | 0.052566 | 0.052566 | 0.052566 | 0.0 | 8.85 Comm | 0.017282 | 0.017282 | 0.017282 | 0.0 | 2.91 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.07 Other | | 0.04455 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24768 ave 24768 max 24768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24768 Ave neighs/atom = 213.517 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388058 -514.29253 -514.29253 473.83702 27.144913 143.98929 1250.3769 -514.29253 0 1388100 -514.30114 -514.30114 417.22228 617.32422 -38.198213 672.54083 -514.30114 0 1388200 -514.3022 -514.3022 -2.6660778 -1.8890424 -3.354084 -2.7551071 -514.3022 0 1388300 -514.3022 -514.3022 0.088047656 0.26094386 0.42946492 -0.42626581 -514.3022 0 1388400 -514.3022 -514.3022 -0.03567257 0.10922178 -0.064332396 -0.15190709 -514.3022 0 1388412 -514.3022 -514.3022 -0.037135746 -0.0019563827 0.0050620612 -0.11451292 -514.3022 0 Loop time of 0.529816 on 1 procs for 354 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.292525084 -514.302204687 -514.302204687 Force two-norm initial, final = 1.05462 9.55408e-05 Force max component initial, final = 0.990465 9.07183e-05 Final line search alpha, max atom move = 1 9.07183e-05 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41203 | 0.41203 | 0.41203 | 0.0 | 77.77 Neigh | 0.060328 | 0.060328 | 0.060328 | 0.0 | 11.39 Comm | 0.016351 | 0.016351 | 0.016351 | 0.0 | 3.09 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.08 Other | | 0.0406 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24756 ave 24756 max 24756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24756 Ave neighs/atom = 213.414 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388412 -514.1697 -514.1697 468.66362 131.37635 139.12131 1135.4932 -514.1697 0 1388500 -514.17806 -514.17806 -81.810876 -98.986618 -243.31941 96.873399 -514.17806 0 1388600 -514.17817 -514.17817 -4.0152873 -6.8142685 -5.3907561 0.15916259 -514.17817 0 1388700 -514.17817 -514.17817 -6.063391 -5.5301021 -6.297328 -6.3627429 -514.17817 0 1388800 -514.17818 -514.17818 1.1924927 1.2021533 6.1679352 -3.7926103 -514.17818 0 1388900 -514.17818 -514.17818 -0.20176247 -0.44329829 -0.11812153 -0.043867592 -514.17818 0 1389000 -514.17818 -514.17818 -0.075428589 -0.45353484 -0.20936851 0.43661758 -514.17818 0 1389071 -514.17818 -514.17818 0.0089528802 0.076055642 -0.052406732 0.0032097308 -514.17818 0 Loop time of 0.907771 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.169701772 -514.17817932 -514.17817932 Force two-norm initial, final = 0.961669 8.40677e-05 Force max component initial, final = 0.900212 6.03458e-05 Final line search alpha, max atom move = 1 6.03458e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7471 | 0.7471 | 0.7471 | 0.0 | 82.30 Neigh | 0.059351 | 0.059351 | 0.059351 | 0.0 | 6.54 Comm | 0.026175 | 0.026175 | 0.026175 | 0.0 | 2.88 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.08 Other | | 0.07427 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24740 ave 24740 max 24740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24740 Ave neighs/atom = 213.276 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389071 -514.0812 -514.0812 425.78642 206.49998 118.32426 952.53502 -514.0812 0 1389100 -514.08659 -514.08659 -154.54197 -275.63151 -212.74139 24.74698 -514.08659 0 1389200 -514.0875 -514.0875 1.147112 -0.20956664 9.9479993 -6.2970967 -514.0875 0 1389300 -514.08753 -514.08753 4.3501112 8.1028925 2.6830481 2.2643932 -514.08753 0 1389400 -514.08753 -514.08753 1.3212985 1.4990231 0.83374663 1.6311257 -514.08753 0 1389500 -514.08753 -514.08753 -0.48893817 -0.93850367 -1.3357303 0.80741945 -514.08753 0 1389600 -514.08753 -514.08753 -0.017342153 -0.088949255 0.164325 -0.1274022 -514.08753 0 1389633 -514.08753 -514.08753 0.020146063 0.049575434 0.018904983 -0.0080422266 -514.08753 0 Loop time of 1.08411 on 1 procs for 562 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.081198822 -514.087532349 -514.087532349 Force two-norm initial, final = 0.817303 4.83874e-05 Force max component initial, final = 0.755814 3.9365e-05 Final line search alpha, max atom move = 1 3.9365e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87755 | 0.87755 | 0.87755 | 0.0 | 80.95 Neigh | 0.063305 | 0.063305 | 0.063305 | 0.0 | 5.84 Comm | 0.053049 | 0.053049 | 0.053049 | 0.0 | 4.89 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.05 Other | | 0.08948 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24737 ave 24737 max 24737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24737 Ave neighs/atom = 213.25 Neighbor list builds = 115 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389633 -514.02376 -514.02376 345.65167 231.27538 87.956352 717.72329 -514.02376 0 1389700 -514.02743 -514.02743 -1.0764677 4.9385821 -7.3419671 -0.82601809 -514.02743 0 1389800 -514.02755 -514.02755 -2.3762598 -11.815802 4.5341921 0.15283025 -514.02755 0 1389900 -514.02756 -514.02756 2.1853336 -2.3725597 4.5672156 4.361345 -514.02756 0 1390000 -514.02756 -514.02756 0.32983424 -8.303604 0.61916018 8.6739466 -514.02756 0 1390100 -514.02756 -514.02756 0.46210136 -0.18108618 0.93117136 0.63621888 -514.02756 0 1390200 -514.02756 -514.02756 -0.39088803 -0.30115377 -0.58845444 -0.28305589 -514.02756 0 1390300 -514.02756 -514.02756 -0.26896256 0.097595736 -0.63850342 -0.26598 -514.02756 0 1390400 -514.02756 -514.02756 0.00090889003 -0.045004447 0.047869818 -0.00013870083 -514.02756 0 1390500 -514.02756 -514.02756 7.4016656e-05 -0.00015076542 0.00023373619 0.0001390792 -514.02756 0 1390600 -514.02756 -514.02756 4.9665883e-05 4.1206478e-05 5.2107125e-05 5.5684046e-05 -514.02756 0 1390700 -514.02756 -514.02756 6.5977952e-07 1.955518e-06 -9.8209832e-07 1.0059188e-06 -514.02756 0 1390711 -514.02756 -514.02756 1.9507165e-06 2.0312305e-06 1.3319211e-06 2.4889981e-06 -514.02756 0 Loop time of 2.15085 on 1 procs for 1078 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.023758746 -514.027561245 -514.027561245 Force two-norm initial, final = 0.629881 3.44993e-09 Force max component initial, final = 0.569954 1.97679e-09 Final line search alpha, max atom move = 1 1.97679e-09 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8782 | 1.8782 | 1.8782 | 0.0 | 87.32 Neigh | 0.053977 | 0.053977 | 0.053977 | 0.0 | 2.51 Comm | 0.074487 | 0.074487 | 0.074487 | 0.0 | 3.46 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.010463 | 0.010463 | 0.010463 | 0.0 | 0.49 Other | | 0.1335 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24730 ave 24730 max 24730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24730 Ave neighs/atom = 213.19 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390711 -513.9925 -513.9925 226.00751 182.54695 49.673625 445.80196 -513.9925 0 1390800 -513.99403 -513.99403 -3.204661 -1.2922692 -6.4850386 -1.8366751 -513.99403 0 1390900 -513.99405 -513.99405 5.9860838 8.5935928 2.628919 6.7357396 -513.99405 0 1391000 -513.99405 -513.99405 0.0246416 -0.040525736 -0.040685006 0.15513554 -513.99405 0 1391100 -513.99405 -513.99405 -0.11157035 0.031196864 -0.13103777 -0.23487016 -513.99405 0 1391200 -513.99405 -513.99405 -0.00032090288 0.0075085228 -0.0068162048 -0.0016550266 -513.99405 0 1391300 -513.99405 -513.99405 -2.0492052e-06 3.3171042e-05 9.9802635e-06 -4.9298921e-05 -513.99405 0 1391310 -513.99405 -513.99405 -2.8602567e-05 5.7404732e-05 -5.3489333e-05 -8.9723099e-05 -513.99405 0 Loop time of 0.747404 on 1 procs for 599 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 = -513.992498029 -513.994048452 -513.994048452 Force two-norm initial, final = 0.400834 9.56949e-08 Force max component initial, final = 0.354249 7.1303e-08 Final line search alpha, max atom move = 1 7.1303e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6283 | 0.6283 | 0.6283 | 0.0 | 84.06 Neigh | 0.036417 | 0.036417 | 0.036417 | 0.0 | 4.87 Comm | 0.021483 | 0.021483 | 0.021483 | 0.0 | 2.87 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.08 Other | | 0.06049 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24729 ave 24729 max 24729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24729 Ave neighs/atom = 213.181 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391310 -513.98311 -513.98311 80.563244 78.098565 8.261343 155.32982 -513.98311 0 1391400 -513.98333 -513.98333 0.83623627 8.6406463 -5.4055094 -0.72642803 -513.98333 0 1391500 -513.98334 -513.98334 -2.843761 -5.0826983 -3.4252468 -0.023338014 -513.98334 0 1391600 -513.98334 -513.98334 1.6782778 2.6097448 0.22048295 2.2046058 -513.98334 0 1391700 -513.98334 -513.98334 0.25086605 0.016881653 -0.73816594 1.4738824 -513.98334 0 1391800 -513.98334 -513.98334 0.69844593 1.2777153 -0.20604413 1.0236666 -513.98334 0 1391900 -513.98334 -513.98334 -1.1637303 -0.53700499 -1.4744877 -1.4796981 -513.98334 0 1392000 -513.98334 -513.98334 -0.26321395 0.20146448 -0.35272548 -0.63838086 -513.98334 0 1392100 -513.98334 -513.98334 0.0093747209 0.030602071 0.022085258 -0.024563166 -513.98334 0 1392200 -513.98334 -513.98334 0.0010153537 -0.0013464041 0.0057730644 -0.0013805994 -513.98334 0 1392300 -513.98334 -513.98334 2.4027498e-06 -2.8704395e-05 6.6863951e-06 2.922625e-05 -513.98334 0 1392400 -513.98334 -513.98334 3.5945563e-08 1.017319e-07 -6.9349943e-08 7.5454733e-08 -513.98334 0 1392486 -513.98334 -513.98334 -4.4470163e-08 -6.6141207e-08 -3.2786768e-08 -3.4482514e-08 -513.98334 0 Loop time of 1.79001 on 1 procs for 1176 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.983111005 -513.983342371 -513.983342371 Force two-norm initial, final = 0.144681 6.70918e-11 Force max component initial, final = 0.123483 5.25868e-11 Final line search alpha, max atom move = 1 5.25868e-11 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5734 | 1.5734 | 1.5734 | 0.0 | 87.90 Neigh | 0.021161 | 0.021161 | 0.021161 | 0.0 | 1.18 Comm | 0.042442 | 0.042442 | 0.042442 | 0.0 | 2.37 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0012729 | 0.0012729 | 0.0012729 | 0.0 | 0.07 Other | | 0.1515 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24701 ave 24701 max 24701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24701 Ave neighs/atom = 212.94 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 : 1392486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392486 -513.99376 -513.99376 -74.487145 -49.376419 -33.832537 -140.25248 -513.99376 0 1392500 -513.99391 -513.99391 10.20648 26.167057 16.081585 -11.629203 -513.99391 0 1392600 -513.99397 -513.99397 0.66762735 -21.913544 4.2386593 19.677767 -513.99397 0 1392700 -513.99397 -513.99397 -1.8094665 -3.1369182 -3.6794025 1.3879213 -513.99397 0 1392800 -513.99397 -513.99397 -0.75229653 -0.21636612 -0.72386217 -1.3166613 -513.99397 0 1392900 -513.99397 -513.99397 -0.88998823 -0.42678451 -1.2817731 -0.96140705 -513.99397 0 1393000 -513.99397 -513.99397 -0.41174716 -0.13408977 -0.71172439 -0.38942731 -513.99397 0 1393100 -513.99397 -513.99397 -1.1686617 -1.3592708 -0.59153088 -1.5551833 -513.99397 0 1393200 -513.99397 -513.99397 0.071359576 0.03819331 0.13929883 0.036586589 -513.99397 0 1393300 -513.99397 -513.99397 0.49832176 0.35052782 0.49208625 0.65235121 -513.99397 0 1393400 -513.99397 -513.99397 0.035143629 0.01529795 0.021140204 0.068992733 -513.99397 0 1393500 -513.99397 -513.99397 0.015994945 0.051842375 -0.023406591 0.019549051 -513.99397 0 1393537 -513.99397 -513.99397 -0.013224033 -0.015414569 -0.019170857 -0.0050866708 -513.99397 0 Loop time of 1.57266 on 1 procs for 1051 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 = -513.993763526 -513.993973096 -513.993973096 Force two-norm initial, final = 0.127818 2.28308e-05 Force max component initial, final = 0.111514 1.52407e-05 Final line search alpha, max atom move = 1 1.52407e-05 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3318 | 1.3318 | 1.3318 | 0.0 | 84.68 Neigh | 0.067482 | 0.067482 | 0.067482 | 0.0 | 4.29 Comm | 0.04313 | 0.04313 | 0.04313 | 0.0 | 2.74 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.02 Modify | 0.0012572 | 0.0012572 | 0.0012572 | 0.0 | 0.08 Other | | 0.1287 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24681 ave 24681 max 24681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24681 Ave neighs/atom = 212.767 Neighbor list builds = 108 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393537 -514.02577 -514.02577 -222.56691 -164.03584 -75.305265 -428.35963 -514.02577 0 1393600 -514.02716 -514.02716 29.75793 -68.150692 -2.8267034 160.25118 -514.02716 0 1393700 -514.02726 -514.02726 -0.26711696 -1.1153318 0.96087919 -0.64689826 -514.02726 0 1393800 -514.02726 -514.02726 -0.15040708 -0.025856069 -0.32314953 -0.10221565 -514.02726 0 1393900 -514.02726 -514.02726 -0.05727485 -0.054530684 -0.071081405 -0.046212461 -514.02726 0 1393956 -514.02726 -514.02726 -0.0090786484 -0.014440627 -0.012986323 0.00019100533 -514.02726 0 Loop time of 0.636916 on 1 procs for 419 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.025767233 -514.027261783 -514.027261783 Force two-norm initial, final = 0.384997 1.57193e-05 Force max component initial, final = 0.340539 1.1476e-05 Final line search alpha, max atom move = 1 1.1476e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50644 | 0.50644 | 0.50644 | 0.0 | 79.51 Neigh | 0.058671 | 0.058671 | 0.058671 | 0.0 | 9.21 Comm | 0.019292 | 0.019292 | 0.019292 | 0.0 | 3.03 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.08 Other | | 0.05194 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24689 ave 24689 max 24689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24689 Ave neighs/atom = 212.836 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393956 -514.08302 -514.08302 -347.29963 -231.97774 -114.03421 -695.88693 -514.08302 0 1394000 -514.08604 -514.08604 -105.99933 -58.729465 -95.332288 -163.93625 -514.08604 0 1394100 -514.08672 -514.08672 10.246973 18.672622 18.141789 -6.073493 -514.08672 0 1394200 -514.08675 -514.08675 0.20458772 -4.8799716 2.1758347 3.3179001 -514.08675 0 1394300 -514.08675 -514.08675 3.0286886 3.9662371 -0.29191853 5.4117472 -514.08675 0 1394386 -514.08675 -514.08675 0.0087371758 -0.018282516 0.062720964 -0.018226921 -514.08675 0 Loop time of 0.756826 on 1 procs for 430 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.083019144 -514.086751102 -514.086751102 Force two-norm initial, final = 0.615323 7.62336e-05 Force max component initial, final = 0.552986 4.98107e-05 Final line search alpha, max atom move = 1 4.98107e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6064 | 0.6064 | 0.6064 | 0.0 | 80.12 Neigh | 0.072535 | 0.072535 | 0.072535 | 0.0 | 9.58 Comm | 0.021467 | 0.021467 | 0.021467 | 0.0 | 2.84 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.07 Other | | 0.05581 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24715 ave 24715 max 24715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24715 Ave neighs/atom = 213.06 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394386 -514.17037 -514.17037 -440.57071 -236.6753 -145.33697 -939.69985 -514.17037 0 1394400 -514.17451 -514.17451 -109.89153 -200.62564 -69.150973 -59.897991 -514.17451 0 1394500 -514.1765 -514.1765 27.907873 19.162129 20.034431 44.527059 -514.1765 0 1394600 -514.17675 -514.17675 13.89042 7.2388481 32.769738 1.6626747 -514.17675 0 1394700 -514.17676 -514.17676 -0.20314879 0.30881998 -0.54794105 -0.3703253 -514.17676 0 1394798 -514.17676 -514.17676 -0.01694 0.093908476 -0.049410443 -0.095318034 -514.17676 0 Loop time of 0.671797 on 1 procs for 412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.17036613 -514.176757814 -514.176757814 Force two-norm initial, final = 0.813649 0.000115689 Force max component initial, final = 0.74625 7.56849e-05 Final line search alpha, max atom move = 1 7.56849e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5035 | 0.5035 | 0.5035 | 0.0 | 74.95 Neigh | 0.093061 | 0.093061 | 0.093061 | 0.0 | 13.85 Comm | 0.021998 | 0.021998 | 0.021998 | 0.0 | 3.27 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.07 Other | | 0.0527 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24727 ave 24727 max 24727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24727 Ave neighs/atom = 213.164 Neighbor list builds = 146 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394798 -514.29179 -514.29179 -510.86762 -198.93873 -167.75988 -1165.9042 -514.29179 0 1394800 -514.29204 -514.29204 -129.45929 -258.29325 -266.18731 136.1027 -514.29204 0 1394900 -514.30056 -514.30056 7.5114822 68.233194 -44.597434 -1.1013129 -514.30056 0 1395000 -514.30079 -514.30079 -4.0209573 1.159879 5.0459711 -18.268722 -514.30079 0 1395100 -514.3008 -514.3008 -0.061739438 0.18831237 -0.56230568 0.188775 -514.3008 0 1395200 -514.3008 -514.3008 -0.20787803 -0.23278958 -0.095661676 -0.29518283 -514.3008 0 1395300 -514.3008 -514.3008 0.017140552 0.036644299 -0.046551131 0.061328489 -514.3008 0 1395400 -514.3008 -514.3008 -0.0019886374 -0.0022550401 -0.0016520491 -0.0020588229 -514.3008 0 1395500 -514.3008 -514.3008 1.6224584e-05 3.0647707e-05 5.6252901e-06 1.2400755e-05 -514.3008 0 1395518 -514.3008 -514.3008 -9.6187913e-07 1.0896287e-05 -1.7847805e-05 4.0658809e-06 -514.3008 0 Loop time of 1.04115 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.291794976 -514.300797275 -514.300797275 Force two-norm initial, final = 0.992615 1.7556e-08 Force max component initial, final = 0.925146 1.41509e-08 Final line search alpha, max atom move = 1 1.41509e-08 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85765 | 0.85765 | 0.85765 | 0.0 | 82.38 Neigh | 0.06372 | 0.06372 | 0.06372 | 0.0 | 6.12 Comm | 0.030653 | 0.030653 | 0.030653 | 0.0 | 2.94 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.08 Other | | 0.0881 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24751 ave 24751 max 24751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24751 Ave neighs/atom = 213.371 Neighbor list builds = 104 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395518 -514.4489 -514.4489 -552.15005 -127.95822 -176.28864 -1352.2033 -514.4489 0 1395600 -514.45953 -514.45953 -18.234302 22.796492 -142.36669 64.86729 -514.45953 0 1395700 -514.45977 -514.45977 -2.3525459 -10.139147 -1.8863005 4.9678102 -514.45977 0 1395800 -514.45978 -514.45978 -0.36354399 0.87103885 1.0710312 -3.0327021 -514.45978 0 1395900 -514.45978 -514.45978 -0.01528138 0.019330666 -0.071498303 0.0063234983 -514.45978 0 1396000 -514.45978 -514.45978 0.00387232 0.057256082 -0.11619562 0.070556495 -514.45978 0 1396100 -514.45978 -514.45978 -0.024130352 0.026454224 -0.043743823 -0.055101456 -514.45978 0 1396200 -514.45978 -514.45978 -0.001960913 0.039498283 0.0017334124 -0.047114435 -514.45978 0 1396300 -514.45978 -514.45978 3.6625994e-05 -0.00056373174 -0.00048896448 0.0011625742 -514.45978 0 1396400 -514.45978 -514.45978 1.6214245e-07 7.9749262e-07 5.4283006e-07 -8.5389531e-07 -514.45978 0 1396428 -514.45978 -514.45978 7.4912775e-08 1.1714471e-08 -4.8203045e-12 2.1302867e-07 -514.45978 0 Loop time of 1.40928 on 1 procs for 910 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.448901648 -514.459782575 -514.459782575 Force two-norm initial, final = 1.13811 1.70314e-10 Force max component initial, final = 1.07202 1.68873e-10 Final line search alpha, max atom move = 1 1.68873e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1655 | 1.1655 | 1.1655 | 0.0 | 82.70 Neigh | 0.090448 | 0.090448 | 0.090448 | 0.0 | 6.42 Comm | 0.039557 | 0.039557 | 0.039557 | 0.0 | 2.81 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.07 Other | | 0.1125 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24783 ave 24783 max 24783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24783 Ave neighs/atom = 213.647 Neighbor list builds = 138 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396428 -514.63863 -514.63863 -552.77092 -28.021075 -163.91499 -1466.3767 -514.63863 0 1396500 -514.64981 -514.64981 -59.236629 -76.549911 223.58363 -324.74361 -514.64981 0 1396600 -514.65006 -514.65006 1.2458022 4.1361291 4.5950304 -4.9937528 -514.65006 0 1396700 -514.65007 -514.65007 -0.19271293 4.405739 -2.1783707 -2.8055071 -514.65007 0 1396800 -514.65007 -514.65007 0.0032912229 0.1513723 -0.0071233819 -0.13437525 -514.65007 0 1396873 -514.65007 -514.65007 0.0036366249 -0.018259839 -0.043039693 0.072209406 -514.65007 0 Loop time of 0.985681 on 1 procs for 445 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.638625322 -514.65006931 -514.65006931 Force two-norm initial, final = 1.2263 7.39833e-05 Force max component initial, final = 1.16151 5.71947e-05 Final line search alpha, max atom move = 1 5.71947e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82731 | 0.82731 | 0.82731 | 0.0 | 83.93 Neigh | 0.050374 | 0.050374 | 0.050374 | 0.0 | 5.11 Comm | 0.034211 | 0.034211 | 0.034211 | 0.0 | 3.47 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.05 Other | | 0.07316 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776 ave 4776 max 4776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396873 -514.85232 -514.85232 -519.18301 68.644648 -132.89731 -1493.2964 -514.85232 0 1396900 -514.86109 -514.86109 -24.140521 -134.14478 3.5422111 58.181001 -514.86109 0 1397000 -514.863 -514.863 -9.6191954 9.2195153 -6.0749167 -32.002185 -514.863 0 1397100 -514.86302 -514.86302 0.23201382 -3.0177578 -0.14421393 3.8580132 -514.86302 0 1397200 -514.86302 -514.86302 0.38987466 1.5575025 -0.35372111 -0.034157465 -514.86302 0 1397300 -514.86302 -514.86302 -0.15581137 -0.12025373 -0.068653528 -0.27852685 -514.86302 0 1397400 -514.86302 -514.86302 -0.2514949 -0.44999837 -0.11860632 -0.18588002 -514.86302 0 1397500 -514.86302 -514.86302 -0.11542728 0.14184246 -0.11556754 -0.37255676 -514.86302 0 1397600 -514.86302 -514.86302 0.52640239 0.74408359 0.38136398 0.4537596 -514.86302 0 1397700 -514.86302 -514.86302 -8.7109786e-05 -0.00031456024 0.00031878645 -0.00026555557 -514.86302 0 1397764 -514.86302 -514.86302 -1.3488272e-06 -1.7476213e-05 1.2142801e-05 1.2869301e-06 -514.86302 0 Loop time of 1.31522 on 1 procs for 891 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.852319339 -514.863018558 -514.863018558 Force two-norm initial, final = 1.24725 1.69705e-08 Force max component initial, final = 1.18187 1.38199e-08 Final line search alpha, max atom move = 1 1.38199e-08 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0902 | 1.0902 | 1.0902 | 0.0 | 82.89 Neigh | 0.056453 | 0.056453 | 0.056453 | 0.0 | 4.29 Comm | 0.046982 | 0.046982 | 0.046982 | 0.0 | 3.57 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.06 Other | | 0.1205 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24820 ave 24820 max 24820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24820 Ave neighs/atom = 213.966 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397764 -515.07716 -515.07716 -460.39108 134.69016 -83.73479 -1432.1286 -515.07716 0 1397800 -515.08525 -515.08525 163.17143 146.12673 -14.437025 357.82459 -515.08525 0 1397900 -515.0861 -515.0861 -23.868721 -14.318395 -6.6132285 -50.674539 -515.0861 0 1398000 -515.08616 -515.08616 2.1902084 5.7252621 -0.058726047 0.90408922 -515.08616 0 1398100 -515.08617 -515.08617 -3.0204682 2.4027505 -7.5361025 -3.9280527 -515.08617 0 1398200 -515.08617 -515.08617 -0.49341987 -0.68502286 -0.34367804 -0.45155871 -515.08617 0 1398300 -515.08617 -515.08617 0.0011706285 0.00051282712 -0.00070963935 0.0037086979 -515.08617 0 1398312 -515.08617 -515.08617 -0.0023794726 -0.0029908354 -0.0037674698 -0.00038011261 -515.08617 0 Loop time of 0.747469 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 = -515.077160467 -515.086169254 -515.086169254 Force two-norm initial, final = 1.19816 5.18327e-06 Force max component initial, final = 1.13268 2.97842e-06 Final line search alpha, max atom move = 1 2.97842e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55917 | 0.55917 | 0.55917 | 0.0 | 74.81 Neigh | 0.10877 | 0.10877 | 0.10877 | 0.0 | 14.55 Comm | 0.024377 | 0.024377 | 0.024377 | 0.0 | 3.26 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.08 Other | | 0.05446 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24838 ave 24838 max 24838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24838 Ave neighs/atom = 214.121 Neighbor list builds = 196 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398312 -515.29822 -515.29822 -386.46892 153.25454 -16.984342 -1295.677 -515.29822 0 1398400 -515.30508 -515.30508 21.946571 55.283297 3.4186309 7.1377843 -515.30508 0 1398500 -515.30509 -515.30509 -2.3332763 -0.23849307 -4.387795 -2.3735408 -515.30509 0 1398600 -515.3051 -515.3051 -2.6538461 -0.016560511 -3.654804 -4.290174 -515.3051 0 1398700 -515.3051 -515.3051 0.16756137 0.19113535 0.19136116 0.1201876 -515.3051 0 1398800 -515.3051 -515.3051 0.01470767 0.16366954 -0.14937006 0.029823529 -515.3051 0 1398900 -515.3051 -515.3051 0.011714766 -0.058138425 0.11573478 -0.02245206 -515.3051 0 1399000 -515.3051 -515.3051 0.0011295982 -0.0099904806 -0.0009575635 0.014336839 -515.3051 0 Loop time of 1.29498 on 1 procs for 688 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.298217424 -515.305097071 -515.305097071 Force two-norm initial, final = 1.0862 1.88567e-05 Force max component initial, final = 1.02421 1.13347e-05 Final line search alpha, max atom move = 1 1.13347e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1523 | 1.1523 | 1.1523 | 0.0 | 88.98 Neigh | 0.043411 | 0.043411 | 0.043411 | 0.0 | 3.35 Comm | 0.025219 | 0.025219 | 0.025219 | 0.0 | 1.95 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.05 Other | | 0.07318 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24842 ave 24842 max 24842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24842 Ave neighs/atom = 214.155 Neighbor list builds = 71 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399000 -515.50083 -515.50083 -310.69423 115.29833 62.234981 -1109.616 -515.50083 0 1399100 -515.50556 -515.50556 6.6307429 -10.691198 12.682152 17.901275 -515.50556 0 1399200 -515.5056 -515.5056 -0.73253459 -2.1005005 12.762677 -12.85978 -515.5056 0 1399300 -515.5056 -515.5056 0.40017115 -0.21875169 0.51284658 0.90641856 -515.5056 0 1399400 -515.5056 -515.5056 -0.0097927948 -0.076389473 0.04335644 0.0036546488 -515.5056 0 1399500 -515.5056 -515.5056 -0.00011941338 -0.00021641102 -6.102993e-06 -0.00013572612 -515.5056 0 1399600 -515.5056 -515.5056 -9.8656793e-07 -4.9491808e-07 7.5064322e-06 -9.9712179e-06 -515.5056 0 1399700 -515.5056 -515.5056 -1.9086023e-07 -2.9026938e-07 2.1621401e-08 -3.039327e-07 -515.5056 0 1399710 -515.5056 -515.5056 -3.0161928e-08 -2.750513e-08 1.8435209e-08 -8.1415864e-08 -515.5056 0 Loop time of 1.36334 on 1 procs for 710 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.500826558 -515.505603955 -515.505603955 Force two-norm initial, final = 0.931255 8.64632e-11 Force max component initial, final = 0.876786 6.43425e-11 Final line search alpha, max atom move = 1 6.43425e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0018 | 1.0018 | 1.0018 | 0.0 | 73.48 Neigh | 0.09263 | 0.09263 | 0.09263 | 0.0 | 6.79 Comm | 0.026235 | 0.026235 | 0.026235 | 0.0 | 1.92 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.05 Other | | 0.2418 | | | 17.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 126 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399710 -515.6726 -515.6726 -239.38178 26.013955 149.37418 -893.53349 -515.6726 0 1399800 -515.67555 -515.67555 10.173274 21.13562 -3.3958737 12.780077 -515.67555 0 1399900 -515.67556 -515.67556 -1.6659865 -1.5629044 -2.4398409 -0.99521435 -515.67556 0 1400000 -515.67556 -515.67556 1.6637523 0.84487243 2.8218725 1.3245119 -515.67556 0 1400100 -515.67556 -515.67556 0.047485274 -0.090675769 -0.033240995 0.26637259 -515.67556 0 1400200 -515.67556 -515.67556 0.042984134 0.15651802 0.02570213 -0.053267744 -515.67556 0 1400300 -515.67556 -515.67556 0.080120371 0.075551929 0.073472689 0.091336495 -515.67556 0 1400400 -515.67556 -515.67556 0.044329833 0.039556283 0.0292711 0.064162117 -515.67556 0 1400457 -515.67556 -515.67556 -0.11706816 -0.11671676 -0.086336046 -0.14815166 -515.67556 0 Loop time of 1.42495 on 1 procs for 747 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672597976 -515.675564929 -515.675564929 Force two-norm initial, final = 0.755563 0.000165287 Force max component initial, final = 0.705845 0.000117049 Final line search alpha, max atom move = 1 0.000117049 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1985 | 1.1985 | 1.1985 | 0.0 | 84.11 Neigh | 0.049836 | 0.049836 | 0.049836 | 0.0 | 3.50 Comm | 0.025408 | 0.025408 | 0.025408 | 0.0 | 1.78 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.05 Other | | 0.1503 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 Neighbor list builds = 65 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 : 1400457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400457 -515.8046 -515.8046 -174.01327 -99.169917 239.12213 -661.99201 -515.8046 0 1400500 -515.80607 -515.80607 -48.500618 -122.75478 -3.6984784 -19.048599 -515.80607 0 1400600 -515.80618 -515.80618 10.848518 10.202845 -20.916477 43.259188 -515.80618 0 1400700 -515.80619 -515.80619 0.57784079 2.3270963 -0.77031348 0.17673956 -515.80619 0 1400800 -515.80619 -515.80619 0.11932033 -0.40610723 -0.20875363 0.97282186 -515.80619 0 1400895 -515.80619 -515.80619 -0.022329577 -0.05900203 -0.0046781051 -0.0033085966 -515.80619 0 Loop time of 0.563101 on 1 procs for 438 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 = -515.804601785 -515.806185955 -515.806185955 Force two-norm initial, final = 0.589728 6.28182e-05 Force max component initial, final = 0.522839 4.65932e-05 Final line search alpha, max atom move = 1 4.65932e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44448 | 0.44448 | 0.44448 | 0.0 | 78.93 Neigh | 0.058009 | 0.058009 | 0.058009 | 0.0 | 10.30 Comm | 0.017388 | 0.017388 | 0.017388 | 0.0 | 3.09 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.07 Other | | 0.04275 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400895 -515.89203 -515.89203 -116.48203 -241.4149 322.19634 -430.22754 -515.89203 0 1400900 -515.8925 -515.8925 -90.403568 -162.17882 -18.187457 -90.844425 -515.8925 0 1401000 -515.89271 -515.89271 0.21710072 -1.2478356 3.6133478 -1.7142101 -515.89271 0 1401100 -515.89271 -515.89271 -2.3467755 -0.80646173 -3.3517297 -2.8821352 -515.89271 0 1401200 -515.89271 -515.89271 0.14605165 -0.13755243 -0.43411978 1.0098272 -515.89271 0 1401300 -515.89271 -515.89271 -0.79121066 -1.5581445 0.31194584 -1.1274334 -515.89271 0 1401400 -515.89271 -515.89271 0.044549564 0.042308178 0.050328519 0.041011994 -515.89271 0 1401500 -515.89271 -515.89271 1.6295088e-05 9.3262041e-05 -0.0001724606 0.00012808382 -515.89271 0 1401523 -515.89271 -515.89271 -7.7433787e-05 -0.00029524939 -0.00016684177 0.0002297898 -515.89271 0 Loop time of 0.743104 on 1 procs for 628 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 = -515.892030927 -515.892710263 -515.892710263 Force two-norm initial, final = 0.480102 3.27862e-07 Force max component initial, final = 0.33975 2.33159e-07 Final line search alpha, max atom move = 1 2.33159e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64072 | 0.64072 | 0.64072 | 0.0 | 86.22 Neigh | 0.020701 | 0.020701 | 0.020701 | 0.0 | 2.79 Comm | 0.020122 | 0.020122 | 0.020122 | 0.0 | 2.71 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.08 Other | | 0.06086 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 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 : 1401523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401523 -515.93434 -515.93434 -66.980717 -379.17598 390.53695 -212.30312 -515.93434 0 1401600 -515.93456 -515.93456 -13.745516 -19.125446 1.7385534 -23.849655 -515.93456 0 1401700 -515.93456 -515.93456 -0.094164489 -0.014937923 -0.28993508 0.022379535 -515.93456 0 1401800 -515.93456 -515.93456 0.01467685 -0.013640278 0.20852064 -0.15084981 -515.93456 0 1401807 -515.93456 -515.93456 -0.0040656607 -0.0059662664 0.029578423 -0.035809138 -515.93456 0 Loop time of 0.339498 on 1 procs for 284 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.934342209 -515.93455745 -515.93455745 Force two-norm initial, final = 0.465101 6.64381e-05 Force max component initial, final = 0.308383 2.82771e-05 Final line search alpha, max atom move = 1 2.82771e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2824 | 0.2824 | 0.2824 | 0.0 | 83.18 Neigh | 0.019123 | 0.019123 | 0.019123 | 0.0 | 5.63 Comm | 0.010019 | 0.010019 | 0.010019 | 0.0 | 2.95 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.08 Other | | 0.02765 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 Neighbor list builds = 37 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 : 1401807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401807 -515.9349 -515.9349 -23.965243 -491.40724 438.66071 -19.149203 -515.9349 0 1401900 -515.935 -515.935 0.38889639 0.16621012 0.60864708 0.39183196 -515.935 0 1402000 -515.935 -515.935 0.19925148 0.2471793 0.20782003 0.14275512 -515.935 0 1402100 -515.935 -515.935 0.38126234 -0.026531667 0.66419302 0.50612567 -515.935 0 1402200 -515.935 -515.935 0.012470322 -0.04235169 0.015153187 0.064609468 -515.935 0 1402300 -515.935 -515.935 0.00020386434 0.00047006348 8.4039012e-05 5.7490545e-05 -515.935 0 1402400 -515.935 -515.935 2.7073109e-07 -1.6785742e-06 1.5576356e-06 9.3313191e-07 -515.935 0 1402430 -515.935 -515.935 -3.0990122e-09 -7.5957541e-09 9.1589681e-09 -1.0860251e-08 -515.935 0 Loop time of 0.771719 on 1 procs for 623 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.934904494 -515.934998504 -515.934998504 Force two-norm initial, final = 0.520538 1.75815e-11 Force max component initial, final = 0.388018 8.57522e-12 Final line search alpha, max atom move = 1 8.57522e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6903 | 0.6903 | 0.6903 | 0.0 | 89.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019183 | 0.019183 | 0.019183 | 0.0 | 2.49 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.08 Other | | 0.06151 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24890 ave 24890 max 24890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24890 Ave neighs/atom = 214.569 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 : 1402430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402430 -515.90026 -515.90026 14.852579 -561.41182 463.20104 142.76852 -515.90026 0 1402500 -515.90045 -515.90045 -0.85455182 -0.83119429 -0.89556207 -0.83689909 -515.90045 0 1402600 -515.90045 -515.90045 0.065795158 0.12695422 0.21170132 -0.14127007 -515.90045 0 1402641 -515.90045 -515.90045 -0.061691016 -0.031414777 -0.059699136 -0.093959137 -515.90045 0 Loop time of 0.239204 on 1 procs for 211 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 = -515.900262248 -515.90045296 -515.90045296 Force two-norm initial, final = 0.587399 9.28674e-05 Force max component initial, final = 0.443288 7.41865e-05 Final line search alpha, max atom move = 1 7.41865e-05 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20525 | 0.20525 | 0.20525 | 0.0 | 85.80 Neigh | 0.0066152 | 0.0066152 | 0.0066152 | 0.0 | 2.77 Comm | 0.0066583 | 0.0066583 | 0.0066583 | 0.0 | 2.78 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.08 Other | | 0.02044 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402641 -515.95639 -515.95639 -60.4942 -17.394386 91.837598 -255.92581 -515.95639 0 1402700 -515.95662 -515.95662 1.8553122 2.491915 -1.650402 4.7244235 -515.95662 0 1402800 -515.95663 -515.95663 0.736805 -0.30744597 0.75255801 1.765303 -515.95663 0 1402900 -515.95663 -515.95663 0.58689966 -0.18927959 1.9483346 0.0016440074 -515.95663 0 1403000 -515.95663 -515.95663 0.014243211 0.042400871 0.10206328 -0.10173452 -515.95663 0 1403100 -515.95663 -515.95663 0.067663194 0.10897602 0.06469574 0.029317827 -515.95663 0 1403200 -515.95663 -515.95663 4.1057082e-05 0.00024576579 -0.00026052435 0.0001379298 -515.95663 0 1403300 -515.95663 -515.95663 2.945047e-05 -2.7616565e-05 2.293377e-05 9.3034205e-05 -515.95663 0 1403307 -515.95663 -515.95663 -4.1621454e-06 -3.3924165e-05 3.7868606e-05 -1.6430877e-05 -515.95663 0 Loop time of 1.06368 on 1 procs for 666 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.956386325 -515.956628007 -515.956628007 Force two-norm initial, final = 0.227522 4.27089e-08 Force max component initial, final = 0.20208 2.98984e-08 Final line search alpha, max atom move = 1 2.98984e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96309 | 0.96309 | 0.96309 | 0.0 | 90.54 Neigh | 0.0092304 | 0.0092304 | 0.0092304 | 0.0 | 0.87 Comm | 0.027587 | 0.027587 | 0.027587 | 0.0 | 2.59 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.06 Other | | 0.063 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 1403307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403307 -515.90449 -515.90449 47.727098 -589.10955 501.32702 230.96383 -515.90449 0 1403400 -515.9048 -515.9048 2.4053692 2.3414622 2.3140525 2.5605929 -515.9048 0 1403500 -515.90481 -515.90481 1.5551235 -1.3885803 7.0662897 -1.0123389 -515.90481 0 1403600 -515.90481 -515.90481 0.014081104 0.049126515 0.029760342 -0.036643545 -515.90481 0 1403626 -515.90481 -515.90481 -0.002582676 -0.02224208 0.016169366 -0.0016753144 -515.90481 0 Loop time of 0.79271 on 1 procs for 319 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.904494616 -515.90480833 -515.90480833 Force two-norm initial, final = 0.641047 2.88845e-05 Force max component initial, final = 0.465146 1.75674e-05 Final line search alpha, max atom move = 1 1.75674e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66779 | 0.66779 | 0.66779 | 0.0 | 84.24 Neigh | 0.037206 | 0.037206 | 0.037206 | 0.0 | 4.69 Comm | 0.026798 | 0.026798 | 0.026798 | 0.0 | 3.38 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.04 Other | | 0.06054 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24880 ave 24880 max 24880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24880 Ave neighs/atom = 214.483 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 : 1403626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403626 -515.83455 -515.83455 84.17107 -553.22527 475.34166 330.39681 -515.83455 0 1403700 -515.83503 -515.83503 -0.91313687 7.758782 -7.3462494 -3.1519433 -515.83503 0 1403800 -515.83504 -515.83504 -0.65525401 -0.81931102 0.75447635 -1.9009274 -515.83504 0 1403900 -515.83504 -515.83504 -0.56193296 -0.73828054 0.63046541 -1.5779837 -515.83504 0 1404000 -515.83504 -515.83504 0.087512178 -0.54434772 0.11561141 0.69127284 -515.83504 0 1404013 -515.83504 -515.83504 0.044252076 0.040969664 0.065514738 0.026271826 -515.83504 0 Loop time of 0.695394 on 1 procs for 387 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.834553236 -515.835039306 -515.835039306 Force two-norm initial, final = 0.639115 0.000100687 Force max component initial, final = 0.436826 5.17223e-05 Final line search alpha, max atom move = 1 5.17223e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60833 | 0.60833 | 0.60833 | 0.0 | 87.48 Neigh | 0.036769 | 0.036769 | 0.036769 | 0.0 | 5.29 Comm | 0.012802 | 0.012802 | 0.012802 | 0.0 | 1.84 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.05 Other | | 0.03706 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24871 ave 24871 max 24871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24871 Ave neighs/atom = 214.405 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 : 1404013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404013 -515.75658 -515.75658 122.42049 -464.03574 427.60024 403.69697 -515.75658 0 1404100 -515.7572 -515.7572 -3.9684251 -4.6178188 5.0166161 -12.304073 -515.7572 0 1404200 -515.7572 -515.7572 0.14699723 -0.40878321 0.61461073 0.23516417 -515.7572 0 1404300 -515.7572 -515.7572 0.15518953 0.19430049 0.077995133 0.19327295 -515.7572 0 1404384 -515.7572 -515.7572 0.0075078048 0.0047581104 0.0053414685 0.012423835 -515.7572 0 Loop time of 0.633074 on 1 procs for 371 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.756584065 -515.757200764 -515.757200764 Force two-norm initial, final = 0.601235 1.83484e-05 Force max component initial, final = 0.366422 9.80981e-06 Final line search alpha, max atom move = 1 9.80981e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52079 | 0.52079 | 0.52079 | 0.0 | 82.26 Neigh | 0.019967 | 0.019967 | 0.019967 | 0.0 | 3.15 Comm | 0.025204 | 0.025204 | 0.025204 | 0.0 | 3.98 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.06 Other | | 0.06668 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 1404384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404384 -515.67985 -515.67985 157.54424 -336.15914 361.66443 447.12743 -515.67985 0 1404400 -515.6804 -515.6804 -12.132676 -8.1507722 -33.540142 5.2928864 -515.6804 0 1404500 -515.68051 -515.68051 -5.9602727 -17.324042 12.462713 -13.019489 -515.68051 0 1404600 -515.68051 -515.68051 -0.045916327 -0.12043254 -0.17989088 0.16257444 -515.68051 0 1404700 -515.68051 -515.68051 3.9542213e-05 -0.00036975128 0.00016759655 0.00032078136 -515.68051 0 1404800 -515.68051 -515.68051 -1.1344933e-07 4.9806886e-08 -4.4293112e-07 5.2776231e-08 -515.68051 0 1404803 -515.68051 -515.68051 8.9894658e-06 -9.9849799e-06 8.4567734e-06 2.8496604e-05 -515.68051 0 Loop time of 0.516548 on 1 procs for 419 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 = -515.679848508 -515.680512774 -515.680512774 Force two-norm initial, final = 0.53755 2.48099e-08 Force max component initial, final = 0.3531 2.25029e-08 Final line search alpha, max atom move = 1 2.25029e-08 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43719 | 0.43719 | 0.43719 | 0.0 | 84.64 Neigh | 0.024761 | 0.024761 | 0.024761 | 0.0 | 4.79 Comm | 0.014247 | 0.014247 | 0.014247 | 0.0 | 2.76 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.08 Other | | 0.03984 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24887 ave 24887 max 24887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24887 Ave neighs/atom = 214.543 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404803 -515.61208 -515.61208 177.78192 -200.18554 281.81238 451.71892 -515.61208 0 1404900 -515.61268 -515.61268 -0.26485038 0.43881365 0.64887516 -1.8822399 -515.61268 0 1405000 -515.61268 -515.61268 1.0162132 1.2344938 0.97307057 0.84107534 -515.61268 0 1405100 -515.61268 -515.61268 -0.0018148915 0.033434163 0.034640076 -0.073518913 -515.61268 0 1405200 -515.61268 -515.61268 -0.0039150209 -0.01215039 0.013392763 -0.012987436 -515.61268 0 1405300 -515.61268 -515.61268 -2.7047045e-06 -3.7044865e-05 6.3103608e-05 -3.4172857e-05 -515.61268 0 1405400 -515.61268 -515.61268 -2.2544163e-08 -1.5147363e-07 -2.4980319e-08 1.0882146e-07 -515.61268 0 1405500 -515.61268 -515.61268 -6.7891094e-09 -2.433792e-08 1.3313915e-08 -9.3433231e-09 -515.61268 0 1405503 -515.61268 -515.61268 1.9809077e-09 7.2308191e-09 3.6789393e-11 -1.3248854e-09 -515.61268 0 Loop time of 1.00723 on 1 procs for 700 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.612077321 -515.61268182 -515.61268182 Force two-norm initial, final = 0.460684 7.06491e-12 Force max component initial, final = 0.356765 5.71211e-12 Final line search alpha, max atom move = 1 5.71211e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89352 | 0.89352 | 0.89352 | 0.0 | 88.71 Neigh | 0.022178 | 0.022178 | 0.022178 | 0.0 | 2.20 Comm | 0.022887 | 0.022887 | 0.022887 | 0.0 | 2.27 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.07 Other | | 0.06784 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24871 ave 24871 max 24871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24871 Ave neighs/atom = 214.405 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405503 -515.55904 -515.55904 170.9181 -93.17865 191.7212 414.21175 -515.55904 0 1405600 -515.55949 -515.55949 4.393779 4.0128573 3.983089 5.1853908 -515.55949 0 1405700 -515.55949 -515.55949 1.8439774 1.2736819 2.7232622 1.5349881 -515.55949 0 1405800 -515.55949 -515.55949 0.0039554207 0.0030459193 0.0050975422 0.0037228007 -515.55949 0 1405900 -515.55949 -515.55949 1.9785977e-05 -0.0001142621 0.00015333288 2.0287153e-05 -515.55949 0 1406000 -515.55949 -515.55949 3.169616e-08 7.5280128e-08 -6.7817133e-08 8.7625486e-08 -515.55949 0 1406067 -515.55949 -515.55949 1.6533141e-08 1.8448899e-08 2.7755471e-08 3.3950537e-09 -515.55949 0 Loop time of 0.698407 on 1 procs for 564 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 = -515.559042519 -515.559488214 -515.559488214 Force two-norm initial, final = 0.377072 2.76781e-11 Force max component initial, final = 0.327183 2.19261e-11 Final line search alpha, max atom move = 1 2.19261e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60175 | 0.60175 | 0.60175 | 0.0 | 86.16 Neigh | 0.02034 | 0.02034 | 0.02034 | 0.0 | 2.91 Comm | 0.019171 | 0.019171 | 0.019171 | 0.0 | 2.74 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.08 Other | | 0.05652 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24879 ave 24879 max 24879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24879 Ave neighs/atom = 214.474 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406067 -515.52451 -515.52451 133.69593 -32.361954 94.752931 338.69681 -515.52451 0 1406100 -515.52473 -515.52473 -30.284955 14.660407 -77.056823 -28.458448 -515.52473 0 1406200 -515.52476 -515.52476 0.31190233 -1.6552456 3.3069915 -0.71603889 -515.52476 0 1406300 -515.52476 -515.52476 0.020166152 -0.085729149 -0.29999624 0.44622385 -515.52476 0 1406372 -515.52476 -515.52476 -0.16786305 -0.26454457 -0.08323614 -0.15580844 -515.52476 0 Loop time of 0.396072 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 = -515.524513937 -515.524757879 -515.524757879 Force two-norm initial, final = 0.284191 0.000255377 Force max component initial, final = 0.267567 0.000209011 Final line search alpha, max atom move = 1 0.000209011 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32919 | 0.32919 | 0.32919 | 0.0 | 83.11 Neigh | 0.023704 | 0.023704 | 0.023704 | 0.0 | 5.98 Comm | 0.011434 | 0.011434 | 0.011434 | 0.0 | 2.89 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.08 Other | | 0.03138 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24862 ave 24862 max 24862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24862 Ave neighs/atom = 214.328 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406372 -515.51036 -515.51036 74.051683 -6.7259593 -4.7522843 233.63329 -515.51036 0 1406400 -515.51043 -515.51043 -1.9142893 19.072841 1.5129976 -26.328707 -515.51043 0 1406500 -515.51044 -515.51044 0.6690905 0.91641601 1.1650608 -0.074205316 -515.51044 0 1406600 -515.51044 -515.51044 -0.31503982 -0.4155848 -0.44964618 -0.079888484 -515.51044 0 1406700 -515.51044 -515.51044 -0.0022436776 -0.0051551185 -0.0038391261 0.0022632117 -515.51044 0 1406800 -515.51044 -515.51044 1.4676331e-07 4.5086258e-06 -4.4127165e-06 3.4438056e-07 -515.51044 0 1406881 -515.51044 -515.51044 -6.190974e-08 -7.7900245e-08 -5.4129543e-08 -5.3699431e-08 -515.51044 0 Loop time of 0.591639 on 1 procs for 509 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 = -515.510360565 -515.510444833 -515.510444833 Force two-norm initial, final = 0.186314 9.017e-11 Force max component initial, final = 0.184586 6.15498e-11 Final line search alpha, max atom move = 1 6.15498e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51501 | 0.51501 | 0.51501 | 0.0 | 87.05 Neigh | 0.012312 | 0.012312 | 0.012312 | 0.0 | 2.08 Comm | 0.015813 | 0.015813 | 0.015813 | 0.0 | 2.67 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.08 Other | | 0.04785 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24870 ave 24870 max 24870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24870 Ave neighs/atom = 214.397 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406881 -515.51667 -515.51667 7.653742 11.832018 -101.95255 113.08176 -515.51667 0 1406900 -515.5167 -515.5167 -3.0142169 -2.0362549 -7.4935626 0.48716671 -515.5167 0 1407000 -515.51671 -515.51671 0.028227104 -1.4580732 0.74267586 0.80007868 -515.51671 0 1407100 -515.51671 -515.51671 1.7531479 0.7642989 3.2208434 1.2743013 -515.51671 0 1407200 -515.51671 -515.51671 -0.47660885 -0.65593195 -0.09306085 -0.68083374 -515.51671 0 1407300 -515.51671 -515.51671 0.0045394773 -0.0035857231 0.0065595849 0.01064457 -515.51671 0 1407400 -515.51671 -515.51671 0.018008724 0.00082788571 0.024660004 0.028538282 -515.51671 0 1407500 -515.51671 -515.51671 0.0042316134 2.9596788e-05 0.0074308287 0.0052344147 -515.51671 0 1407600 -515.51671 -515.51671 0.00051020488 0.00054483099 0.00055201861 0.00043376504 -515.51671 0 1407606 -515.51671 -515.51671 -6.6763867e-07 2.74088e-06 2.170735e-06 -6.914531e-06 -515.51671 0 Loop time of 0.970916 on 1 procs for 725 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.51667112 -515.516705579 -515.516705579 Force two-norm initial, final = 0.12408 4.38324e-08 Force max component initial, final = 0.089347 1.10238e-08 Final line search alpha, max atom move = 1 1.10238e-08 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87167 | 0.87167 | 0.87167 | 0.0 | 89.78 Neigh | 0.004112 | 0.004112 | 0.004112 | 0.0 | 0.42 Comm | 0.022471 | 0.022471 | 0.022471 | 0.0 | 2.31 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.08 Other | | 0.07177 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24882 ave 24882 max 24882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24882 Ave neighs/atom = 214.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407606 -515.54197 -515.54197 -49.17959 53.361441 -193.35512 -7.5450933 -515.54197 0 1407700 -515.54207 -515.54207 0.21794467 -1.4442765 1.5913096 0.50680085 -515.54207 0 1407784 -515.54207 -515.54207 -0.14023832 -0.17250512 -0.17042311 -0.077786727 -515.54207 0 Loop time of 0.200922 on 1 procs for 178 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.541965737 -515.542068965 -515.542068965 Force two-norm initial, final = 0.168622 0.000204301 Force max component initial, final = 0.152773 0.00013629 Final line search alpha, max atom move = 1 0.00013629 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17493 | 0.17493 | 0.17493 | 0.0 | 87.06 Neigh | 0.0044765 | 0.0044765 | 0.0044765 | 0.0 | 2.23 Comm | 0.0053511 | 0.0053511 | 0.0053511 | 0.0 | 2.66 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.08 Other | | 0.01599 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24890 ave 24890 max 24890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24890 Ave neighs/atom = 214.569 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407784 -515.58337 -515.58337 -85.141899 135.4664 -276.77193 -114.12017 -515.58337 0 1407800 -515.58359 -515.58359 6.3810087 -11.574516 14.172488 16.545055 -515.58359 0 1407900 -515.58361 -515.58361 -4.8801755 -5.7875924 -5.2878731 -3.5650611 -515.58361 0 1408000 -515.58361 -515.58361 -0.48301763 -1.1517647 0.063816378 -0.36110461 -515.58361 0 1408100 -515.58361 -515.58361 -0.28471049 -0.54823303 0.32395786 -0.62985629 -515.58361 0 1408200 -515.58361 -515.58361 -0.049109896 0.35766375 -0.3949448 -0.11004865 -515.58361 0 1408300 -515.58361 -515.58361 -0.018761363 -0.027616187 -0.004996263 -0.02367164 -515.58361 0 1408400 -515.58361 -515.58361 -0.00026813877 -0.00031014801 -0.00014117276 -0.00035309554 -515.58361 0 1408500 -515.58361 -515.58361 5.0722682e-08 -2.9375682e-06 -1.1441318e-06 4.2338681e-06 -515.58361 0 1408562 -515.58361 -515.58361 -1.0362944e-08 -4.2673349e-09 -1.0884506e-09 -2.5733045e-08 -515.58361 0 Loop time of 1.45204 on 1 procs for 778 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.583365186 -515.583606056 -515.583606056 Force two-norm initial, final = 0.271867 4.80086e-11 Force max component initial, final = 0.218673 2.03308e-11 Final line search alpha, max atom move = 1 2.03308e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3429 | 1.3429 | 1.3429 | 0.0 | 92.48 Neigh | 0.0073278 | 0.0073278 | 0.0073278 | 0.0 | 0.50 Comm | 0.024492 | 0.024492 | 0.024492 | 0.0 | 1.69 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.05 Other | | 0.07646 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 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 : 1408562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408562 -515.63647 -515.63647 -98.973019 248.19974 -350.42079 -194.69801 -515.63647 0 1408600 -515.63683 -515.63683 9.9559842 3.7616449 16.667614 9.4386939 -515.63683 0 1408700 -515.63684 -515.63684 0.60008022 0.91712227 1.0718645 -0.18874616 -515.63684 0 1408800 -515.63684 -515.63684 0.044768563 0.18018457 0.071770582 -0.11764946 -515.63684 0 1408900 -515.63684 -515.63684 0.00048244464 -0.0017824755 0.00035230583 0.0028775036 -515.63684 0 1409000 -515.63684 -515.63684 -1.1214611e-07 3.2883204e-06 -1.9350032e-07 -3.4312584e-06 -515.63684 0 1409017 -515.63684 -515.63684 1.5948901e-07 7.2740234e-07 -7.8450133e-07 5.3556603e-07 -515.63684 0 Loop time of 0.83745 on 1 procs for 455 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.636468453 -515.636844194 -515.636844194 Force two-norm initial, final = 0.384279 9.48337e-10 Force max component initial, final = 0.276843 6.19809e-10 Final line search alpha, max atom move = 1 6.19809e-10 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65077 | 0.65077 | 0.65077 | 0.0 | 77.71 Neigh | 0.030057 | 0.030057 | 0.030057 | 0.0 | 3.59 Comm | 0.035448 | 0.035448 | 0.035448 | 0.0 | 4.23 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.06 Other | | 0.1206 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4771 ave 4771 max 4771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409017 -515.6951 -515.6951 -96.372202 363.36129 -412.3666 -240.1113 -515.6951 0 1409100 -515.69554 -515.69554 -2.2567815 5.1633086 25.153534 -37.087187 -515.69554 0 1409200 -515.69555 -515.69555 2.2734388 1.2133594 3.3705428 2.2364143 -515.69555 0 1409300 -515.69555 -515.69555 1.2109723 3.0163109 -0.6407888 1.2573948 -515.69555 0 1409400 -515.69555 -515.69555 0.055054871 0.047772139 -0.042550534 0.15994301 -515.69555 0 1409500 -515.69555 -515.69555 -0.00071770614 -0.0016610207 -0.00083683536 0.0003447376 -515.69555 0 1409545 -515.69555 -515.69555 1.9228667e-06 -0.00014137975 7.511781e-05 7.203054e-05 -515.69555 0 Loop time of 0.854569 on 1 procs for 528 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.695104152 -515.695549419 -515.695549419 Force two-norm initial, final = 0.48364 1.99834e-07 Force max component initial, final = 0.325755 1.11655e-07 Final line search alpha, max atom move = 1 1.11655e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73369 | 0.73369 | 0.73369 | 0.0 | 85.85 Neigh | 0.035028 | 0.035028 | 0.035028 | 0.0 | 4.10 Comm | 0.018708 | 0.018708 | 0.018708 | 0.0 | 2.19 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.06 Other | | 0.06652 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409545 -515.75137 -515.75137 -80.10945 460.93635 -458.75839 -242.50631 -515.75137 0 1409600 -515.75175 -515.75175 17.488853 21.251275 2.28838 28.926905 -515.75175 0 1409700 -515.75177 -515.75177 5.8646728 1.5188786 6.2165512 9.8585885 -515.75177 0 1409800 -515.75178 -515.75178 4.9045808 3.1045487 2.5795195 9.0296741 -515.75178 0 1409900 -515.75178 -515.75178 -0.089730046 -1.462701 -0.96822291 2.1617338 -515.75178 0 1410000 -515.75178 -515.75178 0.0044397538 0.027267048 -0.011845208 -0.002102578 -515.75178 0 1410100 -515.75178 -515.75178 0.0060629198 0.0045478245 0.0066394791 0.0070014558 -515.75178 0 1410200 -515.75178 -515.75178 -2.1607373e-05 -0.00012331067 5.2590837e-05 5.8977149e-06 -515.75178 0 1410300 -515.75178 -515.75178 2.8481716e-07 -7.1862746e-08 -3.401735e-07 1.2664877e-06 -515.75178 0 1410383 -515.75178 -515.75178 6.8574529e-10 -8.8677694e-10 3.6186767e-09 -6.7466389e-10 -515.75178 0 Loop time of 1.21156 on 1 procs for 838 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.75136563 -515.75178044 -515.75178044 Force two-norm initial, final = 0.555179 4.73767e-12 Force max component initial, final = 0.364093 2.85876e-12 Final line search alpha, max atom move = 1 2.85876e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0432 | 1.0432 | 1.0432 | 0.0 | 86.10 Neigh | 0.029437 | 0.029437 | 0.029437 | 0.0 | 2.43 Comm | 0.045488 | 0.045488 | 0.045488 | 0.0 | 3.75 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.07 Other | | 0.09239 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24895 ave 24895 max 24895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24895 Ave neighs/atom = 214.612 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410383 -515.79615 -515.79615 -52.318721 526.57335 -485.65955 -197.86996 -515.79615 0 1410400 -515.79641 -515.79641 -24.378217 -26.2899 -3.9126301 -42.932121 -515.79641 0 1410500 -515.79644 -515.79644 6.4925028 4.4081598 0.97132378 14.098025 -515.79644 0 1410600 -515.79644 -515.79644 0.56410856 -0.42505007 0.55062779 1.566748 -515.79644 0 1410700 -515.79644 -515.79644 0.11896627 -0.027268668 0.45767107 -0.073503582 -515.79644 0 1410800 -515.79644 -515.79644 -0.0013112577 0.0007236149 -0.0020833438 -0.0025740441 -515.79644 0 1410900 -515.79644 -515.79644 -2.9231043e-06 1.276779e-05 -1.6107557e-05 -5.4295454e-06 -515.79644 0 1410904 -515.79644 -515.79644 1.786283e-06 1.9067648e-06 1.5778214e-06 1.8742627e-06 -515.79644 0 Loop time of 0.679226 on 1 procs for 521 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.796146625 -515.796443894 -515.796443894 Force two-norm initial, final = 0.590625 3.72029e-09 Force max component initial, final = 0.415909 1.50556e-09 Final line search alpha, max atom move = 1 1.50556e-09 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57868 | 0.57868 | 0.57868 | 0.0 | 85.20 Neigh | 0.024696 | 0.024696 | 0.024696 | 0.0 | 3.64 Comm | 0.018715 | 0.018715 | 0.018715 | 0.0 | 2.76 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.08 Other | | 0.05647 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24898 ave 24898 max 24898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24898 Ave neighs/atom = 214.638 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410904 -515.82001 -515.82001 -16.516364 547.99628 -489.92447 -107.6209 -515.82001 0 1411000 -515.82017 -515.82017 -5.9052831 -8.0161287 -0.50415804 -9.1955626 -515.82017 0 1411100 -515.82017 -515.82017 -1.295718 -2.16542 -0.01719765 -1.7045363 -515.82017 0 1411200 -515.82017 -515.82017 0.86787813 0.16467545 0.89795831 1.5410006 -515.82017 0 1411300 -515.82017 -515.82017 -0.038395226 -0.03149178 -0.031114723 -0.052579174 -515.82017 0 1411400 -515.82017 -515.82017 0.00019337375 0.014296226 0.0063443923 -0.020060497 -515.82017 0 1411500 -515.82017 -515.82017 0.00087067862 0.0012340754 0.00094744757 0.00043051284 -515.82017 0 1411600 -515.82017 -515.82017 4.2397971e-06 3.4858628e-06 6.6242126e-07 8.5711071e-06 -515.82017 0 1411696 -515.82017 -515.82017 -9.2347239e-09 -1.5412109e-08 -7.9998277e-09 -4.2922352e-09 -515.82017 0 Loop time of 1.01533 on 1 procs for 792 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.820008516 -515.820168011 -515.820168011 Force two-norm initial, final = 0.587647 1.74207e-11 Force max component initial, final = 0.432808 1.21689e-11 Final line search alpha, max atom move = 1 1.21689e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88943 | 0.88943 | 0.88943 | 0.0 | 87.60 Neigh | 0.01288 | 0.01288 | 0.01288 | 0.0 | 1.27 Comm | 0.02683 | 0.02683 | 0.02683 | 0.0 | 2.64 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.08 Other | | 0.0852 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24910 ave 24910 max 24910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24910 Ave neighs/atom = 214.741 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 : 1411696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411696 -515.81426 -515.81426 23.534856 518.45982 -469.91703 22.061781 -515.81426 0 1411700 -515.81436 -515.81436 65.2533 45.276737 99.384624 51.098539 -515.81436 0 1411800 -515.81437 -515.81437 1.735425 3.3346117 0.83589863 1.0357646 -515.81437 0 1411900 -515.81437 -515.81437 -0.21722711 -1.6344101 0.13697481 0.84575397 -515.81437 0 1412000 -515.81437 -515.81437 -0.18126662 0.4928567 -0.99974779 -0.036908755 -515.81437 0 1412100 -515.81437 -515.81437 0.00092880974 0.00089086785 0.0023590715 -0.00046351013 -515.81437 0 1412122 -515.81437 -515.81437 3.7738504e-05 -7.9798429e-05 1.2984278e-05 0.00018002966 -515.81437 0 Loop time of 0.522533 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 = -515.814257571 -515.814366191 -515.814366191 Force two-norm initial, final = 0.553248 3.69937e-07 Force max component initial, final = 0.409472 1.42186e-07 Final line search alpha, max atom move = 1 1.42186e-07 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46272 | 0.46272 | 0.46272 | 0.0 | 88.55 Neigh | 0.0025399 | 0.0025399 | 0.0025399 | 0.0 | 0.49 Comm | 0.013469 | 0.013469 | 0.013469 | 0.0 | 2.58 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.08 Other | | 0.04329 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24927 ave 24927 max 24927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24927 Ave neighs/atom = 214.888 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 : 1412122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412122 -515.77208 -515.77208 64.877226 439.1447 -426.04755 181.53453 -515.77208 0 1412200 -515.77234 -515.77234 -22.78105 -15.47972 -24.989785 -27.873646 -515.77234 0 1412300 -515.77234 -515.77234 0.12499817 -0.1188722 0.24854934 0.24531735 -515.77234 0 1412400 -515.77234 -515.77234 -0.0032875263 0.00093646206 -0.012537953 0.0017389126 -515.77234 0 1412500 -515.77234 -515.77234 -0.00036113147 0.00073956413 -0.00033981975 -0.0014831388 -515.77234 0 1412597 -515.77234 -515.77234 -5.0625673e-07 2.5288e-06 2.689948e-06 -6.7375182e-06 -515.77234 0 Loop time of 0.591913 on 1 procs for 475 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.772076437 -515.772342527 -515.772342527 Force two-norm initial, final = 0.508698 6.17665e-09 Force max component initial, final = 0.346835 5.32117e-09 Final line search alpha, max atom move = 1 5.32117e-09 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51436 | 0.51436 | 0.51436 | 0.0 | 86.90 Neigh | 0.012466 | 0.012466 | 0.012466 | 0.0 | 2.11 Comm | 0.015862 | 0.015862 | 0.015862 | 0.0 | 2.68 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.08 Other | | 0.04868 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24921 ave 24921 max 24921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24921 Ave neighs/atom = 214.836 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 : 1412597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412597 -515.68953 -515.68953 106.05548 319.79194 -360.99999 359.37449 -515.68953 0 1412600 -515.68968 -515.68968 -30.13376 -382.95888 -105.82188 398.37948 -515.68968 0 1412700 -515.69027 -515.69027 0.33970374 1.6523542 -1.4638071 0.83056416 -515.69027 0 1412800 -515.69027 -515.69027 -0.39139696 -0.33337664 -0.54734266 -0.29347157 -515.69027 0 1412900 -515.69027 -515.69027 -0.095387438 -0.24277468 -0.062491411 0.019103775 -515.69027 0 1413000 -515.69027 -515.69027 0.0078157006 0.0095117936 0.0098015355 0.0041337726 -515.69027 0 1413100 -515.69027 -515.69027 -3.1418981e-07 1.7563737e-06 -1.5540228e-06 -1.1449203e-06 -515.69027 0 1413143 -515.69027 -515.69027 -5.9927295e-07 -1.2019774e-06 -2.0888667e-07 -3.8695477e-07 -515.69027 0 Loop time of 0.733965 on 1 procs for 546 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.689531706 -515.690269413 -515.690269413 Force two-norm initial, final = 0.49143 1.01302e-09 Force max component initial, final = 0.285132 9.49355e-10 Final line search alpha, max atom move = 1 9.49355e-10 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63313 | 0.63313 | 0.63313 | 0.0 | 86.26 Neigh | 0.018183 | 0.018183 | 0.018183 | 0.0 | 2.48 Comm | 0.019967 | 0.019967 | 0.019967 | 0.0 | 2.72 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.08 Other | | 0.06198 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24902 ave 24902 max 24902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24902 Ave neighs/atom = 214.672 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 : 1413143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413143 -515.5663 -515.5663 147.4599 177.61171 -279.56988 544.33788 -515.5663 0 1413200 -515.56786 -515.56786 -52.37504 -44.668901 -92.698883 -19.757336 -515.56786 0 1413300 -515.56788 -515.56788 -0.75947853 -0.64423182 -4.6963292 3.0621254 -515.56788 0 1413400 -515.56788 -515.56788 -1.2552714 -3.978736 0.7186402 -0.50571837 -515.56788 0 1413500 -515.56788 -515.56788 -0.58987668 -0.72749756 0.14122287 -1.1833554 -515.56788 0 1413600 -515.56788 -515.56788 -0.00020807545 -0.0010542354 -8.1832673e-05 0.00051184173 -515.56788 0 1413611 -515.56788 -515.56788 0.0006189679 -0.016069291 0.0064267637 0.011499431 -515.56788 0 Loop time of 0.639363 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 = -515.566295122 -515.567882575 -515.567882575 Force two-norm initial, final = 0.536338 1.64903e-05 Force max component initial, final = 0.429982 1.2695e-05 Final line search alpha, max atom move = 1 1.2695e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53799 | 0.53799 | 0.53799 | 0.0 | 84.15 Neigh | 0.031536 | 0.031536 | 0.031536 | 0.0 | 4.93 Comm | 0.017899 | 0.017899 | 0.017899 | 0.0 | 2.80 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.08 Other | | 0.05132 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24893 ave 24893 max 24893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24893 Ave neighs/atom = 214.595 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413611 -515.40597 -515.40597 191.38382 34.887751 -188.21154 727.47525 -515.40597 0 1413700 -515.40877 -515.40877 -76.088671 -55.130808 -153.30884 -19.826361 -515.40877 0 1413800 -515.40879 -515.40879 -0.15300151 -0.35717545 0.69278925 -0.79461832 -515.40879 0 1413900 -515.40879 -515.40879 0.4833314 -0.1130802 0.86807295 0.69500146 -515.40879 0 1413966 -515.40879 -515.40879 0.0027983676 0.0029614811 0.0026417801 0.0027918417 -515.40879 0 Loop time of 0.49999 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 = energy tolerance Energy initial, next-to-last, final = -515.40596688 -515.408791367 -515.408791367 Force two-norm initial, final = 0.64206 7.65822e-06 Force max component initial, final = 0.574731 2.34034e-06 Final line search alpha, max atom move = 1 2.34034e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41213 | 0.41213 | 0.41213 | 0.0 | 82.43 Neigh | 0.033392 | 0.033392 | 0.033392 | 0.0 | 6.68 Comm | 0.014261 | 0.014261 | 0.014261 | 0.0 | 2.85 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.09 Other | | 0.03971 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24873 ave 24873 max 24873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24873 Ave neighs/atom = 214.422 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 : 1413966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413966 -515.21599 -515.21599 241.07755 -84.773404 -95.876324 903.88239 -515.21599 0 1414000 -515.22012 -515.22012 -49.661384 -78.945862 -104.82181 34.783522 -515.22012 0 1414100 -515.22039 -515.22039 1.7810836 1.151091 1.9036474 2.2885123 -515.22039 0 1414200 -515.2204 -515.2204 -2.5339119 -3.6787152 -1.4878838 -2.4351366 -515.2204 0 1414300 -515.2204 -515.2204 0.076269817 0.019366603 0.094652229 0.11479062 -515.2204 0 1414400 -515.2204 -515.2204 -5.150487e-05 -2.7987201e-05 -7.6711426e-05 -4.9815983e-05 -515.2204 0 1414500 -515.2204 -515.2204 -3.2288696e-07 -1.8683919e-06 1.0499534e-06 -1.5022234e-07 -515.2204 0 1414575 -515.2204 -515.2204 1.6544151e-09 2.8413605e-09 1.2588918e-09 8.6299283e-10 -515.2204 0 Loop time of 0.822127 on 1 procs for 609 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.215988161 -515.220397462 -515.220397462 Force two-norm initial, final = 0.779494 5.19868e-12 Force max component initial, final = 0.71425 2.24624e-12 Final line search alpha, max atom move = 1 2.24624e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68752 | 0.68752 | 0.68752 | 0.0 | 83.63 Neigh | 0.044245 | 0.044245 | 0.044245 | 0.0 | 5.38 Comm | 0.023192 | 0.023192 | 0.023192 | 0.0 | 2.82 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.07 Other | | 0.06644 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414575 -515.00719 -515.00719 299.20114 -159.94119 -11.573554 1069.1182 -515.00719 0 1414600 -515.01284 -515.01284 9.4302464 -22.594325 36.862353 14.022711 -515.01284 0 1414700 -515.01343 -515.01343 1.4398405 2.0083415 -1.3261135 3.6372935 -515.01343 0 1414800 -515.01344 -515.01344 1.4532135 3.3000182 4.0297357 -2.9701133 -515.01344 0 1414900 -515.01344 -515.01344 0.49748128 0.83357824 0.2958145 0.36305108 -515.01344 0 1415000 -515.01344 -515.01344 0.54285933 0.5469994 0.50416834 0.57741025 -515.01344 0 1415100 -515.01344 -515.01344 0.0072415698 0.0073387704 0.0069808335 0.0074051056 -515.01344 0 1415200 -515.01344 -515.01344 -0.0006723293 -0.0027542837 -0.0010660831 0.0018033789 -515.01344 0 1415300 -515.01344 -515.01344 1.8008813e-07 0.00050057919 -0.00024078377 -0.00025925516 -515.01344 0 1415354 -515.01344 -515.01344 -1.6325347e-07 -1.1891772e-07 -8.925575e-08 -2.8158695e-07 -515.01344 0 Loop time of 1.00447 on 1 procs for 779 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.007194655 -515.013442152 -515.013442152 Force two-norm initial, final = 0.919126 4.51921e-10 Force max component initial, final = 0.845068 2.22556e-10 Final line search alpha, max atom move = 1 2.22556e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84643 | 0.84643 | 0.84643 | 0.0 | 84.27 Neigh | 0.047482 | 0.047482 | 0.047482 | 0.0 | 4.73 Comm | 0.028377 | 0.028377 | 0.028377 | 0.0 | 2.83 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.08 Other | | 0.08124 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24803 ave 24803 max 24803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24803 Ave neighs/atom = 213.819 Neighbor list builds = 83 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415354 -514.79284 -514.79284 364.3214 -176.63811 58.734327 1210.868 -514.79284 0 1415400 -514.80072 -514.80072 54.521878 101.72802 27.317485 34.520128 -514.80072 0 1415500 -514.80098 -514.80098 0.91786619 3.7360237 -0.83106999 -0.15135514 -514.80098 0 1415600 -514.80098 -514.80098 0.26055865 0.36487043 0.69493406 -0.27812855 -514.80098 0 1415700 -514.80098 -514.80098 -0.015385342 0.45250538 -0.18157868 -0.31708272 -514.80098 0 1415800 -514.80098 -514.80098 0.0011632687 0.0010447856 0.00044712088 0.0019978995 -514.80098 0 1415900 -514.80098 -514.80098 4.2601933e-05 0.00010040117 -3.5042323e-05 6.2446953e-05 -514.80098 0 1416000 -514.80098 -514.80098 1.7737185e-07 1.6149727e-07 4.5216813e-07 -8.1549855e-08 -514.80098 0 1416100 -514.80098 -514.80098 -4.1798788e-09 -1.8439922e-08 1.254489e-08 -6.6446052e-09 -514.80098 0 1416155 -514.80098 -514.80098 4.3450794e-10 -7.9633048e-09 -4.762575e-10 9.7430861e-09 -514.80098 0 Loop time of 1.07845 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.792840772 -514.800983649 -514.800983649 Force two-norm initial, final = 1.03653 1.35839e-11 Force max component initial, final = 0.957495 7.70395e-12 Final line search alpha, max atom move = 1 7.70395e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92536 | 0.92536 | 0.92536 | 0.0 | 85.80 Neigh | 0.03198 | 0.03198 | 0.03198 | 0.0 | 2.97 Comm | 0.029529 | 0.029529 | 0.029529 | 0.0 | 2.74 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.08 Other | | 0.09052 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24780 ave 24780 max 24780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24780 Ave neighs/atom = 213.621 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416155 -514.58696 -514.58696 426.2553 -136.62064 110.54427 1304.8423 -514.58696 0 1416200 -514.5958 -514.5958 127.07164 -75.662991 293.86214 163.01577 -514.5958 0 1416300 -514.59667 -514.59667 -4.1527026 0.97069427 -7.4273899 -6.0014122 -514.59667 0 1416400 -514.59668 -514.59668 1.8937136 2.8434031 1.9447129 0.89302481 -514.59668 0 1416500 -514.59668 -514.59668 -0.015660436 -0.021960116 -0.036267785 0.011246592 -514.59668 0 1416600 -514.59668 -514.59668 0.078689364 0.057131869 0.087083857 0.091852367 -514.59668 0 1416643 -514.59668 -514.59668 -0.0020219578 0.010254341 -0.0097781745 -0.0065420403 -514.59668 0 Loop time of 0.650726 on 1 procs for 488 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.58695841 -514.596682096 -514.596682096 Force two-norm initial, final = 1.10952 1.3353e-05 Force max component initial, final = 1.03235 8.11967e-06 Final line search alpha, max atom move = 1 8.11967e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53409 | 0.53409 | 0.53409 | 0.0 | 82.08 Neigh | 0.046221 | 0.046221 | 0.046221 | 0.0 | 7.10 Comm | 0.018921 | 0.018921 | 0.018921 | 0.0 | 2.91 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.07 Other | | 0.05092 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24780 ave 24780 max 24780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24780 Ave neighs/atom = 213.621 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416643 -514.40214 -514.40214 472.97264 -52.879964 142.78961 1329.0083 -514.40214 0 1416700 -514.41232 -514.41232 79.32637 122.82212 33.37771 81.779281 -514.41232 0 1416800 -514.41268 -514.41268 1.2109104 47.004905 -26.655612 -16.716561 -514.41268 0 1416900 -514.4127 -514.4127 1.5644716 -0.44275688 5.0763916 0.059780118 -514.4127 0 1417000 -514.4127 -514.4127 -1.1201192 -1.2083663 -2.3751718 0.22318057 -514.4127 0 1417100 -514.4127 -514.4127 -0.081568658 -0.079970725 -0.08889504 -0.07584021 -514.4127 0 1417200 -514.4127 -514.4127 -0.0011815275 -0.00096388713 -0.001392786 -0.0011879092 -514.4127 0 1417300 -514.4127 -514.4127 -4.4016683e-05 5.1392729e-07 -6.7175718e-05 -6.5388258e-05 -514.4127 0 1417400 -514.4127 -514.4127 -6.1363318e-08 -1.3469817e-08 -2.1763935e-08 -1.488562e-07 -514.4127 0 1417425 -514.4127 -514.4127 7.9374262e-10 3.656815e-08 1.2919518e-08 -4.710644e-08 -514.4127 0 Loop time of 1.07045 on 1 procs for 782 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.402139055 -514.412697754 -514.412697754 Force two-norm initial, final = 1.1238 7.63363e-11 Force max component initial, final = 1.05218 3.72965e-11 Final line search alpha, max atom move = 1 3.72965e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89429 | 0.89429 | 0.89429 | 0.0 | 83.54 Neigh | 0.057271 | 0.057271 | 0.057271 | 0.0 | 5.35 Comm | 0.030306 | 0.030306 | 0.030306 | 0.0 | 2.83 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.08 Other | | 0.08752 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24740 ave 24740 max 24740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24740 Ave neighs/atom = 213.276 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417425 -514.24762 -514.24762 498.68062 58.19757 158.43416 1279.4101 -514.24762 0 1417500 -514.2578 -514.2578 -14.934148 11.500871 -79.063955 22.760639 -514.2578 0 1417600 -514.258 -514.258 -3.3844372 -6.6774049 -5.1567759 1.6808692 -514.258 0 1417700 -514.258 -514.258 -0.51844891 -1.4288132 -0.60872203 0.48218853 -514.258 0 1417800 -514.258 -514.258 -1.7695011 -1.7039172 -1.4920644 -2.1125217 -514.258 0 1417900 -514.258 -514.258 -0.046450744 -0.041690103 -0.057785168 -0.03987696 -514.258 0 1418000 -514.258 -514.258 -6.6125603e-06 0.00039877957 -0.00055040536 0.00013178811 -514.258 0 1418072 -514.258 -514.258 -2.0473634e-07 -7.5902983e-06 -4.4053794e-06 1.1381469e-05 -514.258 0 Loop time of 0.839052 on 1 procs for 647 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.24762325 -514.258004405 -514.258004405 Force two-norm initial, final = 1.08091 2.31292e-08 Force max component initial, final = 1.01372 9.01894e-09 Final line search alpha, max atom move = 1 9.01894e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70446 | 0.70446 | 0.70446 | 0.0 | 83.96 Neigh | 0.043004 | 0.043004 | 0.043004 | 0.0 | 5.13 Comm | 0.023427 | 0.023427 | 0.023427 | 0.0 | 2.79 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.08 Other | | 0.06738 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24724 ave 24724 max 24724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24724 Ave neighs/atom = 213.138 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418072 -514.12819 -514.12819 491.30357 163.76355 155.12215 1155.025 -514.12819 0 1418100 -514.13582 -514.13582 244.82931 -85.244562 510.4689 309.2636 -514.13582 0 1418200 -514.13717 -514.13717 0.24016511 23.430309 -11.893018 -10.816796 -514.13717 0 1418300 -514.13721 -514.13721 0.26957329 1.7700085 -0.41752519 -0.54376347 -514.13721 0 1418400 -514.13721 -514.13721 0.44494898 1.171388 -0.9905216 1.1539805 -514.13721 0 1418500 -514.13721 -514.13721 0.0142734 0.016002362 0.013359591 0.013458246 -514.13721 0 1418568 -514.13721 -514.13721 0.0022890055 0.0036557316 0.0019927323 0.0012185526 -514.13721 0 Loop time of 0.671642 on 1 procs for 496 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.128187191 -514.137209207 -514.137209207 Force two-norm initial, final = 0.982504 3.4872e-06 Force max component initial, final = 0.915974 2.90162e-06 Final line search alpha, max atom move = 1 2.90162e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52693 | 0.52693 | 0.52693 | 0.0 | 78.45 Neigh | 0.072676 | 0.072676 | 0.072676 | 0.0 | 10.82 Comm | 0.02071 | 0.02071 | 0.02071 | 0.0 | 3.08 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.07 Other | | 0.05072 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24728 ave 24728 max 24728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24728 Ave neighs/atom = 213.172 Neighbor list builds = 131 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418568 -514.04359 -514.04359 446.64363 239.6977 135.43737 964.79581 -514.04359 0 1418600 -514.04927 -514.04927 -17.719745 -21.911213 -2.6210567 -28.626966 -514.04927 0 1418700 -514.05029 -514.05029 9.4971117 14.536688 5.5908933 8.3637541 -514.05029 0 1418800 -514.05029 -514.05029 0.7593169 1.4099565 1.0266009 -0.15860668 -514.05029 0 1418900 -514.05029 -514.05029 -0.29267395 -0.15454155 -0.29203468 -0.43144561 -514.05029 0 1419000 -514.05029 -514.05029 -0.00074442959 -0.01120668 0.0038041056 0.0051692856 -514.05029 0 1419100 -514.05029 -514.05029 1.1690743e-05 -0.00024519309 0.00016546264 0.00011480268 -514.05029 0 1419200 -514.05029 -514.05029 -1.9887334e-05 -3.1157721e-05 -7.2822034e-05 4.4317753e-05 -514.05029 0 1419293 -514.05029 -514.05029 -2.7647084e-08 5.0922205e-08 6.9047225e-09 -1.4076818e-07 -514.05029 0 Loop time of 0.976405 on 1 procs for 725 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.043588931 -514.05029383 -514.05029383 Force two-norm initial, final = 0.834638 1.57647e-10 Force max component initial, final = 0.765815 1.11753e-10 Final line search alpha, max atom move = 1 1.11753e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82311 | 0.82311 | 0.82311 | 0.0 | 84.30 Neigh | 0.04425 | 0.04425 | 0.04425 | 0.0 | 4.53 Comm | 0.027365 | 0.027365 | 0.027365 | 0.0 | 2.80 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.08 Other | | 0.08077 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24722 ave 24722 max 24722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24722 Ave neighs/atom = 213.121 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419293 -513.98982 -513.98982 361.50465 257.38855 102.96365 724.16175 -513.98982 0 1419300 -513.99155 -513.99155 -33.084916 -195.70769 -126.90935 223.36229 -513.99155 0 1419400 -513.99368 -513.99368 37.031627 24.532841 59.593261 26.96878 -513.99368 0 1419500 -513.99381 -513.99381 6.0202698 4.7112131 7.4915562 5.8580399 -513.99381 0 1419600 -513.99382 -513.99382 -0.44329363 -0.66667453 -0.28609539 -0.37711096 -513.99382 0 1419700 -513.99382 -513.99382 -0.010742092 -0.060703424 -0.025813881 0.054291029 -513.99382 0 1419800 -513.99382 -513.99382 0.026946437 0.023649671 0.069041289 -0.01185165 -513.99382 0 1419828 -513.99382 -513.99382 0.0006381785 0.0022532185 0.00071753032 -0.0010562134 -513.99382 0 Loop time of 0.763046 on 1 procs for 535 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.989816957 -513.993815481 -513.993815481 Force two-norm initial, final = 0.642707 3.59142e-06 Force max component initial, final = 0.575297 1.79107e-06 Final line search alpha, max atom move = 1 1.79107e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60249 | 0.60249 | 0.60249 | 0.0 | 78.96 Neigh | 0.077192 | 0.077192 | 0.077192 | 0.0 | 10.12 Comm | 0.023289 | 0.023289 | 0.023289 | 0.0 | 3.05 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.08 Other | | 0.05935 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24718 ave 24718 max 24718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24718 Ave neighs/atom = 213.086 Neighbor list builds = 136 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419828 -513.96122 -513.96122 235.34666 197.803 60.296821 447.94016 -513.96122 0 1419900 -513.96275 -513.96275 -11.849522 -24.454335 -11.149404 0.055171668 -513.96275 0 1420000 -513.96283 -513.96283 -4.2347082 -0.084422474 -5.1206653 -7.4990369 -513.96283 0 1420100 -513.96283 -513.96283 -0.58433501 -0.021380452 -1.3658262 -0.36579838 -513.96283 0 1420200 -513.96283 -513.96283 -0.34848525 0.90036958 2.6050954 -4.5509207 -513.96283 0 1420300 -513.96283 -513.96283 0.1694969 0.23684003 0.1829348 0.088715883 -513.96283 0 1420400 -513.96283 -513.96283 0.001491799 0.0014850875 0.0030756096 -8.5299959e-05 -513.96283 0 1420500 -513.96283 -513.96283 -9.4381093e-06 4.1177919e-06 -9.1467905e-06 -2.3285329e-05 -513.96283 0 1420515 -513.96283 -513.96283 -1.468612e-05 -1.6131454e-05 -8.175698e-06 -1.9751208e-05 -513.96283 0 Loop time of 0.892308 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 = -513.961218271 -513.96283265 -513.96283265 Force two-norm initial, final = 0.407854 3.18367e-08 Force max component initial, final = 0.356103 1.57032e-08 Final line search alpha, max atom move = 1 1.57032e-08 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75834 | 0.75834 | 0.75834 | 0.0 | 84.99 Neigh | 0.033494 | 0.033494 | 0.033494 | 0.0 | 3.75 Comm | 0.024762 | 0.024762 | 0.024762 | 0.0 | 2.78 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.08 Other | | 0.07484 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24701 ave 24701 max 24701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24701 Ave neighs/atom = 212.94 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420515 -513.95298 -513.95298 81.55518 81.430296 11.735248 151.49999 -513.95298 0 1420600 -513.9532 -513.9532 -2.507372 -4.4227615 -5.2443519 2.1449976 -513.9532 0 1420700 -513.95321 -513.95321 -3.7773295 -4.4765695 0.28145355 -7.1368727 -513.95321 0 1420800 -513.95321 -513.95321 -0.16953258 -1.4521679 -0.86338395 1.8069541 -513.95321 0 1420900 -513.95321 -513.95321 -0.22653326 -4.5487637 1.7909443 2.0782197 -513.95321 0 1421000 -513.95321 -513.95321 -0.046320583 -0.2704319 0.52097873 -0.38950859 -513.95321 0 1421100 -513.95321 -513.95321 0.095526058 -0.50438554 0.51820824 0.27275547 -513.95321 0 1421200 -513.95321 -513.95321 -0.63991047 -0.6646986 -0.62218057 -0.63285225 -513.95321 0 1421300 -513.95321 -513.95321 -0.019419067 0.076482844 0.036429973 -0.17117002 -513.95321 0 1421400 -513.95321 -513.95321 -0.013424135 0.0054094382 0.023986522 -0.069668364 -513.95321 0 1421500 -513.95321 -513.95321 -0.0026192963 -0.0033503464 -0.0010305342 -0.0034770085 -513.95321 0 1421511 -513.95321 -513.95321 0.0019438056 0.001788543 0.0014588823 0.0025839915 -513.95321 0 Loop time of 1.32257 on 1 procs for 996 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.95297711 -513.95320951 -513.95320951 Force two-norm initial, final = 0.143242 3.26986e-06 Force max component initial, final = 0.120494 2.05521e-06 Final line search alpha, max atom move = 1 2.05521e-06 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1399 | 1.1399 | 1.1399 | 0.0 | 86.18 Neigh | 0.032502 | 0.032502 | 0.032502 | 0.0 | 2.46 Comm | 0.036088 | 0.036088 | 0.036088 | 0.0 | 2.73 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.08 Other | | 0.1128 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24689 ave 24689 max 24689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24689 Ave neighs/atom = 212.836 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421511 -513.96311 -513.96311 -82.12364 -57.613922 -38.654595 -150.1024 -513.96311 0 1421600 -513.96333 -513.96333 4.2929116 3.0478604 3.4194868 6.4113877 -513.96333 0 1421700 -513.96334 -513.96334 3.390956 -6.4646789 4.6686695 11.968877 -513.96334 0 1421800 -513.96334 -513.96334 0.40200533 -0.89617355 1.4342651 0.66792447 -513.96334 0 1421900 -513.96334 -513.96334 0.12595004 0.79543698 -0.41013764 -0.0074492011 -513.96334 0 1422000 -513.96334 -513.96334 0.0083880124 0.081022639 -0.01636308 -0.039495522 -513.96334 0 1422088 -513.96334 -513.96334 -0.00063118117 -0.0033259576 -0.00048148854 0.0019139027 -513.96334 0 Loop time of 0.741761 on 1 procs for 577 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.963107215 -513.963344773 -513.963344773 Force two-norm initial, final = 0.138012 3.82762e-06 Force max component initial, final = 0.1194 2.64531e-06 Final line search alpha, max atom move = 1 2.64531e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63263 | 0.63263 | 0.63263 | 0.0 | 85.29 Neigh | 0.025997 | 0.025997 | 0.025997 | 0.0 | 3.50 Comm | 0.020852 | 0.020852 | 0.020852 | 0.0 | 2.81 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.08 Other | | 0.06159 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24483 ave 24483 max 24483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24483 Ave neighs/atom = 211.06 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422088 -513.99317 -513.99317 -237.81084 -182.37261 -87.268669 -443.79125 -513.99317 0 1422100 -513.99404 -513.99404 38.535618 47.767338 61.992911 5.8466043 -513.99404 0 1422200 -513.99477 -513.99477 4.2016543 4.8453012 -1.0300048 8.7896664 -513.99477 0 1422300 -513.9948 -513.9948 1.0417549 1.8831637 -0.84305306 2.0851541 -513.9948 0 1422400 -513.9948 -513.9948 0.31220953 -0.36580841 0.80866848 0.49376852 -513.9948 0 1422500 -513.9948 -513.9948 -0.027090327 -0.031289034 -0.17004099 0.12005904 -513.9948 0 1422600 -513.9948 -513.9948 -0.59655077 -0.72902248 -0.59353923 -0.46709061 -513.9948 0 1422700 -513.9948 -513.9948 -0.049855512 -0.063805136 -0.091063633 0.0053022325 -513.9948 0 1422800 -513.9948 -513.9948 0.0011262427 -0.023972801 -0.0087710274 0.036122557 -513.9948 0 1422854 -513.9948 -513.9948 -0.018352408 -0.03679358 0.0081115451 -0.026375189 -513.9948 0 Loop time of 1.02459 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.993167809 -513.994803724 -513.994803724 Force two-norm initial, final = 0.403111 3.67528e-05 Force max component initial, final = 0.352963 2.9252e-05 Final line search alpha, max atom move = 1 2.9252e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85568 | 0.85568 | 0.85568 | 0.0 | 83.51 Neigh | 0.053623 | 0.053623 | 0.053623 | 0.0 | 5.23 Comm | 0.029182 | 0.029182 | 0.029182 | 0.0 | 2.85 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.08 Other | | 0.08512 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24689 ave 24689 max 24689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24689 Ave neighs/atom = 212.836 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422854 -514.04766 -514.04766 -369.01318 -258.42177 -131.27113 -717.34663 -514.04766 0 1422900 -514.05098 -514.05098 31.313265 12.93786 -31.369532 112.37147 -514.05098 0 1423000 -514.05162 -514.05162 -13.288256 -1.1079267 11.78926 -50.546102 -514.05162 0 1423100 -514.05172 -514.05172 -3.7907854 -4.4695859 7.3500499 -14.25282 -514.05172 0 1423200 -514.05173 -514.05173 -1.9227458 -5.4573887 -1.2761001 0.96525151 -514.05173 0 1423300 -514.05173 -514.05173 0.15811134 0.14501795 0.20650827 0.1228078 -514.05173 0 1423400 -514.05173 -514.05173 -0.00051977805 -0.0012247484 0.011163327 -0.011497913 -514.05173 0 1423500 -514.05173 -514.05173 -8.8783916e-06 -8.6330247e-05 1.7533339e-05 4.2161733e-05 -514.05173 0 1423600 -514.05173 -514.05173 -4.6026909e-07 -8.1476447e-07 -1.6422938e-07 -4.0181342e-07 -514.05173 0 1423608 -514.05173 -514.05173 -2.1673264e-06 4.7026146e-06 5.8038635e-06 -1.7008457e-05 -514.05173 0 Loop time of 1.03032 on 1 procs for 754 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.047662576 -514.051727398 -514.051727398 Force two-norm initial, final = 0.640208 1.48005e-08 Force max component initial, final = 0.570274 1.35195e-08 Final line search alpha, max atom move = 1 1.35195e-08 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82533 | 0.82533 | 0.82533 | 0.0 | 80.10 Neigh | 0.090187 | 0.090187 | 0.090187 | 0.0 | 8.75 Comm | 0.03117 | 0.03117 | 0.03117 | 0.0 | 3.03 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0013478 | 0.0013478 | 0.0013478 | 0.0 | 0.13 Other | | 0.08211 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24715 ave 24715 max 24715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24715 Ave neighs/atom = 213.06 Neighbor list builds = 161 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423608 -514.13229 -514.13229 -466.89625 -268.40562 -166.23189 -966.05123 -514.13229 0 1423700 -514.13908 -514.13908 -9.6138098 -33.791853 -46.142692 51.093115 -514.13908 0 1423800 -514.13923 -514.13923 17.201767 33.504555 7.5544332 10.546312 -514.13923 0 1423900 -514.13923 -514.13923 -2.9473579 -8.5316785 3.2997412 -3.6101365 -514.13923 0 1424000 -514.13924 -514.13924 -3.0997373 -2.6603473 1.4256607 -8.0645252 -514.13924 0 1424100 -514.13924 -514.13924 0.23214589 0.22984306 0.28716892 0.17942571 -514.13924 0 1424200 -514.13924 -514.13924 0.00019455962 0.0025216661 0.0013064556 -0.0032444428 -514.13924 0 1424300 -514.13924 -514.13924 5.2184328e-05 -5.7937483e-05 0.00032594317 -0.00011145271 -514.13924 0 1424400 -514.13924 -514.13924 4.8851779e-09 -8.1832357e-08 -8.0744261e-08 1.7723215e-07 -514.13924 0 1424484 -514.13924 -514.13924 9.4746933e-09 1.9135181e-08 3.1515623e-09 6.1373363e-09 -514.13924 0 Loop time of 1.14554 on 1 procs for 876 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.132292003 -514.13923802 -514.13923802 Force two-norm initial, final = 0.842796 2.07868e-11 Force max component initial, final = 0.767455 1.51897e-11 Final line search alpha, max atom move = 1 1.51897e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93 | 0.93 | 0.93 | 0.0 | 81.18 Neigh | 0.086862 | 0.086862 | 0.086862 | 0.0 | 7.58 Comm | 0.034748 | 0.034748 | 0.034748 | 0.0 | 3.03 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.08 Other | | 0.09287 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24727 ave 24727 max 24727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24727 Ave neighs/atom = 213.164 Neighbor list builds = 151 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424484 -514.25183 -514.25183 -537.73965 -228.45086 -188.33995 -1196.4282 -514.25183 0 1424500 -514.25832 -514.25832 93.117279 24.809059 -58.773422 313.3162 -514.25832 0 1424600 -514.26155 -514.26155 -13.298339 -16.746667 -33.052409 9.904059 -514.26155 0 1424700 -514.26159 -514.26159 -0.8778216 -2.7208845 -0.32656766 0.41398737 -514.26159 0 1424800 -514.26159 -514.26159 -0.084947833 -0.27282143 -0.29328607 0.311264 -514.26159 0 1424900 -514.26159 -514.26159 0.0036470145 -0.022614067 -0.016652525 0.050207635 -514.26159 0 1425000 -514.26159 -514.26159 -0.00041271433 0.00014755914 -0.00089004678 -0.00049565534 -514.26159 0 1425010 -514.26159 -514.26159 7.9162342e-06 -3.3862217e-05 9.8116547e-06 4.7799265e-05 -514.26159 0 Loop time of 0.745679 on 1 procs for 526 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.251828959 -514.261589297 -514.261589297 Force two-norm initial, final = 1.02332 8.85826e-08 Force max component initial, final = 0.949654 3.79345e-08 Final line search alpha, max atom move = 1 3.79345e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61231 | 0.61231 | 0.61231 | 0.0 | 82.11 Neigh | 0.048668 | 0.048668 | 0.048668 | 0.0 | 6.53 Comm | 0.021904 | 0.021904 | 0.021904 | 0.0 | 2.94 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.08 Other | | 0.06206 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24747 ave 24747 max 24747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24747 Ave neighs/atom = 213.336 Neighbor list builds = 83 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425010 -514.40852 -514.40852 -579.96995 -154.36589 -194.96679 -1390.5772 -514.40852 0 1425100 -514.42011 -514.42011 -10.951837 1.6101534 5.9494239 -40.415089 -514.42011 0 1425200 -514.42032 -514.42032 -12.812898 6.2320405 -43.42058 -1.2501552 -514.42032 0 1425300 -514.42033 -514.42033 2.2236046 3.5715955 -4.4955191 7.5947375 -514.42033 0 1425400 -514.42033 -514.42033 0.081050227 -0.019630246 1.176204 -0.91342311 -514.42033 0 1425500 -514.42033 -514.42033 0.013431053 -0.10130774 0.08235254 0.059248355 -514.42033 0 1425585 -514.42033 -514.42033 -0.00080856585 -0.00058587938 0.0026592633 -0.0044990814 -514.42033 0 Loop time of 0.809586 on 1 procs for 575 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.408520919 -514.42033213 -514.42033213 Force two-norm initial, final = 1.17326 4.19035e-06 Force max component initial, final = 1.10271 3.56731e-06 Final line search alpha, max atom move = 1 3.56731e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63813 | 0.63813 | 0.63813 | 0.0 | 78.82 Neigh | 0.081451 | 0.081451 | 0.081451 | 0.0 | 10.06 Comm | 0.025004 | 0.025004 | 0.025004 | 0.0 | 3.09 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.08 Other | | 0.06425 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24775 ave 24775 max 24775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24775 Ave neighs/atom = 213.578 Neighbor list builds = 141 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425585 -514.59988 -514.59988 -582.92227 -54.050851 -180.36968 -1514.3463 -514.59988 0 1425600 -514.60886 -514.60886 -63.037942 -208.04302 -2.8290196 21.758212 -514.60886 0 1425700 -514.61226 -514.61226 1.7347709 57.857571 -18.114318 -34.538941 -514.61226 0 1425800 -514.61234 -514.61234 -2.255108 9.5269794 -7.9600102 -8.3322933 -514.61234 0 1425900 -514.61235 -514.61235 0.65653636 0.85932504 2.1333274 -1.0230434 -514.61235 0 1426000 -514.61235 -514.61235 -0.51981554 1.0810488 -3.1934277 0.55293234 -514.61235 0 1426100 -514.61235 -514.61235 0.0032933485 0.01080623 0.0063157389 -0.0072419239 -514.61235 0 1426200 -514.61235 -514.61235 2.243513e-07 -2.6593861e-06 -2.0976938e-06 5.4301338e-06 -514.61235 0 1426300 -514.61235 -514.61235 -1.2251378e-07 -2.2487412e-08 6.3051385e-07 -9.7556779e-07 -514.61235 0 1426391 -514.61235 -514.61235 -5.4327732e-09 -6.4515856e-09 -9.8033e-10 -8.8664041e-09 -514.61235 0 Loop time of 1.10631 on 1 procs for 806 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.599881714 -514.612347409 -514.612347409 Force two-norm initial, final = 1.26763 1.17144e-11 Force max component initial, final = 1.19971 7.02389e-12 Final line search alpha, max atom move = 1 7.02389e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90528 | 0.90528 | 0.90528 | 0.0 | 81.83 Neigh | 0.076394 | 0.076394 | 0.076394 | 0.0 | 6.91 Comm | 0.032882 | 0.032882 | 0.032882 | 0.0 | 2.97 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.08 Other | | 0.09075 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776 ave 4776 max 4776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 Neighbor list builds = 133 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426391 -514.81762 -514.81762 -551.57806 41.531347 -146.37473 -1549.8908 -514.81762 0 1426400 -514.82543 -514.82543 848.7255 868.92768 947.39459 729.85423 -514.82543 0 1426500 -514.82923 -514.82923 50.863659 -11.522373 107.0516 57.061755 -514.82923 0 1426600 -514.82932 -514.82932 -0.80092552 -5.7242032 -2.6523517 5.9737784 -514.82932 0 1426700 -514.82932 -514.82932 -0.59442033 -0.52225558 -0.45271031 -0.80829509 -514.82932 0 1426800 -514.82932 -514.82932 1.5749684 1.626733 1.4025642 1.695608 -514.82932 0 1426900 -514.82932 -514.82932 0.0013918627 0.002271599 0.0032473329 -0.0013433438 -514.82932 0 1427000 -514.82932 -514.82932 -5.1360922e-05 -7.4502458e-06 -2.23251e-05 -0.00012430742 -514.82932 0 1427100 -514.82932 -514.82932 2.6479738e-07 1.5163847e-05 -2.1396989e-05 7.0275342e-06 -514.82932 0 1427162 -514.82932 -514.82932 -2.9293581e-07 -2.9734048e-07 -2.9111797e-07 -2.9034898e-07 -514.82932 0 Loop time of 1.01094 on 1 procs for 771 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.817620387 -514.829323111 -514.829323111 Force two-norm initial, final = 1.29406 5.07215e-10 Force max component initial, final = 1.2268 2.35146e-10 Final line search alpha, max atom move = 1 2.35146e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82729 | 0.82729 | 0.82729 | 0.0 | 81.83 Neigh | 0.070764 | 0.070764 | 0.070764 | 0.0 | 7.00 Comm | 0.029739 | 0.029739 | 0.029739 | 0.0 | 2.94 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.08 Other | | 0.08217 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24804 ave 24804 max 24804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24804 Ave neighs/atom = 213.828 Neighbor list builds = 127 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427162 -515.0489 -515.0489 -491.37649 109.90108 -90.996745 -1493.0338 -515.0489 0 1427200 -515.05755 -515.05755 8.3980642 -124.0735 93.186425 56.081266 -515.05755 0 1427300 -515.05876 -515.05876 -0.71851422 -3.0000449 4.4188467 -3.5743444 -515.05876 0 1427400 -515.05878 -515.05878 4.9013855 3.2528692 -12.441492 23.892779 -515.05878 0 1427500 -515.05878 -515.05878 -0.89859788 -1.9867798 -0.89983838 0.19082449 -515.05878 0 1427600 -515.05878 -515.05878 -0.001473809 -0.014358264 0.022793467 -0.012856631 -515.05878 0 1427700 -515.05878 -515.05878 -0.00030533594 -0.00096023386 0.00090516429 -0.00086093826 -515.05878 0 1427771 -515.05878 -515.05878 -3.7057197e-05 -3.0538823e-05 -4.8275464e-05 -3.2357304e-05 -515.05878 0 Loop time of 0.819511 on 1 procs for 609 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.048897118 -515.058784128 -515.058784128 Force two-norm initial, final = 1.24718 6.69463e-08 Force max component initial, final = 1.18093 3.81659e-08 Final line search alpha, max atom move = 1 3.81659e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66322 | 0.66322 | 0.66322 | 0.0 | 80.93 Neigh | 0.065331 | 0.065331 | 0.065331 | 0.0 | 7.97 Comm | 0.024654 | 0.024654 | 0.024654 | 0.0 | 3.01 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.07 Other | | 0.06555 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24834 ave 24834 max 24834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24834 Ave neighs/atom = 214.086 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427771 -515.27842 -515.27842 -412.1448 133.52136 -14.749416 -1355.2063 -515.27842 0 1427800 -515.28518 -515.28518 -83.458006 -245.40375 40.815849 -45.786116 -515.28518 0 1427900 -515.28598 -515.28598 25.919688 43.913597 -27.209403 61.05487 -515.28598 0 1428000 -515.28599 -515.28599 -3.6069668 -3.7887762 -4.4098019 -2.6223221 -515.28599 0 1428100 -515.28599 -515.28599 0.21135898 0.69488332 -0.085708068 0.024901701 -515.28599 0 1428200 -515.28599 -515.28599 0.17938378 0.34596162 -0.26634882 0.45853854 -515.28599 0 1428273 -515.28599 -515.28599 -0.030697174 -0.04021471 -0.040059139 -0.011817674 -515.28599 0 Loop time of 0.707148 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 = -515.278415745 -515.285985653 -515.285985653 Force two-norm initial, final = 1.13392 6.28602e-05 Force max component initial, final = 1.07129 3.17698e-05 Final line search alpha, max atom move = 1 3.17698e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5811 | 0.5811 | 0.5811 | 0.0 | 82.17 Neigh | 0.045803 | 0.045803 | 0.045803 | 0.0 | 6.48 Comm | 0.020865 | 0.020865 | 0.020865 | 0.0 | 2.95 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.09 Other | | 0.05867 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24834 ave 24834 max 24834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24834 Ave neighs/atom = 214.086 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428273 -515.49096 -515.49096 -328.05802 102.03382 76.32485 -1162.5327 -515.49096 0 1428300 -515.49544 -515.49544 68.237968 82.950772 199.66848 -77.90535 -515.49544 0 1428400 -515.49623 -515.49623 9.7076239 13.679281 9.0916317 6.3519596 -515.49623 0 1428500 -515.49623 -515.49623 0.17530031 0.49390935 0.1467105 -0.11471891 -515.49623 0 1428600 -515.49623 -515.49623 0.018179014 -0.047126212 0.010327673 0.091335581 -515.49623 0 1428655 -515.49623 -515.49623 0.0028446936 0.015264336 -0.018225906 0.01149565 -515.49623 0 Loop time of 0.504698 on 1 procs for 382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.490959796 -515.496234234 -515.496234234 Force two-norm initial, final = 0.975218 2.1207e-05 Force max component initial, final = 0.918593 1.43973e-05 Final line search alpha, max atom move = 1 1.43973e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40937 | 0.40937 | 0.40937 | 0.0 | 81.11 Neigh | 0.038615 | 0.038615 | 0.038615 | 0.0 | 7.65 Comm | 0.015283 | 0.015283 | 0.015283 | 0.0 | 3.03 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.08 Other | | 0.04093 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 67 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428655 -515.6736 -515.6736 -248.66283 18.668475 175.10367 -939.76063 -515.6736 0 1428700 -515.67669 -515.67669 -63.992673 -124.59305 -7.7601203 -59.62485 -515.67669 0 1428800 -515.67691 -515.67691 6.035478 5.6912962 7.5968261 4.8183118 -515.67691 0 1428900 -515.67691 -515.67691 -0.032923539 -0.44097023 1.4030047 -1.0608051 -515.67691 0 1429000 -515.67691 -515.67691 -0.32765314 -0.37480344 -0.42400223 -0.18415374 -515.67691 0 1429100 -515.67691 -515.67691 -0.00018225919 -0.0016412817 0.0015990382 -0.00050453404 -515.67691 0 1429200 -515.67691 -515.67691 -0.00013744137 -0.00016209412 -0.00010087882 -0.00014935116 -515.67691 0 1429300 -515.67691 -515.67691 -3.4012669e-08 -6.5244083e-07 -7.1081371e-08 6.2148419e-07 -515.67691 0 1429399 -515.67691 -515.67691 9.5951869e-08 8.6724283e-08 1.0228413e-07 9.8847191e-08 -515.67691 0 Loop time of 0.939485 on 1 procs for 744 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.673602538 -515.676912546 -515.676912546 Force two-norm initial, final = 0.797541 1.32807e-10 Force max component initial, final = 0.742345 8.07768e-11 Final line search alpha, max atom move = 1 8.07768e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78796 | 0.78796 | 0.78796 | 0.0 | 83.87 Neigh | 0.044466 | 0.044466 | 0.044466 | 0.0 | 4.73 Comm | 0.026885 | 0.026885 | 0.026885 | 0.0 | 2.86 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.08 Other | | 0.07927 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24871 ave 24871 max 24871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24871 Ave neighs/atom = 214.405 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429399 -515.81698 -515.81698 -178.09834 -103.61427 272.85722 -703.53797 -515.81698 0 1429400 -515.81707 -515.81707 169.3602 142.99687 236.28207 128.80167 -515.81707 0 1429500 -515.81879 -515.81879 -6.9060581 -16.980905 -2.9828404 -0.75442841 -515.81879 0 1429600 -515.81879 -515.81879 -0.13146258 0.24286356 0.11626445 -0.75351574 -515.81879 0 1429700 -515.81879 -515.81879 -0.0024418145 -0.010566713 0.00019182674 0.0030494429 -515.81879 0 1429703 -515.81879 -515.81879 -0.0023466173 0.001200436 -0.019606683 0.011366395 -515.81879 0 Loop time of 0.388168 on 1 procs for 304 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.816977153 -515.81879172 -515.81879172 Force two-norm initial, final = 0.6323 4.39392e-05 Force max component initial, final = 0.555635 1.5481e-05 Final line search alpha, max atom move = 1 1.5481e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32388 | 0.32388 | 0.32388 | 0.0 | 83.44 Neigh | 0.020775 | 0.020775 | 0.020775 | 0.0 | 5.35 Comm | 0.011186 | 0.011186 | 0.011186 | 0.0 | 2.88 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.08 Other | | 0.03194 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24880 ave 24880 max 24880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24880 Ave neighs/atom = 214.483 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429703 -515.91588 -515.91588 -117.9069 -245.37544 360.68929 -469.03455 -515.91588 0 1429800 -515.9167 -515.9167 -4.9827411 -5.991752 -5.0526836 -3.9037877 -515.9167 0 1429900 -515.91671 -515.91671 -0.93664224 -1.1880438 -1.0971026 -0.52478034 -515.91671 0 1430000 -515.91671 -515.91671 0.055526742 0.030053367 0.26453096 -0.1280041 -515.91671 0 1430100 -515.91671 -515.91671 -0.034498708 -0.041926265 -0.026635823 -0.034934037 -515.91671 0 1430200 -515.91671 -515.91671 0.00014286743 -0.0011605793 -0.00246082 0.0040500016 -515.91671 0 1430300 -515.91671 -515.91671 1.6101301e-06 -5.5462936e-05 5.7444103e-05 2.8492236e-06 -515.91671 0 1430335 -515.91671 -515.91671 -1.7114982e-08 4.4298716e-07 -1.2944122e-06 8.0008008e-07 -515.91671 0 Loop time of 0.84395 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.915882625 -515.916706603 -515.916706603 Force two-norm initial, final = 0.522734 2.03186e-09 Force max component initial, final = 0.370383 1.0219e-09 Final line search alpha, max atom move = 1 1.0219e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71168 | 0.71168 | 0.71168 | 0.0 | 84.33 Neigh | 0.03481 | 0.03481 | 0.03481 | 0.0 | 4.12 Comm | 0.024113 | 0.024113 | 0.024113 | 0.0 | 2.86 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.08 Other | | 0.07254 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430335 -515.96942 -515.96942 -67.651712 -383.90783 431.41203 -250.45933 -515.96942 0 1430400 -515.96971 -515.96971 3.3590287 5.2957174 5.9625001 -1.1811314 -515.96971 0 1430500 -515.96972 -515.96972 -3.2802785 -5.5819054 0.057970324 -4.3169004 -515.96972 0 1430600 -515.96972 -515.96972 0.054811524 0.081222772 0.015187381 0.068024417 -515.96972 0 1430700 -515.96972 -515.96972 0.00013304061 0.00014255406 0.00036600101 -0.00010943324 -515.96972 0 1430800 -515.96972 -515.96972 -4.2619253e-08 1.1110894e-08 1.6050918e-08 -1.5501957e-07 -515.96972 0 1430824 -515.96972 -515.96972 2.1588162e-10 -6.0556179e-09 2.8699085e-09 3.8333543e-09 -515.96972 0 Loop time of 0.602816 on 1 procs for 489 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.96942381 -515.969715223 -515.969715223 Force two-norm initial, final = 0.502201 2.48052e-11 Force max component initial, final = 0.340648 4.78222e-12 Final line search alpha, max atom move = 1 4.78222e-12 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51838 | 0.51838 | 0.51838 | 0.0 | 85.99 Neigh | 0.015811 | 0.015811 | 0.015811 | 0.0 | 2.62 Comm | 0.016864 | 0.016864 | 0.016864 | 0.0 | 2.80 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.08 Other | | 0.05117 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430824 -515.98066 -515.98066 -25.325636 -497.68373 479.71487 -58.008051 -515.98066 0 1430900 -515.98077 -515.98077 2.3117947 2.4352526 3.473996 1.0261356 -515.98077 0 1431000 -515.98077 -515.98077 0.26420362 0.03461084 -1.0271763 1.7851763 -515.98077 0 1431100 -515.98077 -515.98077 0.086279546 -0.072130879 -0.011958821 0.34292834 -515.98077 0 1431200 -515.98077 -515.98077 -0.55311021 -0.77237561 -0.48204918 -0.40490583 -515.98077 0 1431300 -515.98077 -515.98077 0.020895674 0.03376947 0.011583468 0.017334085 -515.98077 0 1431400 -515.98077 -515.98077 0.00044358823 0.00070619177 0.00013289999 0.00049167292 -515.98077 0 1431500 -515.98077 -515.98077 2.8459641e-07 -8.3687372e-07 -5.4668819e-06 7.1575448e-06 -515.98077 0 1431600 -515.98077 -515.98077 6.4668062e-09 -3.1865728e-10 9.7616442e-09 9.9574318e-09 -515.98077 0 1431633 -515.98077 -515.98077 3.9572112e-10 -1.7080105e-09 -1.8101196e-09 4.7052935e-09 -515.98077 0 Loop time of 0.971017 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 = -515.980662519 -515.980774921 -515.980774921 Force two-norm initial, final = 0.548099 5.91727e-12 Force max component initial, final = 0.392961 3.71521e-12 Final line search alpha, max atom move = 1 3.71521e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8553 | 0.8553 | 0.8553 | 0.0 | 88.08 Neigh | 0.0035832 | 0.0035832 | 0.0035832 | 0.0 | 0.37 Comm | 0.026253 | 0.026253 | 0.026253 | 0.0 | 2.70 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.09 Other | | 0.08487 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24910 ave 24910 max 24910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24910 Ave neighs/atom = 214.741 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431633 -515.95587 -515.95587 12.348482 -569.56397 503.13345 103.47596 -515.95587 0 1431700 -515.95603 -515.95603 1.2366389 -3.7457302 2.5197896 4.9358572 -515.95603 0 1431800 -515.95603 -515.95603 -0.029875405 -0.35398312 0.23018098 0.034175923 -515.95603 0 1431900 -515.95603 -515.95603 0.085166939 0.49810929 -0.2044742 -0.038134271 -515.95603 0 1432000 -515.95603 -515.95603 0.00075198628 0.0058090967 -0.00029479082 -0.003258347 -515.95603 0 1432100 -515.95603 -515.95603 -0.00051766381 -0.00044249396 0.0036609097 -0.0047714071 -515.95603 0 1432119 -515.95603 -515.95603 1.8734095e-05 0.00025379668 -0.00026409127 6.6496872e-05 -515.95603 0 Loop time of 0.5979 on 1 procs for 486 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 = -515.955869087 -515.956029335 -515.956029335 Force two-norm initial, final = 0.60651 3.58819e-07 Force max component initial, final = 0.44971 2.08467e-07 Final line search alpha, max atom move = 1 2.08467e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52345 | 0.52345 | 0.52345 | 0.0 | 87.55 Neigh | 0.0054309 | 0.0054309 | 0.0054309 | 0.0 | 0.91 Comm | 0.016404 | 0.016404 | 0.016404 | 0.0 | 2.74 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.08 Other | | 0.05203 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 1432119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432119 -516.00084 -516.00084 -45.563415 -12.698688 75.999245 -199.9908 -516.00084 0 1432200 -516.00099 -516.00099 -0.46350224 -0.31359611 0.16772022 -1.2446308 -516.00099 0 1432300 -516.00099 -516.00099 0.0087224675 -0.25785827 -0.068344495 0.35237016 -516.00099 0 1432400 -516.00099 -516.00099 -0.0012945128 -0.015673575 0.024669102 -0.012879065 -516.00099 0 1432500 -516.00099 -516.00099 -0.00093423033 -0.0024100421 -0.050132363 0.049739714 -516.00099 0 1432600 -516.00099 -516.00099 -6.4609664e-08 2.040211e-07 -2.3329747e-07 -1.6455262e-07 -516.00099 0 1432700 -516.00099 -516.00099 -3.8164899e-08 -5.5770702e-08 -2.8511623e-08 -3.0212372e-08 -516.00099 0 1432762 -516.00099 -516.00099 -1.4467234e-09 -5.9575713e-10 -1.8984831e-09 -1.84593e-09 -516.00099 0 Loop time of 0.823294 on 1 procs for 643 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.000841411 -516.000990019 -516.000990019 Force two-norm initial, final = 0.179082 3.56748e-12 Force max component initial, final = 0.157908 1.49888e-12 Final line search alpha, max atom move = 1 1.49888e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71907 | 0.71907 | 0.71907 | 0.0 | 87.34 Neigh | 0.0082624 | 0.0082624 | 0.0082624 | 0.0 | 1.00 Comm | 0.022382 | 0.022382 | 0.022382 | 0.0 | 2.72 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.08 Other | | 0.07279 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 1432762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432762 -515.95589 -515.95589 44.987758 -596.69296 531.79349 199.86274 -515.95589 0 1432800 -515.95616 -515.95616 -0.25423292 2.22032 2.7040851 -5.6871039 -515.95616 0 1432900 -515.95616 -515.95616 0.46342487 -0.076564588 1.7209128 -0.25407358 -515.95616 0 1433000 -515.95616 -515.95616 0.47200935 0.37145372 0.27435597 0.77021836 -515.95616 0 1433100 -515.95616 -515.95616 0.12485291 0.25749451 0.0099860009 0.10707822 -515.95616 0 1433200 -515.95616 -515.95616 0.010017278 -0.019696675 0.018053618 0.031694891 -515.95616 0 1433300 -515.95616 -515.95616 -5.6664432e-05 -0.00034550907 -7.1816954e-05 0.00024733273 -515.95616 0 1433400 -515.95616 -515.95616 -1.4131977e-06 -9.2483618e-07 -3.096483e-07 -3.0051086e-06 -515.95616 0 1433425 -515.95616 -515.95616 -1.2048453e-07 -2.5940074e-07 -1.2440521e-07 2.2352352e-08 -515.95616 0 Loop time of 0.80057 on 1 procs for 663 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.955892264 -515.956162488 -515.956162488 Force two-norm initial, final = 0.653177 6.09079e-10 Force max component initial, final = 0.471121 2.04877e-10 Final line search alpha, max atom move = 1 2.04877e-10 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69683 | 0.69683 | 0.69683 | 0.0 | 87.04 Neigh | 0.012775 | 0.012775 | 0.012775 | 0.0 | 1.60 Comm | 0.02191 | 0.02191 | 0.02191 | 0.0 | 2.74 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.08 Other | | 0.06829 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 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 : 1433425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433425 -515.89202 -515.89202 80.303651 -561.80959 502.97218 299.74836 -515.89202 0 1433500 -515.89243 -515.89243 5.7232501 3.005647 3.4945646 10.669539 -515.89243 0 1433600 -515.89244 -515.89244 0.070435176 0.17402609 0.014125332 0.023154103 -515.89244 0 1433700 -515.89244 -515.89244 0.098105726 0.14093478 0.20816368 -0.054781285 -515.89244 0 1433720 -515.89244 -515.89244 -0.024291542 -0.020176444 -0.015450588 -0.037247593 -515.89244 0 Loop time of 0.405859 on 1 procs for 295 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.892017338 -515.892438027 -515.892438027 Force two-norm initial, final = 0.646305 5.5848e-05 Force max component initial, final = 0.44359 2.94082e-05 Final line search alpha, max atom move = 1 2.94082e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33469 | 0.33469 | 0.33469 | 0.0 | 82.46 Neigh | 0.024985 | 0.024985 | 0.024985 | 0.0 | 6.16 Comm | 0.011867 | 0.011867 | 0.011867 | 0.0 | 2.92 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.07 Other | | 0.03397 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24898 ave 24898 max 24898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24898 Ave neighs/atom = 214.638 Neighbor list builds = 41 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433720 -515.81904 -515.81904 117.50355 -473.10406 451.47857 374.13616 -515.81904 0 1433800 -515.81957 -515.81957 -9.8794549 -5.6597984 -24.47333 0.49476395 -515.81957 0 1433900 -515.81958 -515.81958 -0.53058086 -1.607362 0.19978432 -0.18416485 -515.81958 0 1434000 -515.81958 -515.81958 -0.46951033 -0.92645012 -0.25031039 -0.2317705 -515.81958 0 1434100 -515.81958 -515.81958 0.05826089 0.58714406 0.44550129 -0.85786269 -515.81958 0 1434200 -515.81958 -515.81958 -0.0057140594 -0.0011714851 -0.0070372515 -0.0089334415 -515.81958 0 1434300 -515.81958 -515.81958 -0.018075793 -0.015969586 -0.018934344 -0.01932345 -515.81958 0 1434400 -515.81958 -515.81958 -4.4738764e-05 -0.00013322689 -2.8544194e-05 2.7554792e-05 -515.81958 0 1434457 -515.81958 -515.81958 -1.6970901e-07 -4.0393145e-06 3.8517899e-06 -3.2160241e-07 -515.81958 0 Loop time of 0.945733 on 1 procs for 737 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.819039963 -515.819578399 -515.819578399 Force two-norm initial, final = 0.603255 9.82519e-09 Force max component initial, final = 0.373569 3.19048e-09 Final line search alpha, max atom move = 1 3.19048e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8185 | 0.8185 | 0.8185 | 0.0 | 86.55 Neigh | 0.019418 | 0.019418 | 0.019418 | 0.0 | 2.05 Comm | 0.026161 | 0.026161 | 0.026161 | 0.0 | 2.77 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.08 Other | | 0.08077 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24904 ave 24904 max 24904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24904 Ave neighs/atom = 214.69 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434457 -515.74615 -515.74615 152.50696 -344.10355 381.17775 420.44669 -515.74615 0 1434500 -515.74672 -515.74672 -7.5569056 -2.1230599 -10.876506 -9.6711504 -515.74672 0 1434600 -515.74674 -515.74674 -0.83120946 0.5840051 -1.902182 -1.1754515 -515.74674 0 1434700 -515.74674 -515.74674 0.94345491 1.4625736 1.1461516 0.22163948 -515.74674 0 1434800 -515.74674 -515.74674 -0.61961614 -0.11290593 -0.90948687 -0.83645561 -515.74674 0 1434844 -515.74674 -515.74674 0.0046320607 0.039452752 -0.038724235 0.013167665 -515.74674 0 Loop time of 0.491693 on 1 procs for 387 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.746149036 -515.746735364 -515.746735364 Force two-norm initial, final = 0.534329 9.37101e-05 Force max component initial, final = 0.332016 3.11631e-05 Final line search alpha, max atom move = 1 3.11631e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4233 | 0.4233 | 0.4233 | 0.0 | 86.09 Neigh | 0.013358 | 0.013358 | 0.013358 | 0.0 | 2.72 Comm | 0.013432 | 0.013432 | 0.013432 | 0.0 | 2.73 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.08 Other | | 0.04111 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24916 ave 24916 max 24916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24916 Ave neighs/atom = 214.793 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 : 1434844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434844 -515.68105 -515.68105 174.16511 -203.86198 296.22093 430.13637 -515.68105 0 1434900 -515.68158 -515.68158 -58.251476 -89.734144 -48.950836 -36.069449 -515.68158 0 1435000 -515.68159 -515.68159 -0.58687977 0.16193262 -0.4205106 -1.5020613 -515.68159 0 1435100 -515.68159 -515.68159 -0.027283109 -0.020000509 -0.047092098 -0.01475672 -515.68159 0 1435120 -515.68159 -515.68159 -0.00027491559 -0.00097529741 9.1978918e-05 5.8571715e-05 -515.68159 0 Loop time of 0.345044 on 1 procs for 276 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.681054126 -515.68159449 -515.68159449 Force two-norm initial, final = 0.453264 3.82699e-06 Force max component initial, final = 0.339702 7.70411e-07 Final line search alpha, max atom move = 1 7.70411e-07 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29267 | 0.29267 | 0.29267 | 0.0 | 84.82 Neigh | 0.014485 | 0.014485 | 0.014485 | 0.0 | 4.20 Comm | 0.009686 | 0.009686 | 0.009686 | 0.0 | 2.81 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.08 Other | | 0.02787 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24906 ave 24906 max 24906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24906 Ave neighs/atom = 214.707 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 : 1435120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435120 -515.62955 -515.62955 167.90075 -94.708172 200.12096 398.28945 -515.62955 0 1435200 -515.62995 -515.62995 0.7484398 0.34243639 3.4237103 -1.5208273 -515.62995 0 1435300 -515.62995 -515.62995 0.39739195 0.47941554 1.9076184 -1.1948581 -515.62995 0 1435395 -515.62995 -515.62995 -0.0073911092 -0.028002634 -0.034906818 0.040736124 -515.62995 0 Loop time of 0.396409 on 1 procs for 275 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.62954942 -515.629952893 -515.629952893 Force two-norm initial, final = 0.368447 5.10639e-05 Force max component initial, final = 0.314587 3.21746e-05 Final line search alpha, max atom move = 1 3.21746e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32898 | 0.32898 | 0.32898 | 0.0 | 82.99 Neigh | 0.022905 | 0.022905 | 0.022905 | 0.0 | 5.78 Comm | 0.011272 | 0.011272 | 0.011272 | 0.0 | 2.84 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.08 Other | | 0.0329 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24879 ave 24879 max 24879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24879 Ave neighs/atom = 214.474 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 : 1435395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435395 -515.59551 -515.59551 130.23575 -34.62372 96.395865 328.93511 -515.59551 0 1435400 -515.59562 -515.59562 -132.54092 -114.66836 -155.27163 -127.68275 -515.59562 0 1435500 -515.59573 -515.59573 1.2381368 0.27228334 1.0832599 2.3588671 -515.59573 0 1435600 -515.59573 -515.59573 0.66769268 0.70395016 0.27131168 1.0278162 -515.59573 0 1435700 -515.59573 -515.59573 0.078264658 0.074733421 0.040577045 0.11948351 -515.59573 0 1435800 -515.59573 -515.59573 -0.0068039764 -0.0014962022 -0.0055131531 -0.013402574 -515.59573 0 1435838 -515.59573 -515.59573 3.7468235e-05 0.00042370088 0.00020666292 -0.0005179591 -515.59573 0 Loop time of 0.589484 on 1 procs for 443 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 = -515.595508226 -515.595732266 -515.595732266 Force two-norm initial, final = 0.277039 7.16228e-07 Force max component initial, final = 0.259838 4.09146e-07 Final line search alpha, max atom move = 1 4.09146e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50659 | 0.50659 | 0.50659 | 0.0 | 85.94 Neigh | 0.01669 | 0.01669 | 0.01669 | 0.0 | 2.83 Comm | 0.016102 | 0.016102 | 0.016102 | 0.0 | 2.73 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.07 Other | | 0.04957 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24858 ave 24858 max 24858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24858 Ave neighs/atom = 214.293 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435838 -515.58088 -515.58088 71.382067 -7.6710797 -9.6787692 231.49605 -515.58088 0 1435900 -515.58096 -515.58096 -0.60542752 -0.67733472 -0.77598422 -0.36296364 -515.58096 0 1436000 -515.58096 -515.58096 -0.56400312 1.2918597 -0.44894144 -2.5349277 -515.58096 0 1436100 -515.58096 -515.58096 1.1452734 0.19416156 1.981372 1.2602867 -515.58096 0 1436200 -515.58096 -515.58096 -0.0050875475 -0.075495847 0.13370998 -0.073476773 -515.58096 0 1436208 -515.58096 -515.58096 -0.050532732 -0.088201107 -0.090398619 0.02700153 -515.58096 0 Loop time of 0.508624 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 = -515.580882931 -515.580963919 -515.580963919 Force two-norm initial, final = 0.184701 0.000137043 Force max component initial, final = 0.182884 7.1422e-05 Final line search alpha, max atom move = 1 7.1422e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44107 | 0.44107 | 0.44107 | 0.0 | 86.72 Neigh | 0.01007 | 0.01007 | 0.01007 | 0.0 | 1.98 Comm | 0.013711 | 0.013711 | 0.013711 | 0.0 | 2.70 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.08 Other | | 0.04328 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24874 ave 24874 max 24874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24874 Ave neighs/atom = 214.431 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436208 -515.58577 -515.58577 5.1514762 11.590682 -113.77087 117.63462 -515.58577 0 1436300 -515.58581 -515.58581 0.14890023 2.0190212 0.69850981 -2.2708303 -515.58581 0 1436400 -515.58581 -515.58581 -0.11370172 -0.089023151 -0.17454984 -0.077532172 -515.58581 0 1436500 -515.58581 -515.58581 -0.074261331 -0.05909506 0.066691263 -0.2303802 -515.58581 0 1436600 -515.58581 -515.58581 -0.0023713064 -0.013405046 -0.015179128 0.021470254 -515.58581 0 1436700 -515.58581 -515.58581 -1.117216e-05 -7.1914154e-05 1.6641711e-05 2.1755962e-05 -515.58581 0 1436769 -515.58581 -515.58581 -2.2480332e-08 -5.341553e-08 -1.694657e-08 2.9211037e-09 -515.58581 0 Loop time of 0.719386 on 1 procs for 561 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.58577074 -515.585805099 -515.585805099 Force two-norm initial, final = 0.132624 2.71537e-10 Force max component initial, final = 0.0929375 6.10108e-11 Final line search alpha, max atom move = 1 6.10108e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63324 | 0.63324 | 0.63324 | 0.0 | 88.02 Neigh | 0.0049748 | 0.0049748 | 0.0049748 | 0.0 | 0.69 Comm | 0.018829 | 0.018829 | 0.018829 | 0.0 | 2.62 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.08 Other | | 0.06166 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24882 ave 24882 max 24882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24882 Ave neighs/atom = 214.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436769 -515.60863 -515.60863 -52.414622 53.052618 -211.7607 1.4642179 -515.60863 0 1436800 -515.60872 -515.60872 0.76577827 2.0337682 1.051439 -0.78787242 -515.60872 0 1436900 -515.60873 -515.60873 -0.073674917 -0.032567357 -0.047832284 -0.14062511 -515.60873 0 1437000 -515.60873 -515.60873 0.020680716 0.028659426 0.047601586 -0.014218865 -515.60873 0 1437071 -515.60873 -515.60873 -3.6991093e-05 -0.00014423823 0.00011896688 -8.5701927e-05 -515.60873 0 Loop time of 0.390912 on 1 procs for 302 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 = -515.608632169 -515.608726057 -515.608726057 Force two-norm initial, final = 0.180992 3.0584e-07 Force max component initial, final = 0.167303 1.13949e-07 Final line search alpha, max atom move = 1 1.13949e-07 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34409 | 0.34409 | 0.34409 | 0.0 | 88.02 Neigh | 0.002954 | 0.002954 | 0.002954 | 0.0 | 0.76 Comm | 0.010275 | 0.010275 | 0.010275 | 0.0 | 2.63 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Modify | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.07 Other | | 0.03325 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24890 ave 24890 max 24890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24890 Ave neighs/atom = 214.569 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 : 1437071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437071 -515.64652 -515.64652 -87.30307 139.19192 -300.6891 -100.41203 -515.64652 0 1437100 -515.64673 -515.64673 -1.264354 -1.9424335 -0.2445801 -1.6060483 -515.64673 0 1437200 -515.64673 -515.64673 0.03719568 0.46743552 -0.21784858 -0.1379999 -515.64673 0 1437300 -515.64673 -515.64673 0.048797929 0.067734678 0.044612776 0.034046335 -515.64673 0 1437400 -515.64673 -515.64673 0.00041846641 0.0040644056 0.0035723403 -0.0063813466 -515.64673 0 1437429 -515.64673 -515.64673 5.284493e-06 -2.5826168e-05 0.00014451573 -0.00010283609 -515.64673 0 Loop time of 0.448798 on 1 procs for 358 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 = -515.646520501 -515.646734522 -515.646734522 Force two-norm initial, final = 0.284027 1.7096e-07 Force max component initial, final = 0.237553 1.14176e-07 Final line search alpha, max atom move = 1 1.14176e-07 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39553 | 0.39553 | 0.39553 | 0.0 | 88.13 Neigh | 0.0031593 | 0.0031593 | 0.0031593 | 0.0 | 0.70 Comm | 0.011882 | 0.011882 | 0.011882 | 0.0 | 2.65 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.08 Other | | 0.03778 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24910 ave 24910 max 24910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24910 Ave neighs/atom = 214.741 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437429 -515.69501 -515.69501 -98.946979 257.15243 -378.84561 -175.14776 -515.69501 0 1437500 -515.69533 -515.69533 -0.33001034 1.1467738 0.18198317 -2.318788 -515.69533 0 1437600 -515.69533 -515.69533 -1.0895607 -3.6891947 0.72842491 -0.3079122 -515.69533 0 1437700 -515.69533 -515.69533 -0.019812616 -0.10883387 0.20417823 -0.1547822 -515.69533 0 1437800 -515.69533 -515.69533 -0.097022843 -0.11390035 -0.10243511 -0.074733067 -515.69533 0 1437900 -515.69533 -515.69533 -6.3140161e-05 -6.0236817e-05 -6.8390499e-05 -6.0793166e-05 -515.69533 0 1437957 -515.69533 -515.69533 1.2612568e-06 1.7908381e-05 -1.0434312e-05 -3.6902985e-06 -515.69533 0 Loop time of 0.707825 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 = -515.695005878 -515.695334687 -515.695334687 Force two-norm initial, final = 0.39725 1.74336e-08 Force max component initial, final = 0.299279 1.41442e-08 Final line search alpha, max atom move = 1 1.41442e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61178 | 0.61178 | 0.61178 | 0.0 | 86.43 Neigh | 0.016813 | 0.016813 | 0.016813 | 0.0 | 2.38 Comm | 0.019103 | 0.019103 | 0.019103 | 0.0 | 2.70 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.08 Other | | 0.05946 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4771 ave 4771 max 4771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437957 -515.74787 -515.74787 -94.614428 374.72153 -444.05224 -214.51257 -515.74787 0 1438000 -515.74824 -515.74824 8.0813947 5.6978681 1.7347833 16.811533 -515.74824 0 1438100 -515.74825 -515.74825 -0.0022051771 0.1192794 0.38384028 -0.50973522 -515.74825 0 1438200 -515.74825 -515.74825 -0.022374655 -0.182691 0.14134897 -0.025781934 -515.74825 0 1438300 -515.74825 -515.74825 0.0023992561 0.0018030611 0.0019797347 0.0034149725 -515.74825 0 1438400 -515.74825 -515.74825 -1.4861215e-06 -1.7494556e-06 -1.5200166e-06 -1.1888924e-06 -515.74825 0 1438493 -515.74825 -515.74825 -6.5011785e-08 -5.7743485e-08 -4.1557764e-08 -9.5734105e-08 -515.74825 0 Loop time of 0.716067 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 = -515.74787131 -515.74825496 -515.74825496 Force two-norm initial, final = 0.497357 9.43758e-11 Force max component initial, final = 0.350763 7.56222e-11 Final line search alpha, max atom move = 1 7.56222e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61326 | 0.61326 | 0.61326 | 0.0 | 85.64 Neigh | 0.023386 | 0.023386 | 0.023386 | 0.0 | 3.27 Comm | 0.019537 | 0.019537 | 0.019537 | 0.0 | 2.73 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.08 Other | | 0.05922 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24903 ave 24903 max 24903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24903 Ave neighs/atom = 214.681 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 : 1438493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438493 -515.79719 -515.79719 -76.780288 473.04754 -492.51112 -210.87728 -515.79719 0 1438500 -515.79747 -515.79747 14.637091 35.201796 14.722413 -6.0129352 -515.79747 0 1438600 -515.79754 -515.79754 6.8028702 -9.8121093 29.586825 0.63389479 -515.79754 0 1438700 -515.79754 -515.79754 -0.27648332 -1.0784735 -0.82692011 1.0759437 -515.79754 0 1438800 -515.79754 -515.79754 -0.035335028 -0.096354341 0.0045419995 -0.014192742 -515.79754 0 1438900 -515.79754 -515.79754 -0.00012445633 0.0044143678 -0.006465501 0.0016777642 -515.79754 0 1439000 -515.79754 -515.79754 -1.1604568e-05 -2.5380027e-05 -3.4638915e-05 2.5205237e-05 -515.79754 0 1439100 -515.79754 -515.79754 1.6057737e-08 1.9105954e-07 2.777176e-08 -1.7065809e-07 -515.79754 0 1439137 -515.79754 -515.79754 -2.1181075e-08 -2.4964595e-08 -1.7827023e-08 -2.0751608e-08 -515.79754 0 Loop time of 0.8256 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.797194462 -515.79754434 -515.79754434 Force two-norm initial, final = 0.569935 3.64945e-11 Force max component initial, final = 0.389011 1.97122e-11 Final line search alpha, max atom move = 1 1.97122e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70243 | 0.70243 | 0.70243 | 0.0 | 85.08 Neigh | 0.033078 | 0.033078 | 0.033078 | 0.0 | 4.01 Comm | 0.022574 | 0.022574 | 0.022574 | 0.0 | 2.73 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.08 Other | | 0.06673 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439137 -515.83393 -515.83393 -47.705225 537.83657 -520.23753 -160.71472 -515.83393 0 1439200 -515.83417 -515.83417 0.60886003 1.119664 0.37944224 0.32747381 -515.83417 0 1439300 -515.83417 -515.83417 -0.0063108635 -1.0896088 0.90552465 0.16515153 -515.83417 0 1439400 -515.83417 -515.83417 -0.00023588064 0.0008749956 0.00045376105 -0.0020363986 -515.83417 0 1439500 -515.83417 -515.83417 9.1156024e-06 -3.3384169e-06 -3.0136505e-06 3.3698875e-05 -515.83417 0 1439578 -515.83417 -515.83417 8.9929556e-07 -4.3271593e-07 2.067111e-06 1.0634916e-06 -515.83417 0 Loop time of 0.577224 on 1 procs for 441 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.833925651 -515.834170806 -515.834170806 Force two-norm initial, final = 0.606979 1.87386e-09 Force max component initial, final = 0.424783 1.63294e-09 Final line search alpha, max atom move = 1 1.63294e-09 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50551 | 0.50551 | 0.50551 | 0.0 | 87.58 Neigh | 0.0060971 | 0.0060971 | 0.0060971 | 0.0 | 1.06 Comm | 0.015255 | 0.015255 | 0.015255 | 0.0 | 2.64 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.08 Other | | 0.0498 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24886 ave 24886 max 24886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24886 Ave neighs/atom = 214.534 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 : 1439578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439578 -515.84878 -515.84878 -10.890306 557.19934 -524.05903 -65.811232 -515.84878 0 1439600 -515.84891 -515.84891 0.29761245 0.58712517 1.0907877 -0.78507553 -515.84891 0 1439700 -515.84891 -515.84891 1.0052841 1.5930734 2.6819417 -1.2591629 -515.84891 0 1439800 -515.84891 -515.84891 1.2654426 1.0501012 1.5285723 1.2176544 -515.84891 0 1439900 -515.84891 -515.84891 0.3261356 -0.43220398 0.48638784 0.92422295 -515.84891 0 1440000 -515.84891 -515.84891 -0.0044943477 0.0089453988 0.009810006 -0.032238448 -515.84891 0 1440100 -515.84891 -515.84891 9.0636e-05 -0.00030604671 0.0015052124 -0.00092725768 -515.84891 0 1440200 -515.84891 -515.84891 1.5183563e-05 -0.00045087183 -0.0001180466 0.00061446911 -515.84891 0 1440227 -515.84891 -515.84891 2.5562951e-05 2.6367896e-05 1.6361777e-05 3.3959179e-05 -515.84891 0 Loop time of 0.850091 on 1 procs for 649 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.848775591 -515.848914216 -515.848914216 Force two-norm initial, final = 0.606744 4.47765e-08 Force max component initial, final = 0.440056 2.68202e-08 Final line search alpha, max atom move = 1 2.68202e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.746 | 0.746 | 0.746 | 0.0 | 87.75 Neigh | 0.0092928 | 0.0092928 | 0.0092928 | 0.0 | 1.09 Comm | 0.022452 | 0.022452 | 0.022452 | 0.0 | 2.64 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.08 Other | | 0.07151 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24914 ave 24914 max 24914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24914 Ave neighs/atom = 214.776 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 : 1440227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440227 -515.8333 -515.8333 30.030717 525.03494 -502.34007 67.397272 -515.8333 0 1440300 -515.83343 -515.83343 -1.6980081 -2.2144647 -1.3415597 -1.538 -515.83343 0 1440400 -515.83343 -515.83343 -1.6627774 -2.0228188 -1.6653317 -1.3001817 -515.83343 0 1440500 -515.83343 -515.83343 -1.0014603 -0.77235277 -1.8404243 -0.39160399 -515.83343 0 1440600 -515.83343 -515.83343 -0.8771152 -2.5677246 -0.6095761 0.54595513 -515.83343 0 1440700 -515.83343 -515.83343 0.037963323 0.11210171 -0.021329969 0.023118227 -515.83343 0 1440800 -515.83343 -515.83343 0.0077708982 0.0067432608 0.008705949 0.0078634847 -515.83343 0 1440900 -515.83343 -515.83343 0.00070160283 0.00097075609 0.00047108583 0.00066296656 -515.83343 0 1441000 -515.83343 -515.83343 7.2204762e-08 3.5050753e-06 3.9313532e-06 -7.2198142e-06 -515.83343 0 1441021 -515.83343 -515.83343 2.3657598e-07 2.743634e-07 2.1681011e-07 2.1855444e-07 -515.83343 0 Loop time of 1.01091 on 1 procs for 794 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.833297347 -515.83343453 -515.83343453 Force two-norm initial, final = 0.57709 6.64981e-10 Force max component initial, final = 0.414649 2.1663e-10 Final line search alpha, max atom move = 1 2.1663e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89235 | 0.89235 | 0.89235 | 0.0 | 88.27 Neigh | 0.0053146 | 0.0053146 | 0.0053146 | 0.0 | 0.53 Comm | 0.026321 | 0.026321 | 0.026321 | 0.0 | 2.60 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.08 Other | | 0.0859 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 1441021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441021 -515.78101 -515.78101 72.268306 443.23759 -455.54793 229.11526 -515.78101 0 1441100 -515.78137 -515.78137 -3.5795459 -4.2744998 -7.9287669 1.4646289 -515.78137 0 1441200 -515.78137 -515.78137 0.019929989 -0.028985545 0.024253037 0.064522476 -515.78137 0 1441300 -515.78137 -515.78137 -0.074679448 -0.18878421 -0.024584498 -0.01066963 -515.78137 0 1441373 -515.78137 -515.78137 0.0030654184 0.0022462899 0.0043756608 0.0025743046 -515.78137 0 Loop time of 0.45902 on 1 procs for 352 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.781008489 -515.781368914 -515.781368914 Force two-norm initial, final = 0.539749 4.55072e-06 Force max component initial, final = 0.359779 3.45677e-06 Final line search alpha, max atom move = 1 3.45677e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39735 | 0.39735 | 0.39735 | 0.0 | 86.57 Neigh | 0.011038 | 0.011038 | 0.011038 | 0.0 | 2.40 Comm | 0.012338 | 0.012338 | 0.012338 | 0.0 | 2.69 Output | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.01 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.08 Other | | 0.03786 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24917 ave 24917 max 24917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24917 Ave neighs/atom = 214.802 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 : 1441373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441373 -515.68838 -515.68838 114.52044 322.18932 -386.49215 407.86414 -515.68838 0 1441400 -515.68922 -515.68922 -16.617623 -26.14487 8.9364911 -32.644489 -515.68922 0 1441500 -515.68929 -515.68929 -0.66041701 -0.93851436 -2.1459027 1.103166 -515.68929 0 1441600 -515.68929 -515.68929 -0.73230988 -1.8761635 0.049189046 -0.36995523 -515.68929 0 1441700 -515.68929 -515.68929 -0.11312725 0.036889504 -0.25243294 -0.12383833 -515.68929 0 1441800 -515.68929 -515.68929 -0.0026794023 -0.0045667602 0.0045283618 -0.0079998084 -515.68929 0 1441900 -515.68929 -515.68929 2.6980514e-07 -2.4716641e-05 1.0373909e-06 2.4488665e-05 -515.68929 0 1442000 -515.68929 -515.68929 8.9350127e-09 -2.0418677e-07 9.9833952e-08 1.3115785e-07 -515.68929 0 1442044 -515.68929 -515.68929 6.9420111e-10 3.7880095e-09 1.0671493e-08 -1.2376899e-08 -515.68929 0 Loop time of 0.893018 on 1 procs for 671 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 = -515.688379065 -515.68929019 -515.68929019 Force two-norm initial, final = 0.530166 1.768e-11 Force max component initial, final = 0.32214 9.77492e-12 Final line search alpha, max atom move = 1 9.77492e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76366 | 0.76366 | 0.76366 | 0.0 | 85.51 Neigh | 0.029611 | 0.029611 | 0.029611 | 0.0 | 3.32 Comm | 0.024614 | 0.024614 | 0.024614 | 0.0 | 2.76 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.08 Other | | 0.07421 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24910 ave 24910 max 24910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24910 Ave neighs/atom = 214.741 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442044 -515.55553 -515.55553 157.24661 179.54287 -300.20356 592.40053 -515.55553 0 1442100 -515.55731 -515.55731 21.130353 45.751862 39.486439 -21.847243 -515.55731 0 1442200 -515.55737 -515.55737 0.68627216 -0.83251818 0.76130367 2.130031 -515.55737 0 1442300 -515.55737 -515.55737 -0.055705579 0.047636664 -0.10519726 -0.10955614 -515.55737 0 1442400 -515.55737 -515.55737 -0.0020833742 -0.006151697 -0.012025189 0.011926764 -515.55737 0 1442500 -515.55737 -515.55737 -0.00046928617 -0.0020702097 0.0013280188 -0.00066566767 -515.55737 0 1442600 -515.55737 -515.55737 -1.6630955e-05 -0.00023333287 0.00011950495 6.3935057e-05 -515.55737 0 1442700 -515.55737 -515.55737 -1.4290112e-05 -1.5667815e-05 -1.5476371e-05 -1.1726149e-05 -515.55737 0 1442800 -515.55737 -515.55737 2.1082967e-08 3.1987312e-08 1.3534628e-08 1.7726962e-08 -515.55737 0 1442826 -515.55737 -515.55737 8.1851507e-09 -4.5171495e-08 7.0669667e-08 -9.4271956e-10 -515.55737 0 Loop time of 1.02315 on 1 procs for 782 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.55552524 -515.557374581 -515.557374581 Force two-norm initial, final = 0.578647 7.06161e-11 Force max component initial, final = 0.467942 5.58375e-11 Final line search alpha, max atom move = 1 5.58375e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88336 | 0.88336 | 0.88336 | 0.0 | 86.34 Neigh | 0.026189 | 0.026189 | 0.026189 | 0.0 | 2.56 Comm | 0.027691 | 0.027691 | 0.027691 | 0.0 | 2.71 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.08 Other | | 0.08491 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24901 ave 24901 max 24901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24901 Ave neighs/atom = 214.664 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 : 1442826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442826 -515.3865 -515.3865 202.80674 37.882733 -203.35427 773.89175 -515.3865 0 1442900 -515.38964 -515.38964 -26.656485 -37.820011 -8.8065495 -33.342895 -515.38964 0 1443000 -515.38968 -515.38968 -2.1359567 4.4704581 -3.1406081 -7.7377201 -515.38968 0 1443100 -515.38968 -515.38968 4.3702488 4.9556013 6.0691676 2.0859773 -515.38968 0 1443200 -515.38968 -515.38968 -0.70890483 0.91024318 -2.9740917 -0.062865965 -515.38968 0 1443300 -515.38968 -515.38968 -0.36777487 0.08989148 -0.77543979 -0.41777631 -515.38968 0 1443400 -515.38968 -515.38968 -0.014829488 -0.0073504545 -0.027504089 -0.0096339219 -515.38968 0 1443500 -515.38968 -515.38968 -0.0019117788 -0.00070509194 -0.0042462331 -0.00078401146 -515.38968 0 1443600 -515.38968 -515.38968 -5.2396395e-06 -5.6860112e-06 -4.3367679e-06 -5.6961393e-06 -515.38968 0 1443700 -515.38968 -515.38968 4.9841507e-08 1.0489915e-08 8.5810594e-08 5.3224012e-08 -515.38968 0 1443719 -515.38968 -515.38968 3.0048609e-09 4.5633587e-09 1.7638354e-09 2.6873886e-09 -515.38968 0 Loop time of 1.19704 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.386498981 -515.389678785 -515.389678785 Force two-norm initial, final = 0.682863 5.60898e-12 Force max component initial, final = 0.611402 3.60632e-12 Final line search alpha, max atom move = 1 3.60632e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0204 | 1.0204 | 1.0204 | 0.0 | 85.24 Neigh | 0.044694 | 0.044694 | 0.044694 | 0.0 | 3.73 Comm | 0.032666 | 0.032666 | 0.032666 | 0.0 | 2.73 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.08 Other | | 0.09817 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24873 ave 24873 max 24873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24873 Ave neighs/atom = 214.422 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443719 -515.18915 -515.18915 255.54659 -78.057039 -103.66539 948.36218 -515.18915 0 1443800 -515.194 -515.194 -1.5916366 -5.0800785 -3.83867 4.1438387 -515.194 0 1443900 -515.19402 -515.19402 1.6179482 2.9218428 -1.9470809 3.8790827 -515.19402 0 1444000 -515.19402 -515.19402 0.42831997 2.5473563 -0.59515583 -0.66724052 -515.19402 0 1444100 -515.19402 -515.19402 -0.81075873 0.17209227 -2.1646349 -0.43973361 -515.19402 0 1444200 -515.19402 -515.19402 0.036125641 0.086077584 0.064954564 -0.042655224 -515.19402 0 1444300 -515.19402 -515.19402 -0.070622469 -0.088693062 0.028060975 -0.15123532 -515.19402 0 1444376 -515.19402 -515.19402 -0.00096190023 0.015599953 -0.018714205 0.00022855116 -515.19402 0 Loop time of 0.886496 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 = -515.189153492 -515.19401794 -515.19401794 Force two-norm initial, final = 0.816926 1.94996e-05 Force max component initial, final = 0.749412 1.47923e-05 Final line search alpha, max atom move = 1 1.47923e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75003 | 0.75003 | 0.75003 | 0.0 | 84.61 Neigh | 0.038808 | 0.038808 | 0.038808 | 0.0 | 4.38 Comm | 0.02443 | 0.02443 | 0.02443 | 0.0 | 2.76 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.08 Other | | 0.07242 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24839 ave 24839 max 24839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24839 Ave neighs/atom = 214.129 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444376 -514.97468 -514.97468 318.97987 -146.36043 -10.739832 1114.0399 -514.97468 0 1444400 -514.98083 -514.98083 -50.499639 -19.545142 -157.95423 26.000452 -514.98083 0 1444500 -514.9815 -514.9815 -4.7937949 -11.720365 2.3795478 -5.0405674 -514.9815 0 1444600 -514.9815 -514.9815 -1.2328305 0.38801572 7.6929472 -11.779454 -514.9815 0 1444700 -514.9815 -514.9815 0.56659538 0.91114038 0.12776976 0.660876 -514.9815 0 1444793 -514.9815 -514.9815 0.015085637 0.08099087 -0.051232168 0.015498209 -514.9815 0 Loop time of 0.564995 on 1 procs for 417 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.974678929 -514.981503592 -514.981503592 Force two-norm initial, final = 0.95523 7.78937e-05 Force max component initial, final = 0.880612 6.40607e-05 Final line search alpha, max atom move = 1 6.40607e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44965 | 0.44965 | 0.44965 | 0.0 | 79.58 Neigh | 0.05536 | 0.05536 | 0.05536 | 0.0 | 9.80 Comm | 0.017038 | 0.017038 | 0.017038 | 0.0 | 3.02 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.01 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.07 Other | | 0.04246 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24791 ave 24791 max 24791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24791 Ave neighs/atom = 213.716 Neighbor list builds = 97 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444793 -514.7567 -514.7567 389.32738 -155.55019 66.751661 1256.7807 -514.7567 0 1444800 -514.76211 -514.76211 -52.522128 -225.07667 -196.93537 264.44565 -514.76211 0 1444900 -514.76551 -514.76551 -2.1231466 3.1133868 4.6539228 -14.136749 -514.76551 0 1445000 -514.76554 -514.76554 -0.28446558 -0.4502987 0.27825479 -0.68135285 -514.76554 0 1445100 -514.76554 -514.76554 0.028924022 0.10449029 -0.018988154 0.0012699255 -514.76554 0 1445200 -514.76554 -514.76554 0.01115255 -0.036906013 0.029352581 0.041011083 -514.76554 0 1445300 -514.76554 -514.76554 -0.0068895489 -0.017568707 -0.040593558 0.037493619 -514.76554 0 1445365 -514.76554 -514.76554 0.0043970443 0.011475277 -0.049086332 0.050802189 -514.76554 0 Loop time of 0.806392 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 = -514.756696581 -514.765537789 -514.765537789 Force two-norm initial, final = 1.07276 5.76321e-05 Force max component initial, final = 0.993873 4.01733e-05 Final line search alpha, max atom move = 1 4.01733e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66985 | 0.66985 | 0.66985 | 0.0 | 83.07 Neigh | 0.046871 | 0.046871 | 0.046871 | 0.0 | 5.81 Comm | 0.023146 | 0.023146 | 0.023146 | 0.0 | 2.87 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.07 Other | | 0.06579 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24780 ave 24780 max 24780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24780 Ave neighs/atom = 213.621 Neighbor list builds = 77 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445365 -514.54945 -514.54945 452.76454 -111.0932 123.18626 1346.2006 -514.54945 0 1445400 -514.55865 -514.55865 62.241842 15.97949 177.49879 -6.7527532 -514.55865 0 1445500 -514.5599 -514.5599 -9.8931476 -3.5867213 13.955249 -40.04797 -514.5599 0 1445600 -514.55992 -514.55992 1.9581536 5.4672951 2.6738981 -2.2667323 -514.55992 0 1445700 -514.55992 -514.55992 -0.25469245 -0.086770968 -0.59941537 -0.077891009 -514.55992 0 1445800 -514.55992 -514.55992 0.015362992 0.016594465 0.010454491 0.01904002 -514.55992 0 1445900 -514.55992 -514.55992 0.00098987403 0.0010105801 0.00055437509 0.0014046669 -514.55992 0 1445937 -514.55992 -514.55992 -2.3232602e-05 -0.00010305183 1.6875917e-05 1.6478107e-05 -514.55992 0 Loop time of 0.810937 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 = -514.549447507 -514.559916191 -514.559916191 Force two-norm initial, final = 1.14281 8.43172e-08 Force max component initial, final = 1.0652 8.16121e-08 Final line search alpha, max atom move = 1 8.16121e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65406 | 0.65406 | 0.65406 | 0.0 | 80.65 Neigh | 0.067613 | 0.067613 | 0.067613 | 0.0 | 8.34 Comm | 0.02405 | 0.02405 | 0.02405 | 0.0 | 2.97 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.07 Other | | 0.06446 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24780 ave 24780 max 24780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24780 Ave neighs/atom = 213.621 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445937 -514.36533 -514.36533 497.21507 -26.719005 157.08721 1361.277 -514.36533 0 1446000 -514.3762 -514.3762 -4.5717949 -22.941669 82.458192 -73.231908 -514.3762 0 1446100 -514.37657 -514.37657 2.5746522 4.530641 14.205434 -11.012118 -514.37657 0 1446200 -514.37657 -514.37657 4.303394 6.8738564 3.6139116 2.422414 -514.37657 0 1446300 -514.37657 -514.37657 -1.8654514 -3.5146549 -1.4528944 -0.62880508 -514.37657 0 1446400 -514.37657 -514.37657 -0.014030991 -0.12153974 -0.11768631 0.19713308 -514.37657 0 1446500 -514.37657 -514.37657 0.00010514639 -0.0060924405 -0.0056487561 0.012056636 -514.37657 0 1446600 -514.37657 -514.37657 -1.6796626e-05 -5.5813562e-05 -4.3017979e-05 4.8441664e-05 -514.37657 0 1446697 -514.37657 -514.37657 8.9369314e-08 -1.0973457e-06 8.7329369e-08 1.2781243e-06 -514.37657 0 Loop time of 1.02055 on 1 procs for 760 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.365327629 -514.376573216 -514.376573216 Force two-norm initial, final = 1.15122 1.50416e-09 Force max component initial, final = 1.0779 1.01213e-09 Final line search alpha, max atom move = 1 1.01213e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.842 | 0.842 | 0.842 | 0.0 | 82.50 Neigh | 0.066348 | 0.066348 | 0.066348 | 0.0 | 6.50 Comm | 0.029146 | 0.029146 | 0.029146 | 0.0 | 2.86 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.07 Other | | 0.08216 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24744 ave 24744 max 24744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24744 Ave neighs/atom = 213.31 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446697 -514.21301 -514.21301 518.94138 83.153289 172.55908 1301.1118 -514.21301 0 1446700 -514.21456 -514.21456 1262.9918 798.28022 522.47511 2468.2201 -514.21456 0 1446800 -514.22384 -514.22384 35.11516 0.36068554 34.447455 70.53734 -514.22384 0 1446900 -514.22394 -514.22394 1.2025911 -3.9133491 7.9904 -0.46927774 -514.22394 0 1447000 -514.22395 -514.22395 -0.22375307 -0.051639831 1.0588224 -1.6784418 -514.22395 0 1447100 -514.22395 -514.22395 -0.016475597 0.076710524 -0.21389941 0.087762096 -514.22395 0 1447200 -514.22395 -514.22395 -0.0016457035 -0.00056945535 -0.0073006475 0.0029329925 -514.22395 0 1447300 -514.22395 -514.22395 0.0019858746 -0.014255506 0.037214777 -0.017001647 -514.22395 0 1447394 -514.22395 -514.22395 -0.0061430321 -0.0041749701 -0.0077789145 -0.0064752116 -514.22395 0 Loop time of 1.01039 on 1 procs for 697 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 = -514.213013159 -514.223948083 -514.223948083 Force two-norm initial, final = 1.10136 8.9672e-06 Force max component initial, final = 1.03112 6.16958e-06 Final line search alpha, max atom move = 1 6.16958e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8097 | 0.8097 | 0.8097 | 0.0 | 80.14 Neigh | 0.089096 | 0.089096 | 0.089096 | 0.0 | 8.82 Comm | 0.030329 | 0.030329 | 0.030329 | 0.0 | 3.00 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.07 Other | | 0.08038 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24728 ave 24728 max 24728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24728 Ave neighs/atom = 213.172 Neighbor list builds = 143 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447394 -514.09663 -514.09663 510.68042 191.19464 170.99133 1169.8553 -514.09663 0 1447400 -514.10111 -514.10111 22.25208 55.43086 55.559373 -44.233993 -514.10111 0 1447500 -514.10603 -514.10603 10.18693 -57.969326 32.928763 55.601354 -514.10603 0 1447600 -514.10608 -514.10608 2.2493694 -3.7888809 17.861898 -7.3249086 -514.10608 0 1447700 -514.10609 -514.10609 -2.6368775 -2.596409 -1.5798844 -3.734339 -514.10609 0 1447800 -514.10609 -514.10609 -0.017547528 0.024306853 -0.13971975 0.062770309 -514.10609 0 1447900 -514.10609 -514.10609 -0.00016228363 -0.0021051773 0.00035263593 0.0012656905 -514.10609 0 1448000 -514.10609 -514.10609 -6.1032786e-06 -1.3076913e-05 1.6783574e-05 -2.2016496e-05 -514.10609 0 1448100 -514.10609 -514.10609 -2.2108204e-07 -2.2205087e-07 -2.2224964e-07 -2.1894561e-07 -514.10609 0 1448148 -514.10609 -514.10609 -3.4772454e-08 -3.6193875e-08 -2.3872772e-08 -4.4250714e-08 -514.10609 0 Loop time of 1.02061 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.096633252 -514.106089161 -514.106089161 Force two-norm initial, final = 0.999484 6.19589e-11 Force max component initial, final = 0.927967 3.51069e-11 Final line search alpha, max atom move = 1 3.51069e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8456 | 0.8456 | 0.8456 | 0.0 | 82.85 Neigh | 0.062617 | 0.062617 | 0.062617 | 0.0 | 6.14 Comm | 0.029346 | 0.029346 | 0.029346 | 0.0 | 2.88 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.08 Other | | 0.0821 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24728 ave 24728 max 24728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24728 Ave neighs/atom = 213.172 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448148 -514.01546 -514.01546 465.24012 267.75475 152.51884 975.44678 -514.01546 0 1448200 -514.02196 -514.02196 -28.453861 -34.033055 -29.201256 -22.127272 -514.02196 0 1448300 -514.02247 -514.02247 -9.713699 -8.832384 -9.5493844 -10.759328 -514.02247 0 1448400 -514.02248 -514.02248 2.596738 3.1422593 3.3218241 1.3261308 -514.02248 0 1448500 -514.02248 -514.02248 1.1517049 0.79283513 0.83642333 1.8258561 -514.02248 0 1448600 -514.02248 -514.02248 0.17632059 0.28838033 0.19733446 0.043246972 -514.02248 0 1448700 -514.02248 -514.02248 0.017600048 0.0023236791 0.031563915 0.018912549 -514.02248 0 1448800 -514.02248 -514.02248 0.00853491 0.011778654 0.015231266 -0.0014051905 -514.02248 0 1448900 -514.02248 -514.02248 0.00035295129 0.00015909469 0.00027477477 0.0006249844 -514.02248 0 1449000 -514.02248 -514.02248 3.3666706e-08 1.741014e-08 4.5818154e-08 3.7771822e-08 -514.02248 0 1449067 -514.02248 -514.02248 -5.7484625e-08 -3.5692179e-08 -1.2257913e-07 -1.4182564e-08 -514.02248 0 Loop time of 1.24761 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 = -514.015462043 -514.022477047 -514.022477047 Force two-norm initial, final = 0.850322 1.0255e-10 Force max component initial, final = 0.774494 9.74063e-11 Final line search alpha, max atom move = 1 9.74063e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0527 | 1.0527 | 1.0527 | 0.0 | 84.38 Neigh | 0.054637 | 0.054637 | 0.054637 | 0.0 | 4.38 Comm | 0.034801 | 0.034801 | 0.034801 | 0.0 | 2.79 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.08 Other | | 0.1043 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24722 ave 24722 max 24722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24722 Ave neighs/atom = 213.121 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449067 -513.96489 -513.96489 375.48367 277.98761 117.57068 730.89273 -513.96489 0 1449100 -513.96815 -513.96815 -22.228172 -44.656815 73.819615 -95.847316 -513.96815 0 1449200 -513.96903 -513.96903 -7.1626295 1.3477622 -6.9976312 -15.83802 -513.96903 0 1449300 -513.96904 -513.96904 -6.0758775 -5.2290857 -4.15617 -8.8423767 -513.96904 0 1449400 -513.96904 -513.96904 -3.6241974 -2.4233952 -3.8660127 -4.5831842 -513.96904 0 1449500 -513.96905 -513.96905 -0.73792409 -0.42133714 -0.99956364 -0.79287149 -513.96905 0 1449600 -513.96905 -513.96905 -0.12139406 -0.30336795 0.058128764 -0.11894299 -513.96905 0 1449700 -513.96905 -513.96905 -0.013124395 0.016839717 0.003399751 -0.059612654 -513.96905 0 1449800 -513.96905 -513.96905 -0.00031674739 -0.00036183308 -0.00031061625 -0.00027779285 -513.96905 0 1449900 -513.96905 -513.96905 -1.4185304e-06 1.0141763e-06 -3.2223341e-06 -2.0474335e-06 -513.96905 0 1450000 -513.96905 -513.96905 3.3726206e-08 3.38783e-08 2.9493246e-08 3.7807073e-08 -513.96905 0 1450032 -513.96905 -513.96905 -1.0122963e-09 5.55873e-08 3.2039973e-08 -9.0664162e-08 -513.96905 0 Loop time of 1.2533 on 1 procs for 965 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.964887999 -513.969051504 -513.969051504 Force two-norm initial, final = 0.654719 8.85333e-11 Force max component initial, final = 0.580835 7.20604e-11 Final line search alpha, max atom move = 1 7.20604e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0677 | 1.0677 | 1.0677 | 0.0 | 85.19 Neigh | 0.045793 | 0.045793 | 0.045793 | 0.0 | 3.65 Comm | 0.034652 | 0.034652 | 0.034652 | 0.0 | 2.76 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.02 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.08 Other | | 0.1039 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24698 ave 24698 max 24698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24698 Ave neighs/atom = 212.914 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450032 -513.93859 -513.93859 242.5952 209.05027 69.549311 449.186 -513.93859 0 1450100 -513.9402 -513.9402 -110.75729 -163.6788 -63.324809 -105.26826 -513.9402 0 1450200 -513.94025 -513.94025 5.3672049 3.9904145 4.9688736 7.1423267 -513.94025 0 1450300 -513.94025 -513.94025 -1.506354 -2.044876 -1.49644 -0.97774602 -513.94025 0 1450400 -513.94025 -513.94025 -0.84491666 1.9465758 -2.0994376 -2.3818882 -513.94025 0 1450500 -513.94025 -513.94025 -0.13798782 -0.097525687 0.034142413 -0.35058018 -513.94025 0 1450600 -513.94025 -513.94025 -0.011819357 -0.011907737 -0.0072074915 -0.016342844 -513.94025 0 1450700 -513.94025 -513.94025 -0.00083928293 -0.0018458176 -0.00064551194 -2.6519213e-05 -513.94025 0 1450743 -513.94025 -513.94025 0.00093650197 0.00086187907 0.00085205102 0.0010955758 -513.94025 0 Loop time of 0.941602 on 1 procs for 711 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 = -513.938593311 -513.940249603 -513.940249603 Force two-norm initial, final = 0.413137 1.30656e-06 Force max component initial, final = 0.357221 8.71351e-07 Final line search alpha, max atom move = 1 8.71351e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8037 | 0.8037 | 0.8037 | 0.0 | 85.35 Neigh | 0.032054 | 0.032054 | 0.032054 | 0.0 | 3.40 Comm | 0.02602 | 0.02602 | 0.02602 | 0.0 | 2.76 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.08 Other | | 0.07888 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24677 ave 24677 max 24677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24677 Ave neighs/atom = 212.733 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450743 -513.93132 -513.93132 81.542124 83.086684 14.280898 147.25879 -513.93132 0 1450800 -513.93152 -513.93152 0.52217383 -12.688987 -10.054102 24.30961 -513.93152 0 1450900 -513.93154 -513.93154 -1.1908417 -0.091864322 -1.1752908 -2.30537 -513.93154 0 1451000 -513.93155 -513.93155 0.088639162 -0.82927232 1.2642428 -0.16905295 -513.93155 0 1451100 -513.93155 -513.93155 -0.10478301 0.21266097 -0.61850844 0.091498426 -513.93155 0 1451200 -513.93155 -513.93155 0.2962857 -0.11980476 -0.081309582 1.0899714 -513.93155 0 1451300 -513.93155 -513.93155 -0.056201769 -0.042991044 -0.035224675 -0.090389588 -513.93155 0 1451400 -513.93155 -513.93155 -0.041482745 -0.046719699 -0.036530213 -0.041198322 -513.93155 0 1451500 -513.93155 -513.93155 -0.0024961537 -0.0070728518 -0.0088474496 0.0084318404 -513.93155 0 1451600 -513.93155 -513.93155 -3.336451e-07 1.4422669e-06 -9.6605987e-07 -1.4771423e-06 -513.93155 0 1451700 -513.93155 -513.93155 -8.3426182e-09 -1.014968e-08 -7.0750104e-09 -7.8031642e-09 -513.93155 0 1451749 -513.93155 -513.93155 4.8833338e-09 -3.8995215e-09 1.2400057e-08 6.1494656e-09 -513.93155 0 Loop time of 1.273 on 1 procs for 1006 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.931317155 -513.93154636 -513.93154636 Force two-norm initial, final = 0.14095 1.36557e-11 Force max component initial, final = 0.117164 9.86743e-12 Final line search alpha, max atom move = 1 9.86743e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1025 | 1.1025 | 1.1025 | 0.0 | 86.61 Neigh | 0.027917 | 0.027917 | 0.027917 | 0.0 | 2.19 Comm | 0.034384 | 0.034384 | 0.034384 | 0.0 | 2.70 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.08 Other | | 0.1069 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24665 ave 24665 max 24665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24665 Ave neighs/atom = 212.629 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451749 -513.941 -513.941 -88.756995 -64.751388 -42.977551 -158.54205 -513.941 0 1451800 -513.94121 -513.94121 30.691051 17.01887 32.465733 42.588551 -513.94121 0 1451900 -513.94125 -513.94125 -4.471354 -9.4651702 -4.4610475 0.51215554 -513.94125 0 1452000 -513.94126 -513.94126 3.1200093 2.1864774 5.8416601 1.3318906 -513.94126 0 1452100 -513.94126 -513.94126 0.34277097 0.36980412 0.27015155 0.38835725 -513.94126 0 1452200 -513.94126 -513.94126 -0.11728524 0.18372719 -0.12084898 -0.41473394 -513.94126 0 1452300 -513.94126 -513.94126 -0.0096005721 -0.034508818 0.23472437 -0.22901726 -513.94126 0 1452400 -513.94126 -513.94126 0.0013407648 0.022801234 -0.010695729 -0.0080832103 -513.94126 0 1452500 -513.94126 -513.94126 -0.0321608 -0.012260205 -0.0090198661 -0.07520233 -513.94126 0 1452600 -513.94126 -513.94126 0.00012329174 0.00017406424 0.00010851585 8.7295133e-05 -513.94126 0 1452670 -513.94126 -513.94126 -6.1277382e-07 -7.6078392e-07 -5.5708588e-07 -5.2045168e-07 -513.94126 0 Loop time of 1.2293 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 = -513.940999209 -513.941261605 -513.941261605 Force two-norm initial, final = 0.146916 1.14569e-09 Force max component initial, final = 0.126161 6.05309e-10 Final line search alpha, max atom move = 1 6.05309e-10 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0413 | 1.0413 | 1.0413 | 0.0 | 84.71 Neigh | 0.049698 | 0.049698 | 0.049698 | 0.0 | 4.04 Comm | 0.034293 | 0.034293 | 0.034293 | 0.0 | 2.79 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.08 Other | | 0.1028 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24677 ave 24677 max 24677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24677 Ave neighs/atom = 212.733 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452670 -513.96941 -513.96941 -250.66926 -197.31399 -98.296882 -456.39692 -513.96941 0 1452700 -513.97077 -513.97077 -26.250956 -3.9078167 55.07304 -129.91809 -513.97077 0 1452800 -513.97116 -513.97116 -7.3280764 -15.241707 5.6009841 -12.343506 -513.97116 0 1452900 -513.97116 -513.97116 0.13746679 0.7353264 -0.17926193 -0.1436641 -513.97116 0 1453000 -513.97116 -513.97116 -0.0013765179 -0.073110749 0.063619277 0.0053619184 -513.97116 0 1453100 -513.97116 -513.97116 -0.00089680319 -0.016449071 0.0001883222 0.013570339 -513.97116 0 1453200 -513.97116 -513.97116 -0.00027686592 -0.00018586047 -0.00040271563 -0.00024202165 -513.97116 0 1453225 -513.97116 -513.97116 0.00040665301 -0.00066574545 -0.0028318434 0.0047175479 -513.97116 0 Loop time of 0.738241 on 1 procs for 555 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 = -513.969411074 -513.971164385 -513.971164385 Force two-norm initial, final = 0.418336 4.42036e-06 Force max component initial, final = 0.363119 3.75303e-06 Final line search alpha, max atom move = 1 3.75303e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61747 | 0.61747 | 0.61747 | 0.0 | 83.64 Neigh | 0.038312 | 0.038312 | 0.038312 | 0.0 | 5.19 Comm | 0.021219 | 0.021219 | 0.021219 | 0.0 | 2.87 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.08 Other | | 0.06056 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24697 ave 24697 max 24697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24697 Ave neighs/atom = 212.905 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453225 -514.02153 -514.02153 -387.44171 -279.85949 -147.63124 -734.8344 -514.02153 0 1453300 -514.02559 -514.02559 -22.073291 -68.920934 -45.978512 48.679572 -514.02559 0 1453400 -514.02587 -514.02587 -4.1899793 -4.6370057 17.03498 -24.967912 -514.02587 0 1453500 -514.02587 -514.02587 0.61696976 -0.31491992 2.2491658 -0.083336565 -514.02587 0 1453600 -514.02588 -514.02588 0.032122173 -0.57174528 0.16357433 0.50453747 -514.02588 0 1453681 -514.02588 -514.02588 0.00023487327 0.0036189904 0.0025334989 -0.0054478695 -514.02588 0 Loop time of 0.702129 on 1 procs for 456 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.02153277 -514.025876832 -514.025876832 Force two-norm initial, final = 0.661143 1.48723e-05 Force max component initial, final = 0.584371 4.33175e-06 Final line search alpha, max atom move = 1 4.33175e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52878 | 0.52878 | 0.52878 | 0.0 | 75.31 Neigh | 0.095852 | 0.095852 | 0.095852 | 0.0 | 13.65 Comm | 0.022832 | 0.022832 | 0.022832 | 0.0 | 3.25 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.07 Other | | 0.05408 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24709 ave 24709 max 24709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24709 Ave neighs/atom = 213.009 Neighbor list builds = 158 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453681 -514.10377 -514.10377 -489.63211 -295.06128 -185.90309 -987.93195 -514.10377 0 1453700 -514.10938 -514.10938 -29.167836 -10.578927 -87.717989 10.793408 -514.10938 0 1453800 -514.11115 -514.11115 -4.9704285 45.849326 -14.691107 -46.069504 -514.11115 0 1453900 -514.11119 -514.11119 -2.2643242 -7.5147933 -8.6691917 9.3910124 -514.11119 0 1454000 -514.11119 -514.11119 3.1275213 6.9284504 -2.1157822 4.5698956 -514.11119 0 1454100 -514.1112 -514.1112 -0.32009477 -0.48794565 -0.31802171 -0.15431696 -514.1112 0 1454200 -514.1112 -514.1112 -0.0075936251 -0.0071584817 -0.02365197 0.0080295762 -514.1112 0 1454300 -514.1112 -514.1112 -0.0063747683 0.00046020835 -0.028152258 0.0085677446 -514.1112 0 1454400 -514.1112 -514.1112 -5.1381592e-06 8.2519537e-05 -6.7774758e-06 -9.1156539e-05 -514.1112 0 1454500 -514.1112 -514.1112 4.8910017e-06 4.7419342e-06 5.4784584e-06 4.4526124e-06 -514.1112 0 1454554 -514.1112 -514.1112 1.834039e-08 1.4477171e-08 7.3137177e-08 -3.2593179e-08 -514.1112 0 Loop time of 1.16175 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.103774359 -514.111195722 -514.111195722 Force two-norm initial, final = 0.867824 6.55556e-11 Force max component initial, final = 0.785069 5.8071e-11 Final line search alpha, max atom move = 1 5.8071e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96582 | 0.96582 | 0.96582 | 0.0 | 83.13 Neigh | 0.064949 | 0.064949 | 0.064949 | 0.0 | 5.59 Comm | 0.033678 | 0.033678 | 0.033678 | 0.0 | 2.90 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.08 Other | | 0.0962 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24735 ave 24735 max 24735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24735 Ave neighs/atom = 213.233 Neighbor list builds = 115 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454554 -514.22161 -514.22161 -561.0099 -253.58322 -207.9087 -1221.5378 -514.22161 0 1454600 -514.23083 -514.23083 224.10484 210.77456 295.7291 165.81086 -514.23083 0 1454700 -514.23201 -514.23201 0.94944353 -4.4232195 -2.7642562 10.035806 -514.23201 0 1454800 -514.23202 -514.23202 -2.8511332 -3.9129306 -0.4915454 -4.1489236 -514.23202 0 1454900 -514.23202 -514.23202 -0.028148669 0.82375926 -0.091504256 -0.81670101 -514.23202 0 1455000 -514.23202 -514.23202 0.0096438331 -0.0099225496 0.026841115 0.012012934 -514.23202 0 1455060 -514.23202 -514.23202 0.014814081 0.00641322 0.019995057 0.018033967 -514.23202 0 Loop time of 0.677503 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 = -514.22161132 -514.232016985 -514.232016985 Force two-norm initial, final = 1.04938 2.20281e-05 Force max component initial, final = 0.969823 1.58607e-05 Final line search alpha, max atom move = 1 1.58607e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54701 | 0.54701 | 0.54701 | 0.0 | 80.74 Neigh | 0.055317 | 0.055317 | 0.055317 | 0.0 | 8.16 Comm | 0.020487 | 0.020487 | 0.020487 | 0.0 | 3.02 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.07 Other | | 0.05406 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24763 ave 24763 max 24763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24763 Ave neighs/atom = 213.474 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455060 -514.37779 -514.37779 -602.65334 -174.94798 -212.07492 -1420.9371 -514.37779 0 1455100 -514.38917 -514.38917 -88.793582 -125.50092 -195.79609 54.916272 -514.38917 0 1455200 -514.39037 -514.39037 3.4803939 10.012186 -2.7696876 3.1986836 -514.39037 0 1455300 -514.39038 -514.39038 0.48430649 -2.1364111 2.4067779 1.1825527 -514.39038 0 1455400 -514.39038 -514.39038 1.3857665 0.14646656 2.8487601 1.162073 -514.39038 0 1455500 -514.39038 -514.39038 0.013953491 0.032945185 -0.011192251 0.020107538 -514.39038 0 1455600 -514.39038 -514.39038 0.00034760889 0.00044798922 -0.0001164172 0.00071125464 -514.39038 0 1455700 -514.39038 -514.39038 8.191074e-07 1.29647e-05 -2.0619999e-06 -8.4453782e-06 -514.39038 0 1455800 -514.39038 -514.39038 6.2834846e-08 3.6942979e-08 1.0229063e-07 4.9270923e-08 -514.39038 0 1455854 -514.39038 -514.39038 -1.5991341e-08 -1.8303614e-08 -1.5700266e-08 -1.3970143e-08 -514.39038 0 Loop time of 1.00194 on 1 procs for 794 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.377789358 -514.390377749 -514.390377749 Force two-norm initial, final = 1.20154 2.84785e-11 Force max component initial, final = 1.127 1.45025e-11 Final line search alpha, max atom move = 1 1.45025e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84671 | 0.84671 | 0.84671 | 0.0 | 84.51 Neigh | 0.041162 | 0.041162 | 0.041162 | 0.0 | 4.11 Comm | 0.028406 | 0.028406 | 0.028406 | 0.0 | 2.84 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.08 Other | | 0.08465 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24775 ave 24775 max 24775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24775 Ave neighs/atom = 213.578 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455854 -514.57026 -514.57026 -607.84925 -75.075981 -195.88986 -1552.5819 -514.57026 0 1455900 -514.58176 -514.58176 5.8369531 39.2947 -40.013195 18.229354 -514.58176 0 1456000 -514.58356 -514.58356 10.65739 8.1270457 9.3758599 14.469263 -514.58356 0 1456100 -514.58358 -514.58358 6.5380858 15.278228 4.2324096 0.10361962 -514.58358 0 1456200 -514.58359 -514.58359 -0.11373996 -0.1651694 -0.35127784 0.17522735 -514.58359 0 1456300 -514.58359 -514.58359 -0.21861544 -0.20479571 -0.17150944 -0.27954118 -514.58359 0 1456400 -514.58359 -514.58359 -0.00079261982 -0.0014895614 -0.00083295653 -5.5341504e-05 -514.58359 0 1456500 -514.58359 -514.58359 -0.00016567982 -0.00035761702 -0.00014734803 7.9255995e-06 -514.58359 0 1456600 -514.58359 -514.58359 -6.2386793e-06 -3.8873296e-06 -9.1229316e-06 -5.7057765e-06 -514.58359 0 1456670 -514.58359 -514.58359 9.7482419e-08 1.1150185e-07 9.9760427e-08 8.1184982e-08 -514.58359 0 Loop time of 1.11163 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.570261801 -514.583586805 -514.583586805 Force two-norm initial, final = 1.30106 1.69025e-10 Force max component initial, final = 1.23017 8.8258e-11 Final line search alpha, max atom move = 1 8.8258e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90861 | 0.90861 | 0.90861 | 0.0 | 81.74 Neigh | 0.078129 | 0.078129 | 0.078129 | 0.0 | 7.03 Comm | 0.032988 | 0.032988 | 0.032988 | 0.0 | 2.97 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.08 Other | | 0.09087 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776 ave 4776 max 4776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 Neighbor list builds = 127 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456670 -514.79107 -514.79107 -578.04722 19.646128 -158.94518 -1594.8426 -514.79107 0 1456700 -514.80135 -514.80135 144.22777 92.845907 150.01587 189.82154 -514.80135 0 1456800 -514.80358 -514.80358 -91.919321 -104.6418 -116.71501 -54.401156 -514.80358 0 1456900 -514.80361 -514.80361 -0.99449483 -5.2456538 2.1156694 0.14649984 -514.80361 0 1457000 -514.80362 -514.80362 -1.6436471 -1.8832586 -1.8813638 -1.1663189 -514.80362 0 1457100 -514.80362 -514.80362 0.0032076245 0.0052332482 -0.00028154825 0.0046711735 -514.80362 0 1457200 -514.80362 -514.80362 5.6067836e-05 7.9623906e-05 9.7705217e-05 -9.1256158e-06 -514.80362 0 1457300 -514.80362 -514.80362 2.016212e-06 2.0344214e-06 4.4874414e-06 -4.7322678e-07 -514.80362 0 1457399 -514.80362 -514.80362 -6.0870694e-08 -7.3394448e-08 -1.4722019e-08 -9.4495616e-08 -514.80362 0 Loop time of 1.04554 on 1 procs for 729 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.791074732 -514.803617261 -514.803617261 Force two-norm initial, final = 1.33167 9.75433e-11 Force max component initial, final = 1.26249 7.48047e-11 Final line search alpha, max atom move = 1 7.48047e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83255 | 0.83255 | 0.83255 | 0.0 | 79.63 Neigh | 0.094723 | 0.094723 | 0.094723 | 0.0 | 9.06 Comm | 0.032449 | 0.032449 | 0.032449 | 0.0 | 3.10 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.08 Other | | 0.08489 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 156 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457399 -515.02736 -515.02736 -516.08157 90.303906 -97.485102 -1541.0635 -515.02736 0 1457400 -515.0277 -515.0277 333.43933 488.32887 405.34229 106.64683 -515.0277 0 1457500 -515.03791 -515.03791 -101.18509 -162.0211 -59.024818 -82.509344 -515.03791 0 1457600 -515.03796 -515.03796 1.5079256 3.2415012 7.4121579 -6.1298824 -515.03796 0 1457700 -515.03797 -515.03797 1.7248842 4.1469539 -1.786714 2.8144129 -515.03797 0 1457798 -515.03797 -515.03797 0.13984484 0.01649051 0.11836293 0.28468108 -515.03797 0 Loop time of 0.596569 on 1 procs for 399 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.027357804 -515.037972126 -515.037972126 Force two-norm initial, final = 1.28618 0.000286983 Force max component initial, final = 1.21897 0.0002252 Final line search alpha, max atom move = 1 0.0002252 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45645 | 0.45645 | 0.45645 | 0.0 | 76.51 Neigh | 0.074176 | 0.074176 | 0.074176 | 0.0 | 12.43 Comm | 0.019142 | 0.019142 | 0.019142 | 0.0 | 3.21 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.07 Other | | 0.04632 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24834 ave 24834 max 24834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24834 Ave neighs/atom = 214.086 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457798 -515.26351 -515.26351 -432.05266 118.38413 -12.372424 -1402.1697 -515.26351 0 1457800 -515.2639 -515.2639 -207.3698 -347.43119 -330.2838 55.60559 -515.2639 0 1457900 -515.27154 -515.27154 -73.266063 -112.99654 -41.607329 -65.194322 -515.27154 0 1458000 -515.27164 -515.27164 -8.8444048 -12.412931 -10.59035 -3.5299328 -515.27164 0 1458100 -515.27165 -515.27165 -1.9292753 -2.4505415 -1.8520496 -1.4852347 -515.27165 0 1458200 -515.27165 -515.27165 -0.46594601 -0.83655283 -0.43684455 -0.12444065 -515.27165 0 1458300 -515.27165 -515.27165 -0.59133994 0.33136705 -1.0139004 -1.0914865 -515.27165 0 1458400 -515.27165 -515.27165 -0.063611175 -0.30636968 0.10736532 0.0081708407 -515.27165 0 1458500 -515.27165 -515.27165 -0.059049776 -0.074244926 -0.063206601 -0.0396978 -515.27165 0 1458600 -515.27165 -515.27165 0.00065229496 -0.00096459692 -0.0004948044 0.0034162862 -515.27165 0 1458700 -515.27165 -515.27165 1.4021824e-05 -1.9083189e-05 -0.00016562253 0.00022677119 -515.27165 0 1458745 -515.27165 -515.27165 -1.6657623e-05 -1.7472971e-05 -1.902582e-05 -1.3474077e-05 -515.27165 0 Loop time of 1.25597 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 = -515.263507678 -515.271649615 -515.271649615 Force two-norm initial, final = 1.17181 2.30593e-08 Force max component initial, final = 1.10843 1.50344e-08 Final line search alpha, max atom move = 1 1.50344e-08 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.013 | 1.013 | 1.013 | 0.0 | 80.66 Neigh | 0.10222 | 0.10222 | 0.10222 | 0.0 | 8.14 Comm | 0.037959 | 0.037959 | 0.037959 | 0.0 | 3.02 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.08 Other | | 0.1016 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24834 ave 24834 max 24834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24834 Ave neighs/atom = 214.086 Neighbor list builds = 176 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458745 -515.48389 -515.48389 -340.50038 92.786726 89.58183 -1203.8697 -515.48389 0 1458800 -515.48937 -515.48937 -35.658898 2.5082052 -114.02533 4.5404331 -515.48937 0 1458900 -515.48956 -515.48956 6.0535683 -0.56034325 -0.086341338 18.80739 -515.48956 0 1459000 -515.48956 -515.48956 0.055555666 0.19330573 0.041610057 -0.068248794 -515.48956 0 1459100 -515.48956 -515.48956 -0.37865033 -0.38237348 -0.46261023 -0.29096727 -515.48956 0 1459200 -515.48956 -515.48956 0.00032811187 0.00026814772 0.00055716566 0.00015902222 -515.48956 0 1459254 -515.48956 -515.48956 0.0015629784 0.0020633431 0.00083731482 0.0017882771 -515.48956 0 Loop time of 0.704491 on 1 procs for 509 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.483886455 -515.489562253 -515.489562253 Force two-norm initial, final = 1.0099 2.26272e-06 Force max component initial, final = 0.951247 1.62959e-06 Final line search alpha, max atom move = 1 1.62959e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5781 | 0.5781 | 0.5781 | 0.0 | 82.06 Neigh | 0.04576 | 0.04576 | 0.04576 | 0.0 | 6.50 Comm | 0.020876 | 0.020876 | 0.020876 | 0.0 | 2.96 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.08 Other | | 0.05909 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459254 -515.6751 -515.6751 -254.5911 13.449655 197.38957 -974.61254 -515.6751 0 1459300 -515.67856 -515.67856 -7.6624398 -53.012876 12.248303 17.777254 -515.67856 0 1459400 -515.67868 -515.67868 0.64380173 1.1717865 -0.7794994 1.5391181 -515.67868 0 1459500 -515.67868 -515.67868 1.1612753 3.4990867 -0.66686799 0.65160717 -515.67868 0 1459600 -515.67868 -515.67868 0.20112209 0.32519382 -0.2553122 0.53348464 -515.67868 0 1459700 -515.67868 -515.67868 0.00084572014 0.0049849958 -0.0013089148 -0.0011389206 -515.67868 0 1459800 -515.67868 -515.67868 -3.3722766e-07 7.3611891e-06 -2.1053193e-05 1.2680321e-05 -515.67868 0 1459806 -515.67868 -515.67868 7.3482657e-05 -0.00019850853 0.00048029919 -6.1342686e-05 -515.67868 0 Loop time of 0.717809 on 1 procs for 552 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.675096647 -515.678679446 -515.678679446 Force two-norm initial, final = 0.829882 4.1687e-07 Force max component initial, final = 0.76986 3.79294e-07 Final line search alpha, max atom move = 1 3.79294e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59745 | 0.59745 | 0.59745 | 0.0 | 83.23 Neigh | 0.038281 | 0.038281 | 0.038281 | 0.0 | 5.33 Comm | 0.021146 | 0.021146 | 0.021146 | 0.0 | 2.95 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.08 Other | | 0.06026 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24852 ave 24852 max 24852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24852 Ave neighs/atom = 214.241 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459806 -515.8274 -515.8274 -180.13184 -107.24996 301.00902 -734.15457 -515.8274 0 1459900 -515.82938 -515.82938 -1.7711994 -2.2936298 3.4060887 -6.426057 -515.82938 0 1460000 -515.8294 -515.8294 -1.3425866 -1.6202915 -1.6831538 -0.72431455 -515.8294 0 1460100 -515.8294 -515.8294 -0.0090001783 -0.27509621 0.55602951 -0.30793383 -515.8294 0 1460200 -515.8294 -515.8294 -0.0012681202 -0.033220442 -0.021345878 0.050761959 -515.8294 0 1460300 -515.8294 -515.8294 0.0020096453 0.0017385529 -0.0017730669 0.00606345 -515.8294 0 1460400 -515.8294 -515.8294 3.8242989e-06 3.3075132e-05 2.0627755e-05 -4.222999e-05 -515.8294 0 1460500 -515.8294 -515.8294 1.501439e-07 -2.5088172e-06 -2.5355256e-07 3.2128014e-06 -515.8294 0 1460600 -515.8294 -515.8294 2.6243236e-08 -1.5602095e-08 -6.654737e-08 1.6087917e-07 -515.8294 0 1460674 -515.8294 -515.8294 1.045138e-07 1.563759e-07 9.905229e-08 5.8113206e-08 -515.8294 0 Loop time of 1.11048 on 1 procs for 868 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 = -515.827404626 -515.829403103 -515.829403103 Force two-norm initial, final = 0.664957 1.54158e-10 Force max component initial, final = 0.5798 1.23481e-10 Final line search alpha, max atom move = 1 1.23481e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93713 | 0.93713 | 0.93713 | 0.0 | 84.39 Neigh | 0.045926 | 0.045926 | 0.045926 | 0.0 | 4.14 Comm | 0.031663 | 0.031663 | 0.031663 | 0.0 | 2.85 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.08 Other | | 0.09471 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24868 ave 24868 max 24868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24868 Ave neighs/atom = 214.379 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460674 -515.93531 -515.93531 -118.18111 -248.76806 392.4035 -498.17875 -515.93531 0 1460700 -515.93619 -515.93619 -33.605039 -145.88899 16.683331 28.390538 -515.93619 0 1460800 -515.93626 -515.93626 0.21266121 0.50059861 0.37329195 -0.23590692 -515.93626 0 1460900 -515.93626 -515.93626 0.0504884 0.16252009 0.035892155 -0.046947042 -515.93626 0 1461000 -515.93626 -515.93626 1.8117348e-05 0.002420488 0.0052574658 -0.0076236018 -515.93626 0 1461044 -515.93626 -515.93626 5.4178536e-05 -0.001439225 0.0015460566 5.5703968e-05 -515.93626 0 Loop time of 0.484729 on 1 procs for 370 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.93531245 -515.936256221 -515.936256221 Force two-norm initial, final = 0.55646 1.86338e-06 Force max component initial, final = 0.393388 1.22052e-06 Final line search alpha, max atom move = 1 1.22052e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40851 | 0.40851 | 0.40851 | 0.0 | 84.28 Neigh | 0.02037 | 0.02037 | 0.02037 | 0.0 | 4.20 Comm | 0.013837 | 0.013837 | 0.013837 | 0.0 | 2.85 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.07 Other | | 0.04155 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24894 ave 24894 max 24894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24894 Ave neighs/atom = 214.603 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 : 1461044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461044 -515.99768 -515.99768 -67.963371 -387.98717 464.49114 -280.39409 -515.99768 0 1461100 -515.99801 -515.99801 9.6129634 15.401534 -1.9073328 15.344689 -515.99801 0 1461200 -515.99803 -515.99803 7.4293671 4.4357807 3.5436047 14.308716 -515.99803 0 1461300 -515.99804 -515.99804 2.5294449 1.658801 1.7582176 4.171316 -515.99804 0 1461400 -515.99804 -515.99804 8.3923456 8.5582993 12.979478 3.639259 -515.99804 0 1461500 -515.99804 -515.99804 -0.021739525 -0.035391504 -0.015550606 -0.014276466 -515.99804 0 1461600 -515.99804 -515.99804 0.00048688379 0.0026452673 0.00040288739 -0.0015875033 -515.99804 0 1461700 -515.99804 -515.99804 7.8873234e-05 -0.0002287109 6.3059961e-05 0.00040227064 -515.99804 0 1461800 -515.99804 -515.99804 2.1314768e-07 -7.6436239e-07 1.3760664e-06 2.7739036e-08 -515.99804 0 1461900 -515.99804 -515.99804 9.5685938e-08 1.2150587e-07 2.5015245e-08 1.405367e-07 -515.99804 0 1461916 -515.99804 -515.99804 4.6024705e-09 4.8837716e-09 3.5893106e-09 5.3343292e-09 -515.99804 0 Loop time of 1.13862 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.997677253 -515.998037566 -515.998037566 Force two-norm initial, final = 0.533015 9.51495e-12 Force max component initial, final = 0.366759 4.21218e-12 Final line search alpha, max atom move = 1 4.21218e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97709 | 0.97709 | 0.97709 | 0.0 | 85.81 Neigh | 0.029729 | 0.029729 | 0.029729 | 0.0 | 2.61 Comm | 0.031783 | 0.031783 | 0.031783 | 0.0 | 2.79 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.08 Other | | 0.09891 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24908 ave 24908 max 24908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24908 Ave neighs/atom = 214.724 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461916 -516.01734 -516.01734 -26.249129 -502.83936 512.91694 -88.824967 -516.01734 0 1462000 -516.01747 -516.01747 -1.1295043 -0.90629974 -1.7359836 -0.74622963 -516.01747 0 1462100 -516.01747 -516.01747 -0.00087162923 -0.053131403 0.029992201 0.020524315 -516.01747 0 1462200 -516.01747 -516.01747 -2.1545811e-06 -0.0002241409 -0.002657245 0.0028749222 -516.01747 0 1462300 -516.01747 -516.01747 7.3395496e-09 7.7748512e-06 -7.9790414e-06 2.2620885e-07 -516.01747 0 1462400 -516.01747 -516.01747 -4.1094774e-08 -6.3918209e-08 -2.2796919e-08 -3.6569196e-08 -516.01747 0 1462475 -516.01747 -516.01747 1.184005e-08 -2.1895958e-08 2.017182e-09 5.5398925e-08 -516.01747 0 Loop time of 0.678799 on 1 procs for 559 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.01733648 -516.017473227 -516.017473227 Force two-norm initial, final = 0.572179 4.95044e-11 Force max component initial, final = 0.404979 4.37414e-11 Final line search alpha, max atom move = 1 4.37414e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59447 | 0.59447 | 0.59447 | 0.0 | 87.58 Neigh | 0.0054381 | 0.0054381 | 0.0054381 | 0.0 | 0.80 Comm | 0.018559 | 0.018559 | 0.018559 | 0.0 | 2.73 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.08 Other | | 0.05965 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24924 ave 24924 max 24924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24924 Ave neighs/atom = 214.862 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 : 1462475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462475 -516.00035 -516.00035 10.60178 -575.95294 535.45002 72.308263 -516.00035 0 1462500 -516.00049 -516.00049 1.7560432 1.6001618 3.442805 0.22516267 -516.00049 0 1462600 -516.00049 -516.00049 1.996793 3.3581821 0.35376771 2.2784291 -516.00049 0 1462700 -516.00049 -516.00049 1.4109594 0.55965357 1.7986751 1.8745495 -516.00049 0 1462800 -516.00049 -516.00049 0.56814005 1.1168833 0.043494274 0.54404259 -516.00049 0 1462900 -516.00049 -516.00049 -0.096232375 -0.30137576 0.030365988 -0.017687351 -516.00049 0 1463000 -516.00049 -516.00049 -0.00015076685 -0.00015247997 -4.3924465e-05 -0.00025589613 -516.00049 0 1463088 -516.00049 -516.00049 8.8990505e-07 1.0792419e-06 7.1904793e-07 8.7142534e-07 -516.00049 0 Loop time of 0.78394 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.000348211 -516.000494821 -516.000494821 Force two-norm initial, final = 0.624012 1.3577e-09 Force max component initial, final = 0.454743 8.52364e-10 Final line search alpha, max atom move = 1 8.52364e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6892 | 0.6892 | 0.6892 | 0.0 | 87.91 Neigh | 0.0034239 | 0.0034239 | 0.0034239 | 0.0 | 0.44 Comm | 0.021156 | 0.021156 | 0.021156 | 0.0 | 2.70 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.08 Other | | 0.06938 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24900 ave 24900 max 24900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24900 Ave neighs/atom = 214.655 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 : 1463088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463088 -516.03318 -516.03318 -31.686871 -8.5886204 56.737688 -143.20968 -516.03318 0 1463100 -516.03324 -516.03324 -6.7332375 -12.861749 -1.4922434 -5.8457205 -516.03324 0 1463200 -516.03325 -516.03325 4.7938387 2.0652243 4.3372788 7.979013 -516.03325 0 1463300 -516.03325 -516.03325 -0.062510368 -0.30454033 0.048841566 0.068167659 -516.03325 0 1463400 -516.03325 -516.03325 -0.062151719 -0.17123542 0.060021753 -0.075241487 -516.03325 0 1463500 -516.03325 -516.03325 0.0033012424 0.0027813601 0.0035365185 0.0035858486 -516.03325 0 1463600 -516.03325 -516.03325 9.4692582e-07 1.734721e-06 2.6106995e-06 -1.5046431e-06 -516.03325 0 1463627 -516.03325 -516.03325 -7.2778607e-07 9.6435751e-07 -2.0619549e-06 -1.0857608e-06 -516.03325 0 Loop time of 0.672675 on 1 procs for 539 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 = -516.033175792 -516.033252341 -516.033252341 Force two-norm initial, final = 0.12896 1.99988e-09 Force max component initial, final = 0.113072 1.62794e-09 Final line search alpha, max atom move = 1 1.62794e-09 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58626 | 0.58626 | 0.58626 | 0.0 | 87.15 Neigh | 0.0088441 | 0.0088441 | 0.0088441 | 0.0 | 1.31 Comm | 0.018453 | 0.018453 | 0.018453 | 0.0 | 2.74 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.08 Other | | 0.0584 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24919 ave 24919 max 24919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24919 Ave neighs/atom = 214.819 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 : 1463627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463627 -515.99319 -515.99319 43.265381 -601.97703 554.11292 177.66025 -515.99319 0 1463700 -515.99343 -515.99343 -7.2029068 -9.6148268 -11.921666 -0.072227688 -515.99343 0 1463800 -515.99343 -515.99343 0.079272939 0.064523948 -0.0046785423 0.17797341 -515.99343 0 1463900 -515.99343 -515.99343 0.00055346369 -0.001332555 0.0033117074 -0.00031876134 -515.99343 0 1464000 -515.99343 -515.99343 -2.3087375e-08 -7.4903026e-06 1.0263431e-05 -2.8423904e-06 -515.99343 0 1464100 -515.99343 -515.99343 8.8242493e-08 -1.5710404e-08 1.2608126e-07 1.5435662e-07 -515.99343 0 1464142 -515.99343 -515.99343 7.6685919e-10 1.2748076e-09 2.2444125e-09 -1.2186426e-09 -515.99343 0 Loop time of 0.701593 on 1 procs for 515 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.993188738 -515.993433582 -515.993433582 Force two-norm initial, final = 0.663131 4.60705e-12 Force max component initial, final = 0.475284 1.77162e-12 Final line search alpha, max atom move = 1 1.77162e-12 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60702 | 0.60702 | 0.60702 | 0.0 | 86.52 Neigh | 0.012454 | 0.012454 | 0.012454 | 0.0 | 1.78 Comm | 0.01929 | 0.01929 | 0.01929 | 0.0 | 2.75 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.08 Other | | 0.06216 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 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 : 1464142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464142 -515.9337 -515.9337 77.80486 -567.52618 523.14035 277.80041 -515.9337 0 1464200 -515.93407 -515.93407 3.8744123 1.3969455 1.2703951 8.9558964 -515.93407 0 1464300 -515.93408 -515.93408 1.2460115 -2.3184434 2.7984915 3.2579864 -515.93408 0 1464400 -515.93408 -515.93408 0.61022961 -0.016482485 1.5760719 0.27109943 -515.93408 0 1464500 -515.93408 -515.93408 -0.18194311 0.050630827 -0.083630188 -0.51282998 -515.93408 0 1464600 -515.93408 -515.93408 -0.019567674 -0.021649501 -0.032660526 -0.0043929947 -515.93408 0 1464700 -515.93408 -515.93408 -9.1971608e-05 -8.1188533e-05 -9.6180662e-05 -9.8545628e-05 -515.93408 0 1464800 -515.93408 -515.93408 -2.8502178e-07 -5.1335485e-07 -1.4031649e-06 1.0614544e-06 -515.93408 0 1464847 -515.93408 -515.93408 -8.9200849e-09 2.4241947e-09 -1.4264739e-09 -2.7757975e-08 -515.93408 0 Loop time of 0.904715 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.93369966 -515.934079149 -515.934079149 Force two-norm initial, final = 0.652481 2.95465e-11 Force max component initial, final = 0.448095 2.19155e-11 Final line search alpha, max atom move = 1 2.19155e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78532 | 0.78532 | 0.78532 | 0.0 | 86.80 Neigh | 0.015147 | 0.015147 | 0.015147 | 0.0 | 1.67 Comm | 0.024959 | 0.024959 | 0.024959 | 0.0 | 2.76 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.08 Other | | 0.0784 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24914 ave 24914 max 24914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24914 Ave neighs/atom = 214.776 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 : 1464847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464847 -515.86437 -515.86437 114.31659 -478.85361 468.86604 352.93733 -515.86437 0 1464900 -515.86485 -515.86485 -9.9640903 -2.7146725 -8.956024 -18.221574 -515.86485 0 1465000 -515.86486 -515.86486 0.37696314 0.39174695 0.14768019 0.59146229 -515.86486 0 1465100 -515.86486 -515.86486 0.39294492 -0.027997885 1.0254827 0.18134998 -515.86486 0 1465200 -515.86486 -515.86486 0.04912668 1.4050999 -0.91651435 -0.34120551 -515.86486 0 1465300 -515.86486 -515.86486 0.015883501 0.020375138 0.016138533 0.011136832 -515.86486 0 1465321 -515.86486 -515.86486 -1.9536882e-05 -0.00066603255 0.00080470522 -0.00019728331 -515.86486 0 Loop time of 0.610927 on 1 procs for 474 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.86437383 -515.864861707 -515.864861707 Force two-norm initial, final = 0.605489 2.01366e-06 Force max component initial, final = 0.3781 6.35317e-07 Final line search alpha, max atom move = 1 6.35317e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52474 | 0.52474 | 0.52474 | 0.0 | 85.89 Neigh | 0.016689 | 0.016689 | 0.016689 | 0.0 | 2.73 Comm | 0.016996 | 0.016996 | 0.016996 | 0.0 | 2.78 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.08 Other | | 0.05191 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24912 ave 24912 max 24912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24912 Ave neighs/atom = 214.759 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 : 1465321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465321 -515.79434 -515.79434 149.09724 -348.97319 395.18807 401.07686 -515.79434 0 1465400 -515.79486 -515.79486 -18.850128 -31.36261 -13.783087 -11.404689 -515.79486 0 1465500 -515.79487 -515.79487 -0.043035204 1.0585098 -0.65599876 -0.53161665 -515.79487 0 1465600 -515.79487 -515.79487 0.60604538 0.31128994 -0.2363703 1.7432165 -515.79487 0 1465700 -515.79487 -515.79487 -0.00537089 -0.0084950741 -0.0062075458 -0.0014100502 -515.79487 0 1465770 -515.79487 -515.79487 -9.9737316e-05 1.0267485e-05 -0.00093589132 0.00062641189 -515.79487 0 Loop time of 0.625788 on 1 procs for 449 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.794339639 -515.794873973 -515.794873973 Force two-norm initial, final = 0.532444 2.26939e-06 Force max component initial, final = 0.316711 7.39001e-07 Final line search alpha, max atom move = 1 7.39001e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52592 | 0.52592 | 0.52592 | 0.0 | 84.04 Neigh | 0.028742 | 0.028742 | 0.028742 | 0.0 | 4.59 Comm | 0.017698 | 0.017698 | 0.017698 | 0.0 | 2.83 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.08 Other | | 0.05284 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24920 ave 24920 max 24920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24920 Ave neighs/atom = 214.828 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465770 -515.73127 -515.73127 171.74969 -205.46691 306.45336 414.26263 -515.73127 0 1465800 -515.73173 -515.73173 -2.8113839 0.11707956 0.27756865 -8.8288 -515.73173 0 1465900 -515.73177 -515.73177 3.2849368 5.9630534 2.0073435 1.8844135 -515.73177 0 1466000 -515.73177 -515.73177 0.24969907 0.3618927 0.19468267 0.19252183 -515.73177 0 1466100 -515.73177 -515.73177 -0.0026033202 -0.011366742 0.0029030501 0.00065373169 -515.73177 0 1466200 -515.73177 -515.73177 -1.3388532e-07 -1.1553293e-07 -1.6319923e-07 -1.229238e-07 -515.73177 0 1466234 -515.73177 -515.73177 2.3552354e-08 1.9106166e-08 2.3905779e-08 2.7645118e-08 -515.73177 0 Loop time of 0.604983 on 1 procs for 464 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.731272888 -515.731769769 -515.731769769 Force two-norm initial, final = 0.447917 6.70728e-11 Force max component initial, final = 0.327154 2.18315e-11 Final line search alpha, max atom move = 1 2.18315e-11 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51827 | 0.51827 | 0.51827 | 0.0 | 85.67 Neigh | 0.01872 | 0.01872 | 0.01872 | 0.0 | 3.09 Comm | 0.016633 | 0.016633 | 0.016633 | 0.0 | 2.75 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.08 Other | | 0.05075 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24920 ave 24920 max 24920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24920 Ave neighs/atom = 214.828 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 : 1466234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466234 -515.68097 -515.68097 165.48782 -95.455798 205.70214 386.21712 -515.68097 0 1466300 -515.68134 -515.68134 -11.160812 -2.6946511 -5.318693 -25.469093 -515.68134 0 1466400 -515.68134 -515.68134 -0.20133099 0.3616757 -0.51405946 -0.45160919 -515.68134 0 1466500 -515.68134 -515.68134 -0.039717634 0.14828116 -0.17745079 -0.089983274 -515.68134 0 1466600 -515.68134 -515.68134 -0.043424817 0.027387156 -0.032775932 -0.12488568 -515.68134 0 1466700 -515.68134 -515.68134 -0.12806668 0.029114511 -0.19019671 -0.22311783 -515.68134 0 1466800 -515.68134 -515.68134 -0.015490014 -0.013609824 -0.024064757 -0.00879546 -515.68134 0 1466900 -515.68134 -515.68134 -0.0020341178 -0.0024848164 -0.00055171234 -0.0030658247 -515.68134 0 1467000 -515.68134 -515.68134 -2.7961615e-08 3.5513507e-06 3.0737889e-06 -6.7090244e-06 -515.68134 0 1467003 -515.68134 -515.68134 1.8571014e-06 1.788502e-06 1.9960257e-06 1.7867764e-06 -515.68134 0 Loop time of 0.964835 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.680970297 -515.681344014 -515.681344014 Force two-norm initial, final = 0.361827 5.48171e-09 Force max component initial, final = 0.305041 1.57663e-09 Final line search alpha, max atom move = 1 1.57663e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83326 | 0.83326 | 0.83326 | 0.0 | 86.36 Neigh | 0.023462 | 0.023462 | 0.023462 | 0.0 | 2.43 Comm | 0.026086 | 0.026086 | 0.026086 | 0.0 | 2.70 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.08 Other | | 0.08109 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24908 ave 24908 max 24908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24908 Ave neighs/atom = 214.724 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 : 1467003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467003 -515.64737 -515.64737 127.38801 -36.0627 97.012107 321.21461 -515.64737 0 1467100 -515.64758 -515.64758 2.1562416 1.1579474 1.1449085 4.1658689 -515.64758 0 1467200 -515.64758 -515.64758 1.0014351 0.28839821 0.31650828 2.3993988 -515.64758 0 1467300 -515.64758 -515.64758 -0.062395499 0.48950928 0.33622516 -1.0129209 -515.64758 0 1467400 -515.64758 -515.64758 -0.00031651617 0.00064195157 0.022212596 -0.023804096 -515.64758 0 1467500 -515.64758 -515.64758 -0.0051024857 -0.0051960313 -0.0021207288 -0.0079906969 -515.64758 0 1467600 -515.64758 -515.64758 -3.1603825e-05 -2.5734702e-05 1.1618748e-06 -7.0238649e-05 -515.64758 0 1467611 -515.64758 -515.64758 -6.8914079e-06 -1.2518323e-05 -1.3573403e-05 5.4175023e-06 -515.64758 0 Loop time of 0.808806 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 = -515.647370623 -515.647580115 -515.647580115 Force two-norm initial, final = 0.271254 4.26844e-08 Force max component initial, final = 0.253729 1.07227e-08 Final line search alpha, max atom move = 1 1.07227e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69525 | 0.69525 | 0.69525 | 0.0 | 85.96 Neigh | 0.022152 | 0.022152 | 0.022152 | 0.0 | 2.74 Comm | 0.022098 | 0.022098 | 0.022098 | 0.0 | 2.73 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.07 Other | | 0.06852 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 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 : 1467611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467611 -515.63247 -515.63247 69.040675 -8.2712702 -14.048326 229.44162 -515.63247 0 1467700 -515.63255 -515.63255 0.47882112 0.43322565 0.46418759 0.53905013 -515.63255 0 1467800 -515.63255 -515.63255 -0.032811953 -0.024607521 -0.081672972 0.0078446352 -515.63255 0 1467900 -515.63255 -515.63255 -0.00072842431 -0.0014932592 0.0014644516 -0.0021564653 -515.63255 0 1468000 -515.63255 -515.63255 -2.3136166e-07 -7.6443047e-08 -7.6097373e-08 -5.4154457e-07 -515.63255 0 1468100 -515.63255 -515.63255 1.389285e-08 -4.1162958e-08 2.1650859e-08 6.1190648e-08 -515.63255 0 1468131 -515.63255 -515.63255 -1.6027375e-08 -9.0976105e-09 -9.4097419e-09 -2.9574773e-08 -515.63255 0 Loop time of 0.672287 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 = -515.63247035 -515.63254868 -515.63254868 Force two-norm initial, final = 0.183219 2.64726e-11 Force max component initial, final = 0.181253 2.33625e-11 Final line search alpha, max atom move = 1 2.33625e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58557 | 0.58557 | 0.58557 | 0.0 | 87.10 Neigh | 0.010599 | 0.010599 | 0.010599 | 0.0 | 1.58 Comm | 0.018034 | 0.018034 | 0.018034 | 0.0 | 2.68 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.08 Other | | 0.05741 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24877 ave 24877 max 24877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24877 Ave neighs/atom = 214.457 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 : 1468131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468131 -515.63636 -515.63636 2.9204262 11.765363 -123.07986 120.07577 -515.63636 0 1468200 -515.6364 -515.6364 -0.85340855 4.4231929 -5.7957686 -1.18765 -515.6364 0 1468300 -515.6364 -515.6364 -0.60436042 -1.0611989 -1.6285622 0.87667984 -515.6364 0 1468400 -515.6364 -515.6364 0.46360135 0.096636783 1.1264269 0.16774036 -515.6364 0 1468500 -515.6364 -515.6364 -0.12189593 -0.074514868 -0.18955691 -0.10161601 -515.6364 0 1468600 -515.6364 -515.6364 -0.00044550939 -0.0013008727 0.0005983048 -0.00063396023 -515.6364 0 1468700 -515.6364 -515.6364 -9.445168e-07 -3.676531e-06 2.3814084e-06 -1.5384278e-06 -515.6364 0 1468763 -515.6364 -515.6364 -3.6993666e-08 1.4576425e-08 -6.8413419e-08 -5.7144005e-08 -515.6364 0 Loop time of 0.824908 on 1 procs for 632 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 = -515.636363634 -515.636398302 -515.636398302 Force two-norm initial, final = 0.138923 7.31767e-11 Force max component initial, final = 0.0972348 5.40508e-11 Final line search alpha, max atom move = 1 5.40508e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72413 | 0.72413 | 0.72413 | 0.0 | 87.78 Neigh | 0.0077546 | 0.0077546 | 0.0077546 | 0.0 | 0.94 Comm | 0.021842 | 0.021842 | 0.021842 | 0.0 | 2.65 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.09 Other | | 0.07032 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468763 -515.65747 -515.65747 -55.605503 52.768722 -226.15369 6.5684577 -515.65747 0 1468800 -515.65756 -515.65756 0.12355977 -0.17081905 0.031391673 0.51010668 -515.65756 0 1468900 -515.65756 -515.65756 0.021073111 0.13012745 0.50182813 -0.56873625 -515.65756 0 1468967 -515.65756 -515.65756 0.010577544 0.043324626 0.0074444574 -0.019036453 -515.65756 0 Loop time of 0.268415 on 1 procs for 204 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.657468335 -515.657556728 -515.657556728 Force two-norm initial, final = 0.191102 8.03379e-05 Force max component initial, final = 0.178665 3.42248e-05 Final line search alpha, max atom move = 1 3.42248e-05 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23627 | 0.23627 | 0.23627 | 0.0 | 88.02 Neigh | 0.002147 | 0.002147 | 0.002147 | 0.0 | 0.80 Comm | 0.0070062 | 0.0070062 | 0.0070062 | 0.0 | 2.61 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.08 Other | | 0.02274 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24890 ave 24890 max 24890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24890 Ave neighs/atom = 214.569 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468967 -515.69278 -515.69278 -89.732688 141.80884 -319.26209 -91.744816 -515.69278 0 1469000 -515.69298 -515.69298 6.1601869 11.383365 6.5261598 0.5710359 -515.69298 0 1469100 -515.69298 -515.69298 0.12733719 0.60671697 -0.55519106 0.33048565 -515.69298 0 1469200 -515.69298 -515.69298 0.39711994 0.97302283 -1.1150328 1.3333698 -515.69298 0 1469300 -515.69298 -515.69298 0.028020927 0.40163309 -0.84827013 0.53069982 -515.69298 0 1469400 -515.69298 -515.69298 -0.026084772 -0.026510961 -0.023605955 -0.028137401 -515.69298 0 1469500 -515.69298 -515.69298 -9.938312e-05 -0.00018293035 -0.00016085129 4.5632276e-05 -515.69298 0 1469600 -515.69298 -515.69298 5.673678e-06 1.5163687e-05 -2.8663003e-06 4.7236473e-06 -515.69298 0 1469660 -515.69298 -515.69298 -6.3114526e-07 -3.5389926e-08 -6.3943506e-08 -1.7941024e-06 -515.69298 0 Loop time of 0.897763 on 1 procs for 693 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.692783964 -515.692981322 -515.692981322 Force two-norm initial, final = 0.294673 1.46497e-09 Force max component initial, final = 0.252213 1.41727e-09 Final line search alpha, max atom move = 1 1.41727e-09 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78755 | 0.78755 | 0.78755 | 0.0 | 87.72 Neigh | 0.0085945 | 0.0085945 | 0.0085945 | 0.0 | 0.96 Comm | 0.023772 | 0.023772 | 0.023772 | 0.0 | 2.65 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.08 Other | | 0.07698 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24921 ave 24921 max 24921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24921 Ave neighs/atom = 214.836 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 : 1469660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469660 -515.73786 -515.73786 -99.486039 263.94012 -400.57077 -161.82746 -515.73786 0 1469700 -515.73815 -515.73815 5.0929405 3.8842532 2.7586241 8.6359442 -515.73815 0 1469800 -515.73816 -515.73816 0.17602836 0.16250164 0.092044306 0.27353913 -515.73816 0 1469900 -515.73816 -515.73816 -0.040757933 -0.048564222 -0.045537475 -0.0281721 -515.73816 0 1470000 -515.73816 -515.73816 -0.0064609366 -0.0070076456 -0.010392792 -0.0019823726 -515.73816 0 1470100 -515.73816 -515.73816 -1.2827645e-06 -1.955299e-06 -1.0410301e-06 -8.519645e-07 -515.73816 0 1470167 -515.73816 -515.73816 3.9015469e-09 6.4700443e-09 1.0833487e-08 -5.5988908e-09 -515.73816 0 Loop time of 0.665813 on 1 procs for 507 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.737859018 -515.738157929 -515.738157929 Force two-norm initial, final = 0.408688 1.72496e-11 Force max component initial, final = 0.316425 8.55843e-12 Final line search alpha, max atom move = 1 8.55843e-12 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57571 | 0.57571 | 0.57571 | 0.0 | 86.47 Neigh | 0.015794 | 0.015794 | 0.015794 | 0.0 | 2.37 Comm | 0.018052 | 0.018052 | 0.018052 | 0.0 | 2.71 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.08 Other | | 0.05566 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4771 ave 4771 max 4771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24934 ave 24934 max 24934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24934 Ave neighs/atom = 214.948 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470167 -515.78644 -515.78644 -93.810712 383.1778 -468.11174 -196.49819 -515.78644 0 1470200 -515.78677 -515.78677 -8.9839152 -21.326565 16.724988 -22.350169 -515.78677 0 1470300 -515.78678 -515.78678 -1.2573642 -1.7824781 -4.1500885 2.1604741 -515.78678 0 1470400 -515.78679 -515.78679 -1.374035 -1.8251185 -1.178936 -1.1180506 -515.78679 0 1470500 -515.78679 -515.78679 0.0040059661 0.0025756353 0.00071371657 0.0087285464 -515.78679 0 1470552 -515.78679 -515.78679 1.9807407e-05 3.0179063e-05 -5.2085024e-07 2.9764009e-05 -515.78679 0 Loop time of 0.540005 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 = -515.786441375 -515.786785801 -515.786785801 Force two-norm initial, final = 0.509371 6.9716e-07 Force max component initial, final = 0.36975 1.59081e-07 Final line search alpha, max atom move = 1 1.59081e-07 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4512 | 0.4512 | 0.4512 | 0.0 | 83.55 Neigh | 0.028659 | 0.028659 | 0.028659 | 0.0 | 5.31 Comm | 0.01541 | 0.01541 | 0.01541 | 0.0 | 2.85 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.08 Other | | 0.04422 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24918 ave 24918 max 24918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24918 Ave neighs/atom = 214.81 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470552 -515.8306 -515.8306 -74.747497 481.93483 -517.99016 -188.18716 -515.8306 0 1470600 -515.8309 -515.8309 3.8724421 5.0924037 -6.0425933 12.567516 -515.8309 0 1470700 -515.83091 -515.83091 0.77070877 1.2565031 1.4599124 -0.40428922 -515.83091 0 1470800 -515.83091 -515.83091 -0.051529958 -0.15142579 0.01752161 -0.020685696 -515.83091 0 1470900 -515.83091 -515.83091 0.036945139 0.045713893 0.0084357397 0.056685785 -515.83091 0 1471000 -515.83091 -515.83091 -0.00016988177 -9.8710594e-05 -7.3152525e-05 -0.00033778218 -515.83091 0 1471100 -515.83091 -515.83091 2.1241777e-07 1.3469876e-07 2.6410852e-07 2.3844603e-07 -515.83091 0 1471121 -515.83091 -515.83091 -1.2900452e-08 1.7518179e-09 -4.5837043e-09 -3.5869471e-08 -515.83091 0 Loop time of 0.742593 on 1 procs for 569 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.830597666 -515.830907015 -515.830907015 Force two-norm initial, final = 0.582676 2.9359e-11 Force max component initial, final = 0.409118 2.83308e-11 Final line search alpha, max atom move = 1 2.83308e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63414 | 0.63414 | 0.63414 | 0.0 | 85.39 Neigh | 0.026878 | 0.026878 | 0.026878 | 0.0 | 3.62 Comm | 0.020273 | 0.020273 | 0.020273 | 0.0 | 2.73 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.08 Other | | 0.06061 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24902 ave 24902 max 24902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24902 Ave neighs/atom = 214.672 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 : 1471121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471121 -515.86132 -515.86132 -44.653766 545.93974 -546.17834 -133.7227 -515.86132 0 1471200 -515.86154 -515.86154 2.0806442 3.5039872 -2.2790167 5.0169623 -515.86154 0 1471300 -515.86154 -515.86154 0.072200148 0.0736676 0.068632572 0.074300273 -515.86154 0 1471400 -515.86154 -515.86154 -0.0028188289 -0.01742038 -0.0067945385 0.015758431 -515.86154 0 1471484 -515.86154 -515.86154 6.3297503e-06 -8.6453461e-05 -0.00015074184 0.00025618455 -515.86154 0 Loop time of 0.48547 on 1 procs for 363 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.861322582 -515.861537678 -515.861537678 Force two-norm initial, final = 0.620804 4.48023e-07 Force max component initial, final = 0.431355 2.0233e-07 Final line search alpha, max atom move = 1 2.0233e-07 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42168 | 0.42168 | 0.42168 | 0.0 | 86.86 Neigh | 0.0085833 | 0.0085833 | 0.0085833 | 0.0 | 1.77 Comm | 0.013222 | 0.013222 | 0.013222 | 0.0 | 2.72 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.08 Other | | 0.04148 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24895 ave 24895 max 24895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24895 Ave neighs/atom = 214.612 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 : 1471484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471484 -515.86944 -515.86944 -7.0208529 563.61206 -549.48566 -35.188959 -515.86944 0 1471500 -515.86957 -515.86957 -1.3572525 0.4843215 -3.1001934 -1.4558856 -515.86957 0 1471600 -515.86957 -515.86957 -0.099740035 -0.031233998 -0.36003666 0.092050554 -515.86957 0 1471700 -515.86958 -515.86958 -0.035458753 -0.040494644 -0.042116706 -0.023764909 -515.86958 0 1471800 -515.86958 -515.86958 0.0031778311 0.0015504774 0.011505737 -0.0035227206 -515.86958 0 1471900 -515.86958 -515.86958 1.3463857e-07 9.4588454e-07 -1.4080312e-06 8.6606242e-07 -515.86958 0 1471914 -515.86958 -515.86958 8.0603043e-08 6.360973e-07 -4.8228289e-07 8.7994718e-08 -515.86958 0 Loop time of 0.571493 on 1 procs for 430 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.869442549 -515.869575056 -515.869575056 Force two-norm initial, final = 0.622448 1.98895e-09 Force max component initial, final = 0.445106 5.02205e-10 Final line search alpha, max atom move = 1 5.02205e-10 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5025 | 0.5025 | 0.5025 | 0.0 | 87.93 Neigh | 0.0040834 | 0.0040834 | 0.0040834 | 0.0 | 0.71 Comm | 0.015106 | 0.015106 | 0.015106 | 0.0 | 2.64 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.08 Other | | 0.04921 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 1471914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471914 -515.8467 -515.8467 34.612267 529.34563 -526.29036 100.78153 -515.8467 0 1472000 -515.84687 -515.84687 -3.9613618 -5.5521898 -0.14175455 -6.1901412 -515.84687 0 1472100 -515.84687 -515.84687 -3.1507404 -3.241279 -2.9814031 -3.229539 -515.84687 0 1472200 -515.84687 -515.84687 -0.61771541 -0.94854864 0.31836804 -1.2229656 -515.84687 0 1472300 -515.84687 -515.84687 -0.02892275 -0.063794626 0.087046375 -0.11002 -515.84687 0 1472400 -515.84687 -515.84687 -0.025502374 -0.013242866 -0.035467638 -0.027796619 -515.84687 0 1472415 -515.84687 -515.84687 0.0025452268 0.0053944385 0.001856674 0.0003845679 -515.84687 0 Loop time of 0.660333 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 = -515.846700905 -515.846869499 -515.846869499 Force two-norm initial, final = 0.596059 7.66545e-06 Force max component initial, final = 0.418041 4.2592e-06 Final line search alpha, max atom move = 1 4.2592e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58115 | 0.58115 | 0.58115 | 0.0 | 88.01 Neigh | 0.005085 | 0.005085 | 0.005085 | 0.0 | 0.77 Comm | 0.017342 | 0.017342 | 0.017342 | 0.0 | 2.63 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.08 Other | | 0.05613 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24901 ave 24901 max 24901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24901 Ave neighs/atom = 214.664 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 : 1472415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472415 -515.78687 -515.78687 77.590646 445.59989 -477.10989 264.28194 -515.78687 0 1472500 -515.78731 -515.78731 1.2168418 -0.42261517 2.7549481 1.3181924 -515.78731 0 1472600 -515.78732 -515.78732 0.19947529 -1.2423638 2.3822966 -0.54150694 -515.78732 0 1472700 -515.78732 -515.78732 0.49259845 -0.851102 1.4616686 0.86722874 -515.78732 0 1472800 -515.78732 -515.78732 0.019923987 -0.0073033571 -0.057592966 0.12466828 -515.78732 0 1472900 -515.78732 -515.78732 3.7197605e-05 0.00018507954 0.00011716456 -0.00019065128 -515.78732 0 1473000 -515.78732 -515.78732 2.3002902e-08 2.317781e-07 7.9290576e-08 -2.4205998e-07 -515.78732 0 1473100 -515.78732 -515.78732 3.4011079e-09 2.7577841e-10 3.4298059e-10 9.5845648e-09 -515.78732 0 1473105 -515.78732 -515.78732 3.0208966e-09 2.0920197e-09 1.6079416e-09 5.3627284e-09 -515.78732 0 Loop time of 0.918672 on 1 procs for 690 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.786873447 -515.787315228 -515.787315228 Force two-norm initial, final = 0.563583 6.09801e-12 Force max component initial, final = 0.3768 4.23506e-12 Final line search alpha, max atom move = 1 4.23506e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8003 | 0.8003 | 0.8003 | 0.0 | 87.11 Neigh | 0.014614 | 0.014614 | 0.014614 | 0.0 | 1.59 Comm | 0.024467 | 0.024467 | 0.024467 | 0.0 | 2.66 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.08 Other | | 0.07841 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 1473105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473105 -515.68674 -515.68674 120.7117 323.23177 -404.87315 443.77647 -515.68674 0 1473200 -515.68779 -515.68779 2.0297771 -16.214318 15.545537 6.7581121 -515.68779 0 1473300 -515.68779 -515.68779 -0.85686653 -1.6421472 -1.7502142 0.82176187 -515.68779 0 1473400 -515.68779 -515.68779 0.19694063 0.67012792 0.84004294 -0.91934898 -515.68779 0 1473500 -515.68779 -515.68779 0.0044311067 0.025049341 0.060003756 -0.071759776 -515.68779 0 1473585 -515.68779 -515.68779 -7.8664066e-05 -9.8878767e-05 -0.000113438 -2.367543e-05 -515.68779 0 Loop time of 0.671555 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 = -515.68674168 -515.687794097 -515.687794097 Force two-norm initial, final = 0.55901 1.27343e-07 Force max component initial, final = 0.350499 8.9621e-08 Final line search alpha, max atom move = 1 8.9621e-08 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55808 | 0.55808 | 0.55808 | 0.0 | 83.10 Neigh | 0.039597 | 0.039597 | 0.039597 | 0.0 | 5.90 Comm | 0.019011 | 0.019011 | 0.019011 | 0.0 | 2.83 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.01 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.07 Other | | 0.05428 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24902 ave 24902 max 24902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24902 Ave neighs/atom = 214.672 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473585 -515.54676 -515.54676 164.50456 180.26415 -314.78219 628.03171 -515.54676 0 1473600 -515.54849 -515.54849 -12.683523 12.046273 -31.570568 -18.526274 -515.54849 0 1473700 -515.54882 -515.54882 -7.2959416 -8.7386565 -5.394798 -7.7543704 -515.54882 0 1473800 -515.54882 -515.54882 -1.2164172 -1.2657318 -1.1837227 -1.199797 -515.54882 0 1473900 -515.54882 -515.54882 -0.084416073 -0.045627796 -0.26196621 0.054345783 -515.54882 0 1474000 -515.54882 -515.54882 -0.00046480921 0.0010687416 0.0019642402 -0.0044274095 -515.54882 0 1474100 -515.54882 -515.54882 -5.0296934e-06 -3.8281053e-06 -4.3733652e-06 -6.8876099e-06 -515.54882 0 1474108 -515.54882 -515.54882 -0.00013151416 -0.00012395751 -0.00012479322 -0.00014579175 -515.54882 0 Loop time of 0.730904 on 1 procs for 523 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.54676433 -515.548822089 -515.548822089 Force two-norm initial, final = 0.609766 1.80892e-07 Force max component initial, final = 0.496083 1.1515e-07 Final line search alpha, max atom move = 1 1.1515e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60372 | 0.60372 | 0.60372 | 0.0 | 82.60 Neigh | 0.046691 | 0.046691 | 0.046691 | 0.0 | 6.39 Comm | 0.020961 | 0.020961 | 0.020961 | 0.0 | 2.87 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.08 Other | | 0.05882 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24893 ave 24893 max 24893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24893 Ave neighs/atom = 214.595 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474108 -515.37134 -515.37134 211.30642 39.419507 -213.79124 808.29099 -515.37134 0 1474200 -515.37479 -515.37479 -9.5894773 -2.0643337 -5.0993134 -21.604785 -515.37479 0 1474300 -515.3748 -515.3748 0.052297481 -3.407832 8.7884894 -5.2237649 -515.3748 0 1474400 -515.3748 -515.3748 -0.021640844 0.33882994 -0.092523729 -0.31122875 -515.3748 0 1474500 -515.3748 -515.3748 0.0093071298 -0.00019983027 0.010046671 0.018074549 -515.3748 0 1474600 -515.3748 -515.3748 0.00039268638 5.2825904e-05 0.00014885957 0.00097637367 -515.3748 0 1474698 -515.3748 -515.3748 9.725592e-07 1.1860549e-06 6.9515012e-07 1.0364726e-06 -515.3748 0 Loop time of 0.78418 on 1 procs for 590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.371341659 -515.374800476 -515.374800476 Force two-norm initial, final = 0.712941 1.37111e-09 Force max component initial, final = 0.63858 9.37331e-10 Final line search alpha, max atom move = 1 9.37331e-10 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66754 | 0.66754 | 0.66754 | 0.0 | 85.13 Neigh | 0.030093 | 0.030093 | 0.030093 | 0.0 | 3.84 Comm | 0.021518 | 0.021518 | 0.021518 | 0.0 | 2.74 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.08 Other | | 0.06432 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24881 ave 24881 max 24881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24881 Ave neighs/atom = 214.491 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 : 1474698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474698 -515.16865 -515.16865 265.61624 -74.383465 -109.65685 980.88905 -515.16865 0 1474700 -515.16889 -515.16889 134.91827 278.86215 294.05382 -168.16117 -515.16889 0 1474800 -515.17384 -515.17384 13.487456 25.798887 -1.8452498 16.50873 -515.17384 0 1474900 -515.17386 -515.17386 -1.3879911 -5.5993615 -0.73501134 2.1703995 -515.17386 0 1475000 -515.17387 -515.17387 -1.1122091 1.6562036 -1.8890999 -3.1037309 -515.17387 0 1475100 -515.17387 -515.17387 -0.033761156 -0.13045179 -0.17787627 0.2070446 -515.17387 0 1475200 -515.17387 -515.17387 0.015651316 -0.0040608333 0.058803019 -0.0077882376 -515.17387 0 1475300 -515.17387 -515.17387 -0.00028946203 -0.00049474131 -0.00017137358 -0.0002022712 -515.17387 0 1475400 -515.17387 -515.17387 9.6308208e-06 6.3266188e-07 8.1451633e-06 2.0114637e-05 -515.17387 0 1475500 -515.17387 -515.17387 6.7886659e-09 7.3320728e-08 5.4438866e-08 -1.073936e-07 -515.17387 0 1475527 -515.17387 -515.17387 5.1934008e-09 4.4782282e-09 6.7497973e-09 4.3521771e-09 -515.17387 0 Loop time of 1.07206 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.168651384 -515.173866677 -515.173866677 Force two-norm initial, final = 0.844446 1.78485e-11 Force max component initial, final = 0.775127 5.33541e-12 Final line search alpha, max atom move = 1 5.33541e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90208 | 0.90208 | 0.90208 | 0.0 | 84.14 Neigh | 0.053306 | 0.053306 | 0.053306 | 0.0 | 4.97 Comm | 0.029897 | 0.029897 | 0.029897 | 0.0 | 2.79 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.08 Other | | 0.08577 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475527 -514.95016 -514.95016 333.03885 -137.40773 -10.456005 1146.9803 -514.95016 0 1475600 -514.95735 -514.95735 -29.007238 -52.182341 -70.353541 35.514169 -514.95735 0 1475700 -514.95743 -514.95743 0.16219144 1.628915 -2.8458785 1.7035379 -514.95743 0 1475800 -514.95743 -514.95743 -0.27587264 -0.31832984 -0.16095754 -0.34833053 -514.95743 0 1475868 -514.95743 -514.95743 0.076171641 0.15969474 0.22754623 -0.15872605 -514.95743 0 Loop time of 0.489817 on 1 procs for 341 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 = -514.950160744 -514.957428553 -514.957428553 Force two-norm initial, final = 0.981917 0.00026957 Force max component initial, final = 0.90668 0.000179934 Final line search alpha, max atom move = 1 0.000179934 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40369 | 0.40369 | 0.40369 | 0.0 | 82.42 Neigh | 0.031356 | 0.031356 | 0.031356 | 0.0 | 6.40 Comm | 0.014191 | 0.014191 | 0.014191 | 0.0 | 2.90 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.08 Other | | 0.04014 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24803 ave 24803 max 24803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24803 Ave neighs/atom = 213.819 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475868 -514.72977 -514.72977 408.14058 -139.92326 73.837566 1290.5074 -514.72977 0 1475900 -514.73849 -514.73849 -30.96286 -48.180639 -39.204316 -5.503625 -514.73849 0 1476000 -514.73913 -514.73913 8.6375094 9.6738209 24.007811 -7.7691035 -514.73913 0 1476100 -514.73914 -514.73914 2.7396444 6.6867196 -1.9036192 3.4358328 -514.73914 0 1476200 -514.73914 -514.73914 -1.2408488 0.15045811 -2.2949186 -1.578086 -514.73914 0 1476300 -514.73914 -514.73914 -0.16466638 -0.093773855 -0.25123862 -0.14898668 -514.73914 0 1476400 -514.73914 -514.73914 -9.2502399e-05 -0.00020591736 0.00015495186 -0.00022654169 -514.73914 0 1476500 -514.73914 -514.73914 -4.5697374e-07 -1.3816388e-05 6.6582877e-05 -5.413741e-05 -514.73914 0 1476600 -514.73914 -514.73914 7.0432198e-08 7.2688411e-07 -3.5670759e-07 -1.5887993e-07 -514.73914 0 1476693 -514.73914 -514.73914 -1.7667831e-09 2.8783115e-09 -7.6856068e-09 -4.9305396e-10 -514.73914 0 Loop time of 1.10516 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.729769945 -514.739143599 -514.739143599 Force two-norm initial, final = 1.09964 7.45819e-12 Force max component initial, final = 1.0206 6.08084e-12 Final line search alpha, max atom move = 1 6.08084e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93446 | 0.93446 | 0.93446 | 0.0 | 84.55 Neigh | 0.047724 | 0.047724 | 0.047724 | 0.0 | 4.32 Comm | 0.03059 | 0.03059 | 0.03059 | 0.0 | 2.77 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.08 Other | | 0.09138 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24784 ave 24784 max 24784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24784 Ave neighs/atom = 213.655 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476693 -514.52184 -514.52184 472.94983 -91.704022 134.31279 1376.2407 -514.52184 0 1476700 -514.5282 -514.5282 -52.28387 -277.82002 -252.55877 373.52719 -514.5282 0 1476800 -514.53282 -514.53282 -12.488705 -52.467158 52.745629 -37.744587 -514.53282 0 1476900 -514.53288 -514.53288 2.7236105 2.3961126 0.95387757 4.8208414 -514.53288 0 1477000 -514.53288 -514.53288 -1.5724194 -0.98311296 -1.7074193 -2.0267259 -514.53288 0 1477100 -514.53288 -514.53288 0.76459084 1.6434351 0.13703488 0.51330254 -514.53288 0 1477200 -514.53288 -514.53288 -0.33363249 -0.48560625 -0.12667462 -0.38861661 -514.53288 0 1477300 -514.53288 -514.53288 0.49216435 0.77185982 0.18016377 0.52446945 -514.53288 0 1477400 -514.53288 -514.53288 -0.00048772014 0.21830922 -0.04244913 -0.17732325 -514.53288 0 1477500 -514.53288 -514.53288 0.00016723483 -0.00050850232 8.9023365e-05 0.00092118345 -514.53288 0 1477600 -514.53288 -514.53288 0.00019757611 0.00049476316 -0.00037574661 0.00047371177 -514.53288 0 1477700 -514.53288 -514.53288 4.0825865e-06 7.0408441e-06 3.3976197e-06 1.8092959e-06 -514.53288 0 1477800 -514.53288 -514.53288 5.760266e-08 1.759459e-07 -9.9747405e-08 9.6609488e-08 -514.53288 0 1477873 -514.53288 -514.53288 -1.1776698e-09 -3.9499465e-09 -5.7256943e-09 6.1426314e-09 -514.53288 0 Loop time of 1.54056 on 1 procs for 1180 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.521844228 -514.53287905 -514.53287905 Force two-norm initial, final = 1.16739 9.39179e-12 Force max component initial, final = 1.08906 4.86101e-12 Final line search alpha, max atom move = 1 4.86101e-12 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.317 | 1.317 | 1.317 | 0.0 | 85.49 Neigh | 0.051976 | 0.051976 | 0.051976 | 0.0 | 3.37 Comm | 0.042324 | 0.042324 | 0.042324 | 0.0 | 2.75 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.0012212 | 0.0012212 | 0.0012212 | 0.0 | 0.08 Other | | 0.1278 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24756 ave 24756 max 24756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24756 Ave neighs/atom = 213.414 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477873 -514.3386 -514.3386 515.94451 -6.5007185 169.86216 1384.4721 -514.3386 0 1477900 -514.34886 -514.34886 -320.35092 -452.49588 -404.86692 -103.68996 -514.34886 0 1478000 -514.35034 -514.35034 -8.3373075 -4.4467155 -9.5952241 -10.969983 -514.35034 0 1478100 -514.35036 -514.35036 -0.76043314 -2.249773 0.18836339 -0.21988982 -514.35036 0 1478200 -514.35036 -514.35036 0.34857967 0.6553367 0.46393306 -0.073530737 -514.35036 0 1478300 -514.35036 -514.35036 0.00022434812 0.00070180872 -0.00017206443 0.00014330006 -514.35036 0 1478400 -514.35036 -514.35036 1.4859625e-06 -3.2369181e-05 3.3727733e-05 3.0993358e-06 -514.35036 0 1478433 -514.35036 -514.35036 1.9861185e-05 1.8515069e-05 2.1415877e-05 1.9652608e-05 -514.35036 0 Loop time of 0.788786 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.338601145 -514.350358426 -514.350358426 Force two-norm initial, final = 1.17141 2.75947e-08 Force max component initial, final = 1.0964 1.69715e-08 Final line search alpha, max atom move = 1 1.69715e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64577 | 0.64577 | 0.64577 | 0.0 | 81.87 Neigh | 0.056634 | 0.056634 | 0.056634 | 0.0 | 7.18 Comm | 0.022758 | 0.022758 | 0.022758 | 0.0 | 2.89 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.07 Other | | 0.0629 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24740 ave 24740 max 24740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24740 Ave neighs/atom = 213.276 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478433 -514.18824 -514.18824 534.35897 101.96721 185.11112 1315.9986 -514.18824 0 1478500 -514.19918 -514.19918 -10.415056 169.09864 -188.6039 -11.7399 -514.19918 0 1478600 -514.19956 -514.19956 -1.3630051 5.3591081 -4.5694276 -4.8786959 -514.19956 0 1478700 -514.19956 -514.19956 -0.30854021 -2.0631684 0.02968695 1.1078608 -514.19956 0 1478800 -514.19956 -514.19956 0.0050662503 -0.0019762294 -0.014296496 0.031471477 -514.19956 0 1478900 -514.19956 -514.19956 4.4408271e-05 -0.00076254689 -0.00045352842 0.0013493001 -514.19956 0 1478937 -514.19956 -514.19956 0.00022425619 0.00045274608 0.0001167862 0.00010323627 -514.19956 0 Loop time of 0.666762 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 = -514.188236799 -514.199564345 -514.199564345 Force two-norm initial, final = 1.116 5.50214e-07 Force max component initial, final = 1.04308 3.59203e-07 Final line search alpha, max atom move = 1 3.59203e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54581 | 0.54581 | 0.54581 | 0.0 | 81.86 Neigh | 0.048392 | 0.048392 | 0.048392 | 0.0 | 7.26 Comm | 0.019382 | 0.019382 | 0.019382 | 0.0 | 2.91 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.07 Other | | 0.05257 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24736 ave 24736 max 24736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24736 Ave neighs/atom = 213.241 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478937 -514.07435 -514.07435 526.12544 213.02487 185.11867 1180.2328 -514.07435 0 1479000 -514.08344 -514.08344 106.57967 148.79999 151.1926 19.746412 -514.08344 0 1479100 -514.08411 -514.08411 1.633891 -0.82072153 9.0636774 -3.341283 -514.08411 0 1479200 -514.08411 -514.08411 -5.0231138 -4.2043188 -4.3292902 -6.5357325 -514.08411 0 1479300 -514.08412 -514.08412 2.388465 1.0092035 5.8864916 0.2697 -514.08412 0 1479400 -514.08412 -514.08412 0.35164346 0.2226147 -0.14698551 0.97930118 -514.08412 0 1479500 -514.08412 -514.08412 0.021182489 -0.01703651 0.013441202 0.067142774 -514.08412 0 1479600 -514.08412 -514.08412 0.0035936585 0.0059720831 -0.0011048571 0.0059137496 -514.08412 0 1479700 -514.08412 -514.08412 -2.4635909e-06 4.8379069e-05 7.829145e-05 -0.00013406129 -514.08412 0 1479800 -514.08412 -514.08412 8.2972859e-07 1.0475969e-06 7.5496785e-07 6.86621e-07 -514.08412 0 1479861 -514.08412 -514.08412 1.8800633e-09 8.1601313e-09 -1.633146e-09 -8.8679546e-10 -514.08412 0 Loop time of 1.23769 on 1 procs for 924 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.074346257 -514.084117468 -514.084117468 Force two-norm initial, final = 1.01233 1.4435e-11 Force max component initial, final = 0.936374 6.48006e-12 Final line search alpha, max atom move = 1 6.48006e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0265 | 1.0265 | 1.0265 | 0.0 | 82.94 Neigh | 0.074503 | 0.074503 | 0.074503 | 0.0 | 6.02 Comm | 0.035578 | 0.035578 | 0.035578 | 0.0 | 2.87 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.08 Other | | 0.09997 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24712 ave 24712 max 24712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24712 Ave neighs/atom = 213.034 Neighbor list builds = 124 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479861 -513.99592 -513.99592 479.86958 288.83615 166.91556 983.85704 -513.99592 0 1479900 -514.00231 -514.00231 21.750886 78.398122 51.679845 -64.825308 -514.00231 0 1480000 -514.00317 -514.00317 -10.655606 -21.323625 6.7600078 -17.403201 -514.00317 0 1480100 -514.00317 -514.00317 -0.22330421 -0.095481358 -0.22070752 -0.35372376 -514.00317 0 1480200 -514.00317 -514.00317 -0.28012073 -0.81202608 0.55080707 -0.5791432 -514.00317 0 1480300 -514.00317 -514.00317 0.038156187 0.057209857 0.047764645 0.009494059 -514.00317 0 1480301 -514.00317 -514.00317 -0.00085362149 -0.0020231818 -0.0014424103 0.00090472767 -514.00317 0 Loop time of 0.628483 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.995922778 -514.003174894 -514.003174894 Force two-norm initial, final = 0.862899 1.0916e-05 Force max component initial, final = 0.781342 3.04504e-06 Final line search alpha, max atom move = 1 3.04504e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5076 | 0.5076 | 0.5076 | 0.0 | 80.77 Neigh | 0.051561 | 0.051561 | 0.051561 | 0.0 | 8.20 Comm | 0.01853 | 0.01853 | 0.01853 | 0.0 | 2.95 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.08 Other | | 0.05018 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24690 ave 24690 max 24690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24690 Ave neighs/atom = 212.845 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480301 -513.94791 -513.94791 385.52309 292.418 128.8164 735.33485 -513.94791 0 1480400 -513.95205 -513.95205 14.739392 41.473378 -22.720906 25.465704 -513.95205 0 1480500 -513.95218 -513.95218 -1.6161119 -1.2544312 -1.6637671 -1.9301375 -513.95218 0 1480600 -513.95218 -513.95218 1.4231509 0.54637973 2.0363053 1.6867676 -513.95218 0 1480700 -513.95218 -513.95218 -0.32050555 -0.1664474 -0.39286292 -0.40220634 -513.95218 0 1480800 -513.95218 -513.95218 0.0047981836 0.0057568141 0.00284477 0.0057929668 -513.95218 0 1480888 -513.95218 -513.95218 2.007061e-05 -4.3843437e-05 1.7303013e-05 8.6752254e-05 -513.95218 0 Loop time of 0.803096 on 1 procs for 587 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.947910169 -513.952182908 -513.952182908 Force two-norm initial, final = 0.663232 1.39924e-07 Force max component initial, final = 0.58451 6.89685e-08 Final line search alpha, max atom move = 1 6.89685e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65282 | 0.65282 | 0.65282 | 0.0 | 81.29 Neigh | 0.060809 | 0.060809 | 0.060809 | 0.0 | 7.57 Comm | 0.023793 | 0.023793 | 0.023793 | 0.0 | 2.96 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.08 Other | | 0.06495 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24670 ave 24670 max 24670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24670 Ave neighs/atom = 212.672 Neighbor list builds = 99 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480888 -513.92342 -513.92342 246.87547 216.20572 76.074354 448.34633 -513.92342 0 1480900 -513.9243 -513.9243 -47.103149 -103.2974 -104.56487 66.552818 -513.9243 0 1481000 -513.92508 -513.92508 -20.106478 -8.240871 -15.341454 -36.73711 -513.92508 0 1481100 -513.92509 -513.92509 -0.77820382 -0.49353445 -2.1850376 0.34396055 -513.92509 0 1481200 -513.92509 -513.92509 0.091644561 -0.26718482 0.67039872 -0.12828021 -513.92509 0 1481300 -513.92509 -513.92509 0.00120512 0.0039541162 0.012857234 -0.013195991 -513.92509 0 1481400 -513.92509 -513.92509 -2.7536375e-05 -0.00020137631 0.00051606471 -0.00039729753 -513.92509 0 1481500 -513.92509 -513.92509 -1.7489893e-05 -2.4056091e-05 -1.0010374e-05 -1.8403215e-05 -513.92509 0 1481600 -513.92509 -513.92509 4.2399449e-09 -2.3914175e-08 1.3204744e-08 2.3429266e-08 -513.92509 0 1481605 -513.92509 -513.92509 -5.0565578e-09 -4.7828007e-09 -7.079328e-09 -3.3075446e-09 -513.92509 0 Loop time of 0.947944 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 = -513.923422959 -513.925094056 -513.925094056 Force two-norm initial, final = 0.415473 1.01588e-11 Force max component initial, final = 0.356649 5.63402e-12 Final line search alpha, max atom move = 1 5.63402e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79248 | 0.79248 | 0.79248 | 0.0 | 83.60 Neigh | 0.049269 | 0.049269 | 0.049269 | 0.0 | 5.20 Comm | 0.026976 | 0.026976 | 0.026976 | 0.0 | 2.85 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.08 Other | | 0.07831 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24653 ave 24653 max 24653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24653 Ave neighs/atom = 212.526 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481605 -513.9169 -513.9169 80.599218 83.292333 15.788313 142.71701 -513.9169 0 1481700 -513.91711 -513.91711 -1.0358424 -14.973488 27.957523 -16.091562 -513.91711 0 1481800 -513.91712 -513.91712 6.4329016 5.2133414 4.1387764 9.9465869 -513.91712 0 1481900 -513.91712 -513.91712 -1.4607066 4.7044999 -2.696852 -6.3897676 -513.91712 0 1482000 -513.91712 -513.91712 0.2852415 -0.29347289 1.1335574 0.015639983 -513.91712 0 1482100 -513.91712 -513.91712 0.40823096 0.36631153 0.37880046 0.47958087 -513.91712 0 1482165 -513.91712 -513.91712 0.00053420786 0.017715372 -0.051715113 0.035602365 -513.91712 0 Loop time of 0.706895 on 1 procs for 560 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.916900395 -513.917123165 -513.917123165 Force two-norm initial, final = 0.137886 7.2981e-05 Force max component initial, final = 0.113581 4.11638e-05 Final line search alpha, max atom move = 1 4.11638e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58505 | 0.58505 | 0.58505 | 0.0 | 82.76 Neigh | 0.044076 | 0.044076 | 0.044076 | 0.0 | 6.24 Comm | 0.020564 | 0.020564 | 0.020564 | 0.0 | 2.91 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.07 Other | | 0.05657 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24098 ave 24098 max 24098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24098 Ave neighs/atom = 207.741 Neighbor list builds = 81 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 : 1482165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482165 -513.92628 -513.92628 -94.316183 -70.624821 -46.602376 -165.72135 -513.92628 0 1482200 -513.92649 -513.92649 -14.123777 -39.46695 4.3955335 -7.2999136 -513.92649 0 1482300 -513.92655 -513.92655 7.6303348 2.1772056 14.615724 6.0980751 -513.92655 0 1482400 -513.92656 -513.92656 -1.3071049 -5.4494682 -3.2573328 4.7854864 -513.92656 0 1482500 -513.92656 -513.92656 -0.76528383 -1.5826931 1.9751024 -2.6882608 -513.92656 0 1482600 -513.92656 -513.92656 1.1727996 1.6793258 0.49952026 1.3395527 -513.92656 0 1482700 -513.92656 -513.92656 0.75659174 1.3015365 0.57328081 0.39495788 -513.92656 0 1482800 -513.92656 -513.92656 0.58766641 1.0179375 0.25991066 0.48515112 -513.92656 0 1482900 -513.92656 -513.92656 0.069483572 -0.075865298 0.121378 0.16293802 -513.92656 0 1483000 -513.92656 -513.92656 -0.014655674 0.012325989 0.048733666 -0.10502668 -513.92656 0 1483100 -513.92656 -513.92656 0.00042636601 0.00039013683 0.00024908112 0.00063988007 -513.92656 0 1483200 -513.92656 -513.92656 -0.00050868723 -0.00020701899 -0.00069116203 -0.00062788068 -513.92656 0 1483300 -513.92656 -513.92656 7.2561706e-07 -1.3049817e-06 -9.7419443e-07 4.4560273e-06 -513.92656 0 1483400 -513.92656 -513.92656 1.7582632e-08 1.3856059e-08 3.1367798e-08 7.5240382e-09 -513.92656 0 1483406 -513.92656 -513.92656 2.6011009e-08 2.7360281e-08 2.626768e-08 2.4405065e-08 -513.92656 0 Loop time of 1.65401 on 1 procs for 1241 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.92627609 -513.926560112 -513.926560112 Force two-norm initial, final = 0.154503 4.62705e-11 Force max component initial, final = 0.131909 2.17746e-11 Final line search alpha, max atom move = 1 2.17746e-11 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.391 | 1.391 | 1.391 | 0.0 | 84.10 Neigh | 0.076153 | 0.076153 | 0.076153 | 0.0 | 4.60 Comm | 0.047022 | 0.047022 | 0.047022 | 0.0 | 2.84 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.02 Modify | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 0.08 Other | | 0.1383 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24657 ave 24657 max 24657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24657 Ave neighs/atom = 212.56 Neighbor list builds = 126 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483406 -513.95349 -513.95349 -260.56506 -208.48808 -106.90452 -466.30259 -513.95349 0 1483500 -513.95529 -513.95529 -13.10834 -16.43535 -44.921217 22.031547 -513.95529 0 1483600 -513.95533 -513.95533 -6.4211177 2.5539916 -12.161101 -9.6562435 -513.95533 0 1483700 -513.95533 -513.95533 -5.5386741 -11.405946 -7.483472 2.2733958 -513.95533 0 1483800 -513.95534 -513.95534 -0.041856595 -0.26963335 0.1072939 0.036769669 -513.95534 0 1483900 -513.95534 -513.95534 0.0074334252 0.023047838 0.015224494 -0.015972056 -513.95534 0 1483923 -513.95534 -513.95534 -0.00089419613 -0.0008870909 -0.00086046947 -0.00093502802 -513.95534 0 Loop time of 0.726704 on 1 procs for 517 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.953490574 -513.95533553 -513.95533553 Force two-norm initial, final = 0.430289 1.40346e-06 Force max component initial, final = 0.371097 7.4405e-07 Final line search alpha, max atom move = 1 7.4405e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58355 | 0.58355 | 0.58355 | 0.0 | 80.30 Neigh | 0.062564 | 0.062564 | 0.062564 | 0.0 | 8.61 Comm | 0.021858 | 0.021858 | 0.021858 | 0.0 | 3.01 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.08 Other | | 0.05808 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24701 ave 24701 max 24701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24701 Ave neighs/atom = 212.94 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483923 -514.00387 -514.00387 -401.69799 -295.74421 -160.96618 -748.38358 -514.00387 0 1484000 -514.00819 -514.00819 -61.083617 -49.101329 -114.25141 -19.898108 -514.00819 0 1484100 -514.00842 -514.00842 5.2683736 -4.4125769 7.9330483 12.284649 -514.00842 0 1484200 -514.00843 -514.00843 -2.0764887 2.2700013 -0.43840427 -8.0610632 -514.00843 0 1484300 -514.00843 -514.00843 0.14938124 0.74532249 -0.24376619 -0.053412577 -514.00843 0 1484400 -514.00843 -514.00843 0.088245322 0.28527071 -0.11249096 0.091956211 -514.00843 0 1484500 -514.00843 -514.00843 0.018169955 -0.021329561 0.10835869 -0.032519267 -514.00843 0 Loop time of 0.794968 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 = -514.003866922 -514.008426801 -514.008426801 Force two-norm initial, final = 0.677512 0.000125785 Force max component initial, final = 0.595291 8.61312e-05 Final line search alpha, max atom move = 1 8.61312e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63935 | 0.63935 | 0.63935 | 0.0 | 80.42 Neigh | 0.065411 | 0.065411 | 0.065411 | 0.0 | 8.23 Comm | 0.024477 | 0.024477 | 0.024477 | 0.0 | 3.08 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.08 Other | | 0.06499 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24717 ave 24717 max 24717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24717 Ave neighs/atom = 213.078 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484500 -514.08434 -514.08434 -507.60999 -315.19863 -202.51587 -1005.1155 -514.08434 0 1484600 -514.09198 -514.09198 -20.803197 -41.881061 -61.358142 40.829613 -514.09198 0 1484700 -514.09212 -514.09212 2.9826043 1.4973433 -6.3045065 13.754976 -514.09212 0 1484800 -514.09213 -514.09213 2.7943335 6.0977248 0.3757447 1.909531 -514.09213 0 1484900 -514.09213 -514.09213 0.70909452 2.8439731 -1.5179986 0.80130904 -514.09213 0 1485000 -514.09213 -514.09213 -0.25460535 -0.93329228 0.55699858 -0.38752236 -514.09213 0 1485100 -514.09213 -514.09213 -0.05303775 -0.1960962 0.18730398 -0.15032103 -514.09213 0 1485200 -514.09213 -514.09213 -0.057756687 -0.37519832 -0.13320643 0.33513469 -514.09213 0 1485300 -514.09213 -514.09213 -0.0010449022 -0.0013959899 -0.0013006185 -0.00043809822 -514.09213 0 1485400 -514.09213 -514.09213 -6.3579951e-06 -5.0407496e-06 -1.0662409e-05 -3.3708266e-06 -514.09213 0 1485500 -514.09213 -514.09213 -6.5736586e-08 7.6462154e-07 -4.3779023e-07 -5.2404107e-07 -514.09213 0 1485600 -514.09213 -514.09213 2.2708273e-08 5.9174177e-08 9.5016825e-09 -5.5104078e-10 -514.09213 0 1485666 -514.09213 -514.09213 -4.3190943e-09 -6.1431851e-09 -1.0161706e-09 -5.7979273e-09 -514.09213 0 Loop time of 1.54992 on 1 procs for 1166 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.084340038 -514.092132843 -514.092132843 Force two-norm initial, final = 0.887783 8.91626e-12 Force max component initial, final = 0.798896 4.8786e-12 Final line search alpha, max atom move = 1 4.8786e-12 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2853 | 1.2853 | 1.2853 | 0.0 | 82.93 Neigh | 0.08898 | 0.08898 | 0.08898 | 0.0 | 5.74 Comm | 0.045361 | 0.045361 | 0.045361 | 0.0 | 2.93 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.02 Modify | 0.0012987 | 0.0012987 | 0.0012987 | 0.0 | 0.08 Other | | 0.1287 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24739 ave 24739 max 24739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24739 Ave neighs/atom = 213.267 Neighbor list builds = 156 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485666 -514.20093 -514.20093 -579.77204 -273.26878 -224.85465 -1241.1927 -514.20093 0 1485700 -514.21006 -514.21006 57.606029 -47.408682 84.144121 136.08265 -514.21006 0 1485800 -514.21182 -514.21182 23.619235 22.222656 10.358337 38.276711 -514.21182 0 1485900 -514.21184 -514.21184 -2.0795835 -6.8241922 -1.0087006 1.5941424 -514.21184 0 1486000 -514.21184 -514.21184 -0.33631741 -1.0746384 -3.1925359 3.2582221 -514.21184 0 1486100 -514.21184 -514.21184 0.81606494 0.33406382 0.6788213 1.4353097 -514.21184 0 1486200 -514.21184 -514.21184 -0.07757684 -0.099720704 -0.19179307 0.058783257 -514.21184 0 1486300 -514.21184 -514.21184 -0.037570884 -0.02888965 -0.034884036 -0.048938967 -514.21184 0 1486304 -514.21184 -514.21184 -0.0099824414 -0.034147545 -0.023336615 0.027536836 -514.21184 0 Loop time of 0.897066 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.200934128 -514.211844849 -514.211844849 Force two-norm initial, final = 1.07024 5.32391e-05 Force max component initial, final = 0.985603 2.70888e-05 Final line search alpha, max atom move = 1 2.70888e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72231 | 0.72231 | 0.72231 | 0.0 | 80.52 Neigh | 0.073624 | 0.073624 | 0.073624 | 0.0 | 8.21 Comm | 0.027322 | 0.027322 | 0.027322 | 0.0 | 3.05 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.07 Other | | 0.073 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24763 ave 24763 max 24763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24763 Ave neighs/atom = 213.474 Neighbor list builds = 118 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486304 -514.35675 -514.35675 -619.7846 -189.5177 -226.34775 -1443.4883 -514.35675 0 1486400 -514.36983 -514.36983 -22.159014 -31.042798 -23.276387 -12.157856 -514.36983 0 1486500 -514.36992 -514.36992 -12.189313 -5.5995703 -17.206693 -13.761675 -514.36992 0 1486600 -514.36992 -514.36992 1.857846 3.750373 -1.605099 3.4282641 -514.36992 0 1486700 -514.36993 -514.36993 0.027891959 -0.59244975 0.53079902 0.14532661 -514.36993 0 1486800 -514.36993 -514.36993 -6.4049695e-05 -6.3036142e-05 -5.9376611e-05 -6.9736331e-05 -514.36993 0 1486847 -514.36993 -514.36993 3.9642927e-06 6.2229806e-06 6.429854e-06 -7.5995648e-07 -514.36993 0 Loop time of 0.74238 on 1 procs for 543 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.356746898 -514.369925312 -514.369925312 Force two-norm initial, final = 1.2228 1.99435e-08 Force max component initial, final = 1.14504 5.09593e-09 Final line search alpha, max atom move = 1 5.09593e-09 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59832 | 0.59832 | 0.59832 | 0.0 | 80.60 Neigh | 0.06105 | 0.06105 | 0.06105 | 0.0 | 8.22 Comm | 0.022571 | 0.022571 | 0.022571 | 0.0 | 3.04 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.08 Other | | 0.05977 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24779 ave 24779 max 24779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24779 Ave neighs/atom = 213.612 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486847 -514.55001 -514.55001 -626.70675 -90.515602 -208.83478 -1580.7699 -514.55001 0 1486900 -514.56339 -514.56339 2.8754502 30.113609 17.298855 -38.786114 -514.56339 0 1487000 -514.56397 -514.56397 19.485767 20.123149 30.720672 7.6134805 -514.56397 0 1487100 -514.56399 -514.56399 -0.38219988 1.2093792 -9.2359667 6.8799878 -514.56399 0 1487200 -514.56399 -514.56399 0.15828436 -2.2757356 0.24986691 2.5007218 -514.56399 0 1487300 -514.56399 -514.56399 0.12900487 0.20723316 -0.5095034 0.68928485 -514.56399 0 1487389 -514.56399 -514.56399 0.029378461 0.041447203 0.020492185 0.026195997 -514.56399 0 Loop time of 0.712201 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.550010885 -514.563987668 -514.563987668 Force two-norm initial, final = 1.326 4.5177e-05 Force max component initial, final = 1.25263 3.28091e-05 Final line search alpha, max atom move = 1 3.28091e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57594 | 0.57594 | 0.57594 | 0.0 | 80.87 Neigh | 0.056545 | 0.056545 | 0.056545 | 0.0 | 7.94 Comm | 0.021957 | 0.021957 | 0.021957 | 0.0 | 3.08 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.08 Other | | 0.05709 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776 ave 4776 max 4776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487389 -514.77304 -514.77304 -597.42071 3.9532322 -168.84875 -1627.3666 -514.77304 0 1487400 -514.78203 -514.78203 -52.473953 -65.674443 -183.49945 91.752036 -514.78203 0 1487500 -514.78602 -514.78602 0.89370777 48.328695 -13.97876 -31.668811 -514.78602 0 1487600 -514.78621 -514.78621 3.906697 4.5190298 6.8382517 0.3628094 -514.78621 0 1487700 -514.78621 -514.78621 0.79557405 0.23122905 -0.62024134 2.7757344 -514.78621 0 1487800 -514.78621 -514.78621 0.10104159 -0.2057124 0.35138295 0.15745423 -514.78621 0 1487900 -514.78621 -514.78621 0.0023442202 -0.016669763 0.0095191612 0.014183263 -514.78621 0 1488000 -514.78621 -514.78621 -0.0019209038 -0.0026342289 -0.00089469913 -0.0022337834 -514.78621 0 1488035 -514.78621 -514.78621 0.00023990669 0.00056777482 0.0013308497 -0.0011789045 -514.78621 0 Loop time of 0.9051 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 = -514.773041836 -514.78621195 -514.78621195 Force two-norm initial, final = 1.35912 1.52612e-06 Force max component initial, final = 1.28832 1.05289e-06 Final line search alpha, max atom move = 1 1.05289e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73034 | 0.73034 | 0.73034 | 0.0 | 80.69 Neigh | 0.072783 | 0.072783 | 0.072783 | 0.0 | 8.04 Comm | 0.027354 | 0.027354 | 0.027354 | 0.0 | 3.02 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.07 Other | | 0.07381 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 124 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488035 -515.01292 -515.01292 -533.37957 76.75018 -101.7256 -1575.1633 -515.01292 0 1488100 -515.02363 -515.02363 47.045494 191.23194 171.23837 -221.33383 -515.02363 0 1488200 -515.02404 -515.02404 -2.5417996 2.5437 -21.088373 10.919274 -515.02404 0 1488300 -515.02407 -515.02407 1.5807968 2.2748979 4.2462344 -1.7787419 -515.02407 0 1488400 -515.02407 -515.02407 0.0059652193 -0.0049624594 0.031877689 -0.0090195718 -515.02407 0 1488500 -515.02407 -515.02407 0.0055406085 -0.030157309 0.077347075 -0.030567941 -515.02407 0 1488600 -515.02407 -515.02407 0.0011910749 0.00034135708 -0.00056456677 0.0037964345 -515.02407 0 1488700 -515.02407 -515.02407 0.00027003849 0.00018241545 0.00045393203 0.00017376797 -515.02407 0 1488800 -515.02407 -515.02407 5.8970941e-06 4.1225687e-06 7.8718551e-06 5.6968586e-06 -515.02407 0 1488888 -515.02407 -515.02407 -6.7691983e-09 -1.2363039e-08 -6.2331329e-09 -1.7114226e-09 -515.02407 0 Loop time of 1.16634 on 1 procs for 853 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.012921449 -515.024069429 -515.024069429 Force two-norm initial, final = 1.31401 2.24175e-11 Force max component initial, final = 1.24598 9.77124e-12 Final line search alpha, max atom move = 1 9.77124e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9555 | 0.9555 | 0.9555 | 0.0 | 81.92 Neigh | 0.079046 | 0.079046 | 0.079046 | 0.0 | 6.78 Comm | 0.034397 | 0.034397 | 0.034397 | 0.0 | 2.95 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.08 Other | | 0.0963 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24834 ave 24834 max 24834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24834 Ave neighs/atom = 214.086 Neighbor list builds = 128 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488888 -515.25382 -515.25382 -445.42245 108.54813 -9.115875 -1435.6996 -515.25382 0 1488900 -515.26043 -515.26043 125.12714 207.08178 154.76983 13.529817 -515.26043 0 1489000 -515.26224 -515.26224 6.5669049 -62.889302 -14.535438 97.125455 -515.26224 0 1489100 -515.26236 -515.26236 1.653738 15.772866 3.0651206 -13.876773 -515.26236 0 1489200 -515.26237 -515.26237 1.169764 1.6000148 1.4703988 0.43887836 -515.26237 0 1489300 -515.26237 -515.26237 -0.018120558 0.69890826 -0.94884833 0.1955784 -515.26237 0 1489400 -515.26237 -515.26237 0.10895382 -0.078621517 0.25593267 0.1495503 -515.26237 0 1489493 -515.26237 -515.26237 -0.003761095 0.014479086 -0.037978556 0.012216185 -515.26237 0 Loop time of 0.852682 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 = -515.253817678 -515.262369899 -515.262369899 Force two-norm initial, final = 1.19898 3.60553e-05 Force max component initial, final = 1.13494 3.00109e-05 Final line search alpha, max atom move = 1 3.00109e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67037 | 0.67037 | 0.67037 | 0.0 | 78.62 Neigh | 0.087809 | 0.087809 | 0.087809 | 0.0 | 10.30 Comm | 0.026379 | 0.026379 | 0.026379 | 0.0 | 3.09 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.07 Other | | 0.06737 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24842 ave 24842 max 24842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24842 Ave neighs/atom = 214.155 Neighbor list builds = 152 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489493 -515.47978 -515.47978 -348.6579 86.57801 100.52797 -1233.0797 -515.47978 0 1489500 -515.48374 -515.48374 74.444894 -160.50213 -19.078669 402.91548 -515.48374 0 1489600 -515.48572 -515.48572 -36.236478 -29.438236 -32.674731 -46.596468 -515.48572 0 1489700 -515.48575 -515.48575 1.6601613 -6.0118641 1.0002399 9.9921081 -515.48575 0 1489800 -515.48575 -515.48575 -0.75996769 -0.16847931 -1.0322976 -1.0791262 -515.48575 0 1489900 -515.48575 -515.48575 -0.29101662 -0.42246267 -0.21296326 -0.23762393 -515.48575 0 1490000 -515.48575 -515.48575 -0.00041657614 0.045346532 -0.0028913216 -0.043704939 -515.48575 0 1490100 -515.48575 -515.48575 -0.00093301528 -0.0017437938 -0.00050880037 -0.00054645169 -515.48575 0 1490198 -515.48575 -515.48575 -1.905242e-07 1.0250394e-05 -2.3750823e-06 -8.4468838e-06 -515.48575 0 Loop time of 0.906032 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 = energy tolerance Energy initial, next-to-last, final = -515.479784277 -515.485749804 -515.485749804 Force two-norm initial, final = 1.03459 5.81166e-08 Force max component initial, final = 0.974319 1.33784e-08 Final line search alpha, max atom move = 1 1.33784e-08 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75605 | 0.75605 | 0.75605 | 0.0 | 83.45 Neigh | 0.046481 | 0.046481 | 0.046481 | 0.0 | 5.13 Comm | 0.02612 | 0.02612 | 0.02612 | 0.0 | 2.88 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.08 Other | | 0.07647 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490198 -515.67708 -515.67708 -257.94774 9.5244424 214.59101 -997.95866 -515.67708 0 1490200 -515.6773 -515.6773 -175.88901 -251.43531 -283.36091 7.1291859 -515.6773 0 1490300 -515.68084 -515.68084 1.3679795 -1.608028 0.044556985 5.6674094 -515.68084 0 1490400 -515.68086 -515.68086 -0.14910245 3.9889008 -2.5263979 -1.9098102 -515.68086 0 1490500 -515.68086 -515.68086 0.0046565405 0.036775593 0.025704288 -0.04851026 -515.68086 0 1490600 -515.68086 -515.68086 -7.2455154e-05 -0.0014837761 0.00016782062 0.00109859 -515.68086 0 1490700 -515.68086 -515.68086 3.2710259e-07 3.5484188e-07 2.8771043e-07 3.3875547e-07 -515.68086 0 1490742 -515.68086 -515.68086 4.38278e-08 3.7691746e-08 4.1318278e-08 5.2473376e-08 -515.68086 0 Loop time of 0.660498 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 = -515.677082942 -515.680856572 -515.680856572 Force two-norm initial, final = 0.852097 7.78932e-11 Force max component initial, final = 0.788288 4.14557e-11 Final line search alpha, max atom move = 1 4.14557e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54112 | 0.54112 | 0.54112 | 0.0 | 81.93 Neigh | 0.046094 | 0.046094 | 0.046094 | 0.0 | 6.98 Comm | 0.019739 | 0.019739 | 0.019739 | 0.0 | 2.99 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.08 Other | | 0.05291 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 214.207 Neighbor list builds = 83 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490742 -515.83569 -515.83569 -180.58915 -110.19647 322.51193 -754.08293 -515.83569 0 1490800 -515.83777 -515.83777 -15.882784 -23.079283 -21.629546 -2.9395222 -515.83777 0 1490900 -515.83782 -515.83782 2.1021193 2.901684 2.4387965 0.96587736 -515.83782 0 1491000 -515.83782 -515.83782 -1.5872494 1.330574 -1.77866 -4.3136623 -515.83782 0 1491100 -515.83782 -515.83782 -0.035432605 0.12946054 -0.26996767 0.034209325 -515.83782 0 1491149 -515.83782 -515.83782 0.092070393 0.10667271 0.12131776 0.048220708 -515.83782 0 Loop time of 0.524888 on 1 procs for 407 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.83569155 -515.83781832 -515.83781832 Force two-norm initial, final = 0.687437 0.000146759 Force max component initial, final = 0.595528 9.57837e-05 Final line search alpha, max atom move = 1 9.57837e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43195 | 0.43195 | 0.43195 | 0.0 | 82.29 Neigh | 0.03393 | 0.03393 | 0.03393 | 0.0 | 6.46 Comm | 0.015459 | 0.015459 | 0.015459 | 0.0 | 2.95 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.08 Other | | 0.04301 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24860 ave 24860 max 24860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24860 Ave neighs/atom = 214.31 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 : 1491149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491149 -515.94993 -515.94993 -117.87263 -251.67029 416.12325 -518.07085 -515.94993 0 1491200 -515.95093 -515.95093 -21.62998 -15.041507 -47.232624 -2.6158081 -515.95093 0 1491300 -515.95096 -515.95096 -1.3203456 -1.1820714 -2.332711 -0.44625448 -515.95096 0 1491400 -515.95096 -515.95096 0.24807809 0.37008775 -0.54538951 0.91953605 -515.95096 0 1491500 -515.95096 -515.95096 0.24202216 0.22640649 0.042014461 0.45764553 -515.95096 0 1491600 -515.95096 -515.95096 0.002436334 0.0038089561 -0.0023874611 0.005887507 -515.95096 0 1491700 -515.95096 -515.95096 0.000142129 0.00027710521 -2.6011887e-05 0.00017529367 -515.95096 0 1491800 -515.95096 -515.95096 3.2595101e-07 1.2035855e-06 -6.9320302e-07 4.6747057e-07 -515.95096 0 1491900 -515.95096 -515.95096 -1.2851251e-07 -4.6088139e-07 2.8280325e-07 -2.0745939e-07 -515.95096 0 1492000 -515.95096 -515.95096 -2.4880279e-09 -2.5862126e-08 1.4329217e-08 4.0688249e-09 -515.95096 0 1492014 -515.95096 -515.95096 1.6462784e-08 3.2368305e-08 -3.6259435e-09 2.0645992e-08 -515.95096 0 Loop time of 1.11243 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.949930796 -515.95096176 -515.95096176 Force two-norm initial, final = 0.580737 3.21244e-11 Force max component initial, final = 0.409088 2.55596e-11 Final line search alpha, max atom move = 1 2.55596e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94714 | 0.94714 | 0.94714 | 0.0 | 85.14 Neigh | 0.037505 | 0.037505 | 0.037505 | 0.0 | 3.37 Comm | 0.03141 | 0.03141 | 0.03141 | 0.0 | 2.82 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.08 Other | | 0.0953 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492014 -516.01851 -516.01851 -68.024622 -391.47872 488.87509 -301.47023 -516.01851 0 1492100 -516.01891 -516.01891 8.7788484 18.792064 11.643375 -4.0988938 -516.01891 0 1492200 -516.01892 -516.01892 3.4575197 5.860412 3.0739029 1.4382442 -516.01892 0 1492300 -516.01892 -516.01892 3.9005722 5.4877904 4.7589744 1.4549517 -516.01892 0 1492400 -516.01893 -516.01893 -2.0727508 0.3100003 -1.894259 -4.6339938 -516.01893 0 1492500 -516.01893 -516.01893 0.012319275 0.016758108 0.017704418 0.0024952989 -516.01893 0 1492600 -516.01893 -516.01893 0.0011340856 0.0010720932 0.0011613821 0.0011687814 -516.01893 0 1492700 -516.01893 -516.01893 3.7430139e-07 1.7114196e-07 9.3630888e-08 8.5813133e-07 -516.01893 0 1492787 -516.01893 -516.01893 -1.0343433e-08 2.9951544e-08 3.0502884e-08 -9.1484728e-08 -516.01893 0 Loop time of 0.973256 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.01851295 -516.018926555 -516.018926555 Force two-norm initial, final = 0.556014 1.07282e-10 Force max component initial, final = 0.386005 7.22391e-11 Final line search alpha, max atom move = 1 7.22391e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82543 | 0.82543 | 0.82543 | 0.0 | 84.81 Neigh | 0.037202 | 0.037202 | 0.037202 | 0.0 | 3.82 Comm | 0.027564 | 0.027564 | 0.027564 | 0.0 | 2.83 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.08 Other | | 0.08209 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24908 ave 24908 max 24908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24908 Ave neighs/atom = 214.724 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492787 -516.04413 -516.04413 -26.721843 -506.91755 537.36826 -110.61624 -516.04413 0 1492800 -516.04428 -516.04428 1.9540017 12.809299 -6.8650646 -0.082229611 -516.04428 0 1492900 -516.04429 -516.04429 -2.6972972 -2.0040744 -4.1552271 -1.9325901 -516.04429 0 1493000 -516.04429 -516.04429 -0.93108267 -1.0491069 -0.50517197 -1.2389691 -516.04429 0 1493100 -516.04429 -516.04429 -0.69854978 -0.56901171 -0.3896504 -1.1369872 -516.04429 0 1493200 -516.04429 -516.04429 0.059104511 0.050747009 0.065322904 0.06124362 -516.04429 0 1493208 -516.04429 -516.04429 0.013319374 0.14908938 -0.16693151 0.057800257 -516.04429 0 Loop time of 0.540159 on 1 procs for 421 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.044127972 -516.044287145 -516.044287145 Force two-norm initial, final = 0.590823 0.000183858 Force max component initial, final = 0.424277 0.000131763 Final line search alpha, max atom move = 1 0.000131763 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47041 | 0.47041 | 0.47041 | 0.0 | 87.09 Neigh | 0.0067871 | 0.0067871 | 0.0067871 | 0.0 | 1.26 Comm | 0.014943 | 0.014943 | 0.014943 | 0.0 | 2.77 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.09 Other | | 0.04745 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 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 : 1493208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493208 -516.03269 -516.03269 9.5781596 -580.51391 559.02924 50.219154 -516.03269 0 1493300 -516.03283 -516.03283 1.1954712 1.6310929 1.7755031 0.17981766 -516.03283 0 1493400 -516.03283 -516.03283 0.00094657633 0.0038613345 -0.0028508663 0.0018292607 -516.03283 0 1493479 -516.03283 -516.03283 -3.6766072e-05 0.00042028618 -8.23933e-05 -0.0004481911 -516.03283 0 Loop time of 0.342884 on 1 procs for 271 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 = -516.032690244 -516.032832582 -516.032832582 Force two-norm initial, final = 0.637822 4.94224e-07 Force max component initial, final = 0.458336 3.53858e-07 Final line search alpha, max atom move = 1 3.53858e-07 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30029 | 0.30029 | 0.30029 | 0.0 | 87.58 Neigh | 0.0031958 | 0.0031958 | 0.0031958 | 0.0 | 0.93 Comm | 0.0092881 | 0.0092881 | 0.0092881 | 0.0 | 2.71 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.08 Other | | 0.02978 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24919 ave 24919 max 24919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24919 Ave neighs/atom = 214.819 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 : 1493479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493479 -516.05262 -516.05262 -18.537396 -4.9115795 34.913686 -85.614294 -516.05262 0 1493500 -516.05264 -516.05264 3.3017807 4.733762 3.8200474 1.3515327 -516.05264 0 1493600 -516.05264 -516.05264 -0.6149527 0.72250683 0.028941748 -2.5963067 -516.05264 0 1493700 -516.05264 -516.05264 -0.93934213 -0.71960904 -0.6525186 -1.4458987 -516.05264 0 1493800 -516.05264 -516.05264 -0.082831053 0.19180986 0.07745928 -0.5177623 -516.05264 0 1493900 -516.05264 -516.05264 0.0020208677 0.0029672351 0.0020595599 0.0010358081 -516.05264 0 1494000 -516.05264 -516.05264 0.00040663973 0.00048926103 0.00097169984 -0.00024104168 -516.05264 0 1494100 -516.05264 -516.05264 2.8109555e-05 1.9868497e-05 7.5244255e-06 5.6935743e-05 -516.05264 0 1494200 -516.05264 -516.05264 2.9279546e-07 1.217692e-06 -5.9472581e-07 2.5542022e-07 -516.05264 0 1494300 -516.05264 -516.05264 -2.0745245e-09 2.1952187e-09 -4.2636385e-11 -8.3761559e-09 -516.05264 0 1494364 -516.05264 -516.05264 -1.3399116e-08 -2.7472561e-08 -3.711773e-10 -1.2353611e-08 -516.05264 0 Loop time of 1.10852 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 = -516.052615131 -516.052642574 -516.052642574 Force two-norm initial, final = 0.07741 2.39311e-11 Force max component initial, final = 0.0675958 2.16905e-11 Final line search alpha, max atom move = 1 2.16905e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97519 | 0.97519 | 0.97519 | 0.0 | 87.97 Neigh | 0.0040889 | 0.0040889 | 0.0040889 | 0.0 | 0.37 Comm | 0.029821 | 0.029821 | 0.029821 | 0.0 | 2.69 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.08 Other | | 0.09829 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494364 -516.01547 -516.01547 42.486951 -605.04891 567.55353 164.95623 -516.01547 0 1494400 -516.0157 -516.0157 0.95631616 4.3935806 -0.24814986 -1.2764823 -516.0157 0 1494500 -516.0157 -516.0157 1.6955275 -0.99973826 5.7880772 0.29824368 -516.0157 0 1494600 -516.0157 -516.0157 0.0023300174 -0.057680331 0.077598984 -0.0129286 -516.0157 0 1494700 -516.0157 -516.0157 0.15757232 0.032713256 0.18466872 0.25533498 -516.0157 0 1494723 -516.0157 -516.0157 0.0026452532 -0.010338616 -0.002541256 0.020815631 -516.0157 0 Loop time of 0.454793 on 1 procs for 359 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 = -516.015468571 -516.015701019 -516.015701019 Force two-norm initial, final = 0.669598 3.15629e-05 Force max component initial, final = 0.477705 1.64341e-05 Final line search alpha, max atom move = 1 1.64341e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38879 | 0.38879 | 0.38879 | 0.0 | 85.49 Neigh | 0.013683 | 0.013683 | 0.013683 | 0.0 | 3.01 Comm | 0.012714 | 0.012714 | 0.012714 | 0.0 | 2.80 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.08 Other | | 0.03916 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24927 ave 24927 max 24927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24927 Ave neighs/atom = 214.888 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 : 1494723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494723 -515.95854 -515.95854 76.582384 -570.48459 535.11682 265.11492 -515.95854 0 1494800 -515.9589 -515.9589 4.5143972 3.9541617 5.1644479 4.4245822 -515.9589 0 1494900 -515.9589 -515.9589 1.7224579 3.7308215 2.1362171 -0.69966481 -515.9589 0 1495000 -515.9589 -515.9589 0.77235637 0.52869442 1.3715672 0.41680746 -515.9589 0 1495100 -515.9589 -515.9589 -1.4439881 -1.5738632 -1.4622036 -1.2958974 -515.9589 0 1495173 -515.9589 -515.9589 -0.17609624 -0.21203785 -0.074805437 -0.24144545 -515.9589 0 Loop time of 0.575022 on 1 procs for 450 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.958543825 -515.958901272 -515.958901272 Force two-norm initial, final = 0.656423 0.000261368 Force max component initial, final = 0.450426 0.000190625 Final line search alpha, max atom move = 1 0.000190625 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50042 | 0.50042 | 0.50042 | 0.0 | 87.03 Neigh | 0.0088313 | 0.0088313 | 0.0088313 | 0.0 | 1.54 Comm | 0.01573 | 0.01573 | 0.01573 | 0.0 | 2.74 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.08 Other | | 0.04949 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24914 ave 24914 max 24914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24914 Ave neighs/atom = 214.776 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 : 1495173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495173 -515.8914 -515.8914 112.49522 -481.7185 478.93485 340.26932 -515.8914 0 1495200 -515.89184 -515.89184 55.856063 -8.9940919 39.412121 137.15016 -515.89184 0 1495300 -515.89186 -515.89186 -1.8260257 -2.2594497 0.98783838 -4.2064657 -515.89186 0 1495400 -515.89186 -515.89186 0.30359579 -0.6928952 0.35864461 1.245038 -515.89186 0 1495500 -515.89186 -515.89186 0.80073942 0.47503469 0.04325239 1.8839312 -515.89186 0 1495600 -515.89186 -515.89186 0.027406241 -0.068698341 -0.14874785 0.29966491 -515.89186 0 1495671 -515.89186 -515.89186 0.0010978227 0.00090849236 0.00077921771 0.0016057581 -515.89186 0 Loop time of 0.648 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.891400634 -515.891860577 -515.891860577 Force two-norm initial, final = 0.606796 1.95742e-06 Force max component initial, final = 0.380358 1.26783e-06 Final line search alpha, max atom move = 1 1.26783e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55981 | 0.55981 | 0.55981 | 0.0 | 86.39 Neigh | 0.014084 | 0.014084 | 0.014084 | 0.0 | 2.17 Comm | 0.018225 | 0.018225 | 0.018225 | 0.0 | 2.81 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.08 Other | | 0.05527 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24912 ave 24912 max 24912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24912 Ave neighs/atom = 214.759 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 : 1495671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495671 -515.82312 -515.82312 147.28163 -350.89633 403.16853 389.57269 -515.82312 0 1495700 -515.82359 -515.82359 -8.0799336 -3.468241 -12.342661 -8.4288985 -515.82359 0 1495800 -515.82363 -515.82363 -0.19222033 -3.130105 1.0831562 1.4702878 -515.82363 0 1495900 -515.82363 -515.82363 -0.0042997469 -0.00082522528 -0.037228286 0.02515427 -515.82363 0 1495985 -515.82363 -515.82363 -0.0079296724 -0.0052639 -0.011392933 -0.0071321837 -515.82363 0 Loop time of 0.421207 on 1 procs for 314 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.823123043 -515.823627869 -515.823627869 Force two-norm initial, final = 0.531106 1.18739e-05 Force max component initial, final = 0.318358 8.99591e-06 Final line search alpha, max atom move = 1 8.99591e-06 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35588 | 0.35588 | 0.35588 | 0.0 | 84.49 Neigh | 0.017742 | 0.017742 | 0.017742 | 0.0 | 4.21 Comm | 0.01177 | 0.01177 | 0.01177 | 0.0 | 2.79 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.08 Other | | 0.03541 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24912 ave 24912 max 24912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24912 Ave neighs/atom = 214.759 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 : 1495985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495985 -515.76135 -515.76135 170.45628 -205.27881 312.00932 404.63832 -515.76135 0 1496000 -515.76176 -515.76176 -80.59358 -98.868241 -11.195851 -131.71665 -515.76176 0 1496100 -515.76182 -515.76182 -0.73786789 -2.6931184 0.048648266 0.43086647 -515.76182 0 1496200 -515.76182 -515.76182 0.20074585 -0.024607022 -0.51757886 1.1444234 -515.76182 0 1496300 -515.76182 -515.76182 0.012350185 0.023581626 0.046821832 -0.033352902 -515.76182 0 1496400 -515.76182 -515.76182 0.00020919723 -0.0014113017 -0.0015857957 0.0036246891 -515.76182 0 1496500 -515.76182 -515.76182 3.2700975e-05 3.6192187e-05 3.3178866e-05 2.8731872e-05 -515.76182 0 1496600 -515.76182 -515.76182 1.8134156e-08 6.6780735e-09 2.722956e-08 2.0494834e-08 -515.76182 0 1496611 -515.76182 -515.76182 -7.3405102e-09 -9.1513863e-09 -1.0634014e-08 -2.2361307e-09 -515.76182 0 Loop time of 0.807193 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 = -515.761351781 -515.761823229 -515.761823229 Force two-norm initial, final = 0.444277 2.27921e-11 Force max component initial, final = 0.319548 8.39808e-12 Final line search alpha, max atom move = 1 8.39808e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69824 | 0.69824 | 0.69824 | 0.0 | 86.50 Neigh | 0.017957 | 0.017957 | 0.017957 | 0.0 | 2.22 Comm | 0.021891 | 0.021891 | 0.021891 | 0.0 | 2.71 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.08 Other | | 0.06832 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24916 ave 24916 max 24916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24916 Ave neighs/atom = 214.793 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496611 -515.71187 -515.71187 163.81377 -95.442595 208.33808 378.54581 -515.71187 0 1496700 -515.71223 -515.71223 -3.8879397 -2.8418664 -7.7986078 -1.0233448 -515.71223 0 1496800 -515.71223 -515.71223 0.075403326 -0.32794765 -0.078414217 0.63257184 -515.71223 0 1496900 -515.71223 -515.71223 -0.0071309819 -0.0049707314 -0.0036418546 -0.01278036 -515.71223 0 1496949 -515.71223 -515.71223 0.0010714872 0.01349266 -0.0056889735 -0.0045892246 -515.71223 0 Loop time of 0.46621 on 1 procs for 338 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 = -515.711871535 -515.712227071 -515.712227071 Force two-norm initial, final = 0.357306 1.21448e-05 Force max component initial, final = 0.298975 1.06582e-05 Final line search alpha, max atom move = 1 1.06582e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38531 | 0.38531 | 0.38531 | 0.0 | 82.65 Neigh | 0.028957 | 0.028957 | 0.028957 | 0.0 | 6.21 Comm | 0.01346 | 0.01346 | 0.01346 | 0.0 | 2.89 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.07 Other | | 0.03808 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24912 ave 24912 max 24912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24912 Ave neighs/atom = 214.759 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496949 -515.67865 -515.67865 125.32749 -36.665196 96.566201 316.08147 -515.67865 0 1497000 -515.67884 -515.67884 -1.2687933 1.3690946 -25.859073 20.683599 -515.67884 0 1497100 -515.67885 -515.67885 -0.3342906 -0.34674212 -1.293915 0.63778536 -515.67885 0 1497200 -515.67885 -515.67885 -1.6319131 -0.5822643 -1.9556371 -2.357838 -515.67885 0 1497300 -515.67885 -515.67885 -0.32470448 -0.33881861 -0.40593183 -0.229363 -515.67885 0 1497400 -515.67885 -515.67885 -0.00061529722 -0.0035184619 9.2682196e-05 0.001579888 -515.67885 0 1497500 -515.67885 -515.67885 -4.9593633e-06 -4.7329824e-06 -5.5063301e-06 -4.6387774e-06 -515.67885 0 1497600 -515.67885 -515.67885 -1.120966e-07 -9.263854e-08 -1.7766067e-07 -6.5990579e-08 -515.67885 0 1497637 -515.67885 -515.67885 5.0315587e-09 3.2229175e-09 -5.4612141e-09 1.7332973e-08 -515.67885 0 Loop time of 0.875177 on 1 procs for 688 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.678648599 -515.678848715 -515.678848715 Force two-norm initial, final = 0.26719 1.56509e-11 Force max component initial, final = 0.249668 1.36907e-11 Final line search alpha, max atom move = 1 1.36907e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76138 | 0.76138 | 0.76138 | 0.0 | 87.00 Neigh | 0.016081 | 0.016081 | 0.016081 | 0.0 | 1.84 Comm | 0.023392 | 0.023392 | 0.023392 | 0.0 | 2.67 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.08 Other | | 0.07345 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24903 ave 24903 max 24903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24903 Ave neighs/atom = 214.681 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 : 1497637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497637 -515.66369 -515.66369 67.210509 -8.4388712 -17.522447 227.59285 -515.66369 0 1497700 -515.66376 -515.66376 -3.3404581 -6.5291805 -3.9962283 0.5040345 -515.66376 0 1497800 -515.66377 -515.66377 0.25130272 0.11315982 0.30559609 0.33515227 -515.66377 0 1497900 -515.66377 -515.66377 -0.48550665 -0.43034419 -0.99627805 -0.029897701 -515.66377 0 1498000 -515.66377 -515.66377 0.0091151932 -0.009608457 0.023578811 0.013375226 -515.66377 0 1498098 -515.66377 -515.66377 -4.6950354e-05 0.00026632125 9.7850026e-05 -0.00050502234 -515.66377 0 Loop time of 0.615905 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 = -515.663689556 -515.663765808 -515.663765808 Force two-norm initial, final = 0.181912 1.95039e-06 Force max component initial, final = 0.179788 4.51194e-07 Final line search alpha, max atom move = 1 4.51194e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53023 | 0.53023 | 0.53023 | 0.0 | 86.09 Neigh | 0.015215 | 0.015215 | 0.015215 | 0.0 | 2.47 Comm | 0.016903 | 0.016903 | 0.016903 | 0.0 | 2.74 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.09 Other | | 0.05291 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 1498098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498098 -515.66708 -515.66708 1.035168 12.001634 -129.62699 120.73086 -515.66708 0 1498100 -515.66708 -515.66708 -8.4015507 -53.909026 13.991832 14.712542 -515.66708 0 1498200 -515.66711 -515.66711 -0.62491913 -2.5964933 0.7569642 -0.03522833 -515.66711 0 1498300 -515.66711 -515.66711 -0.020492541 -0.084245458 -0.020528192 0.043296027 -515.66711 0 1498314 -515.66711 -515.66711 0.006145612 0.094348889 -0.15333487 0.077422812 -515.66711 0 Loop time of 0.281586 on 1 procs for 216 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.667075221 -515.667110092 -515.667110092 Force two-norm initial, final = 0.142912 0.000155692 Force max component initial, final = 0.102404 0.000121141 Final line search alpha, max atom move = 1 0.000121141 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24069 | 0.24069 | 0.24069 | 0.0 | 85.48 Neigh | 0.009764 | 0.009764 | 0.009764 | 0.0 | 3.47 Comm | 0.0078316 | 0.0078316 | 0.0078316 | 0.0 | 2.78 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.08 Other | | 0.023 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 1498314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498314 -515.68719 -515.68719 -58.077351 52.957418 -235.87489 8.6854226 -515.68719 0 1498400 -515.68728 -515.68728 2.6355696 3.1452341 2.9607386 1.800736 -515.68728 0 1498500 -515.68728 -515.68728 0.18434936 1.2787268 1.1480937 -1.8737724 -515.68728 0 1498600 -515.68728 -515.68728 -0.29823292 -0.24906884 -0.27507493 -0.37055499 -515.68728 0 1498700 -515.68728 -515.68728 -0.00040915377 0.0015777619 -0.0014394429 -0.0013657803 -515.68728 0 1498767 -515.68728 -515.68728 1.2352178e-05 -9.6386972e-05 6.1550752e-05 7.1892755e-05 -515.68728 0 Loop time of 0.579978 on 1 procs for 453 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 = -515.687190994 -515.687276956 -515.687276956 Force two-norm initial, final = 0.198158 3.73712e-07 Force max component initial, final = 0.18634 7.80634e-08 Final line search alpha, max atom move = 1 7.80634e-08 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51122 | 0.51122 | 0.51122 | 0.0 | 88.14 Neigh | 0.003608 | 0.003608 | 0.003608 | 0.0 | 0.62 Comm | 0.015237 | 0.015237 | 0.015237 | 0.0 | 2.63 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.08 Other | | 0.04936 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24917 ave 24917 max 24917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24917 Ave neighs/atom = 214.802 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 : 1498767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498767 -515.721 -515.721 -91.591944 143.8832 -331.33767 -87.321364 -515.721 0 1498800 -515.72118 -515.72118 -1.8832497 -2.008409 -2.2622391 -1.3791009 -515.72118 0 1498900 -515.72118 -515.72118 0.0092385308 -0.016467744 0.10363977 -0.059456437 -515.72118 0 1499000 -515.72118 -515.72118 -0.014064745 0.018160455 -0.048626387 -0.011728303 -515.72118 0 1499058 -515.72118 -515.72118 1.3545582e-05 0.00012345299 9.4553616e-05 -0.00017736986 -515.72118 0 Loop time of 0.393978 on 1 procs for 291 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.720995902 -515.721184436 -515.721184436 Force two-norm initial, final = 0.302264 1.93049e-07 Force max component initial, final = 0.261745 1.40111e-07 Final line search alpha, max atom move = 1 1.40111e-07 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34303 | 0.34303 | 0.34303 | 0.0 | 87.07 Neigh | 0.0066051 | 0.0066051 | 0.0066051 | 0.0 | 1.68 Comm | 0.010511 | 0.010511 | 0.010511 | 0.0 | 2.67 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.07 Other | | 0.03347 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24945 ave 24945 max 24945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24945 Ave neighs/atom = 215.043 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 : 1499058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499058 -515.76402 -515.76402 -100.02295 268.73167 -414.45912 -154.3414 -515.76402 0 1499100 -515.76429 -515.76429 -24.177833 -29.450987 -23.772297 -19.310213 -515.76429 0 1499200 -515.7643 -515.7643 -1.8934308 -1.1387203 -1.2240096 -3.3175624 -515.7643 0 1499300 -515.7643 -515.7643 -0.21581232 -0.80351791 1.3246393 -1.1685584 -515.7643 0 1499400 -515.7643 -515.7643 -1.0319356 -0.4151713 -0.77388077 -1.9067547 -515.7643 0 1499500 -515.7643 -515.7643 0.00072056294 -0.0006484215 0.00026628126 0.0025438291 -515.7643 0 1499600 -515.7643 -515.7643 -1.463963e-06 -6.1327287e-06 -1.2996942e-05 1.4737782e-05 -515.7643 0 1499700 -515.7643 -515.7643 1.0853808e-08 -8.9233775e-07 1.1589398e-06 -2.3404067e-07 -515.7643 0 1499764 -515.7643 -515.7643 1.1878906e-09 5.4997279e-10 1.5134941e-09 1.5002051e-09 -515.7643 0 Loop time of 0.895031 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.764016749 -515.76429954 -515.76429954 Force two-norm initial, final = 0.416861 7.47499e-12 Force max component initial, final = 0.327387 1.78615e-12 Final line search alpha, max atom move = 1 1.78615e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78325 | 0.78325 | 0.78325 | 0.0 | 87.51 Neigh | 0.012428 | 0.012428 | 0.012428 | 0.0 | 1.39 Comm | 0.023755 | 0.023755 | 0.023755 | 0.0 | 2.65 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.08 Other | | 0.07473 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4771 ave 4771 max 4771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24950 ave 24950 max 24950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24950 Ave neighs/atom = 215.086 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499764 -515.80997 -515.80997 -93.446742 388.87214 -483.32209 -185.89028 -515.80997 0 1499800 -515.81028 -515.81028 -32.335017 -51.998938 -21.690837 -23.315277 -515.81028 0 1499900 -515.81029 -515.81029 0.17059065 -0.83968936 -0.44388141 1.7953427 -515.81029 0 1500000 -515.81029 -515.81029 0.062061012 0.034751473 0.10009639 0.051335178 -515.81029 0 1500100 -515.81029 -515.81029 -0.002485322 -0.0060985505 0.0022889534 -0.0036463689 -515.81029 0 1500141 -515.81029 -515.81029 0.00014708887 0.00012102904 0.00018220755 0.00013803002 -515.81029 0 Loop time of 0.516123 on 1 procs for 377 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 = -515.809971903 -515.810294792 -515.810294792 Force two-norm initial, final = 0.517816 5.09276e-07 Force max component initial, final = 0.381754 1.43936e-07 Final line search alpha, max atom move = 1 1.43936e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43918 | 0.43918 | 0.43918 | 0.0 | 85.09 Neigh | 0.019245 | 0.019245 | 0.019245 | 0.0 | 3.73 Comm | 0.014249 | 0.014249 | 0.014249 | 0.0 | 2.76 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.07 Other | | 0.04298 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24934 ave 24934 max 24934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24934 Ave neighs/atom = 214.948 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 : 1500141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500141 -515.85091 -515.85091 -73.551248 487.70575 -533.9247 -174.43479 -515.85091 0 1500200 -515.8512 -515.8512 -1.7158701 -2.2585044 -0.061533142 -2.8275727 -515.8512 0 1500300 -515.8512 -515.8512 0.36731968 1.6065496 -0.8848423 0.38025172 -515.8512 0 1500400 -515.8512 -515.8512 -0.41473233 -0.3159754 -0.86173594 -0.066485662 -515.8512 0 1500500 -515.8512 -515.8512 0.055790057 0.37220106 -0.34014634 0.13531545 -515.8512 0 1500551 -515.8512 -515.8512 -0.020850665 -0.027744632 -0.020212188 -0.014595174 -515.8512 0 Loop time of 0.564122 on 1 procs for 410 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.850914964 -515.85120222 -515.85120222 Force two-norm initial, final = 0.591404 3.52732e-05 Force max component initial, final = 0.421692 2.19058e-05 Final line search alpha, max atom move = 1 2.19058e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48097 | 0.48097 | 0.48097 | 0.0 | 85.26 Neigh | 0.020328 | 0.020328 | 0.020328 | 0.0 | 3.60 Comm | 0.01534 | 0.01534 | 0.01534 | 0.0 | 2.72 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.08 Other | | 0.04694 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24926 ave 24926 max 24926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24926 Ave neighs/atom = 214.879 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 : 1500551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500551 -515.87787 -515.87787 -42.792313 550.94647 -562.24299 -117.08042 -515.87787 0 1500600 -515.87806 -515.87806 0.076963468 2.2267613 -4.1550032 2.1591323 -515.87806 0 1500700 -515.87806 -515.87806 -0.52957323 0.30992329 -0.9120783 -0.98656468 -515.87806 0 1500800 -515.87807 -515.87807 -0.18643219 0.29216019 -1.6332021 0.78174535 -515.87807 0 1500900 -515.87807 -515.87807 1.528291 2.3423269 0.74670566 1.4958403 -515.87807 0 1501000 -515.87807 -515.87807 -0.015877787 -0.33452137 0.1493631 0.13752491 -515.87807 0 1501100 -515.87807 -515.87807 -0.0062603048 -0.0090009515 -0.01089 0.0011100372 -515.87807 0 Loop time of 0.689352 on 1 procs for 549 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.87786643 -515.878066147 -515.878066147 Force two-norm initial, final = 0.629987 1.1366e-05 Force max component initial, final = 0.444032 8.6024e-06 Final line search alpha, max atom move = 1 8.6024e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60112 | 0.60112 | 0.60112 | 0.0 | 87.20 Neigh | 0.011759 | 0.011759 | 0.011759 | 0.0 | 1.71 Comm | 0.018546 | 0.018546 | 0.018546 | 0.0 | 2.69 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.08 Other | | 0.05725 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24918 ave 24918 max 24918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24918 Ave neighs/atom = 214.81 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 : 1501100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501100 -515.88173 -515.88173 -4.5940247 567.3072 -565.02983 -16.059446 -515.88173 0 1501200 -515.88186 -515.88186 0.0074518972 -0.55390191 0.39117639 0.18508122 -515.88186 0 1501300 -515.88186 -515.88186 0.56239167 1.4852288 0.45941144 -0.25746526 -515.88186 0 1501400 -515.88186 -515.88186 0.1847351 0.44835614 0.11145911 -0.005609957 -515.88186 0 1501500 -515.88186 -515.88186 0.023799202 0.045788522 0.034320196 -0.008711114 -515.88186 0 1501600 -515.88186 -515.88186 -0.00030095808 -0.00029498552 0.00023315516 -0.00084104386 -515.88186 0 1501645 -515.88186 -515.88186 -0.00013214943 -0.00010415924 -0.00015231975 -0.0001399693 -515.88186 0 Loop time of 0.706403 on 1 procs for 545 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.881727517 -515.881859997 -515.881859997 Force two-norm initial, final = 0.632568 3.04722e-07 Force max component initial, final = 0.448015 1.20324e-07 Final line search alpha, max atom move = 1 1.20324e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62511 | 0.62511 | 0.62511 | 0.0 | 88.49 Neigh | 0.002357 | 0.002357 | 0.002357 | 0.0 | 0.33 Comm | 0.018568 | 0.018568 | 0.018568 | 0.0 | 2.63 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.08 Other | | 0.05971 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24903 ave 24903 max 24903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24903 Ave neighs/atom = 214.681 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 : 1501645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501645 -515.85437 -515.85437 37.51961 531.46895 -540.71043 121.80031 -515.85437 0 1501700 -515.85456 -515.85456 -3.4477085 -1.755365 0.34105289 -8.9288133 -515.85456 0 1501800 -515.85456 -515.85456 1.31382 2.584662 0.28829147 1.0685065 -515.85456 0 1501900 -515.85456 -515.85456 -0.032669761 -1.0499019 1.9019693 -0.95007671 -515.85456 0 1502000 -515.85456 -515.85456 -0.57314917 -0.33272845 -0.47564338 -0.9110757 -515.85456 0 1502100 -515.85456 -515.85456 0.0026091904 0.00029275717 -0.032754762 0.040289576 -515.85456 0 1502144 -515.85456 -515.85456 -0.0014554782 -0.0054113647 0.0092273081 -0.008182378 -515.85456 0 Loop time of 0.652824 on 1 procs for 499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.854368121 -515.854560901 -515.854560901 Force two-norm initial, final = 0.607983 1.06682e-05 Force max component initial, final = 0.427009 7.28919e-06 Final line search alpha, max atom move = 1 7.28919e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57171 | 0.57171 | 0.57171 | 0.0 | 87.57 Neigh | 0.0075428 | 0.0075428 | 0.0075428 | 0.0 | 1.16 Comm | 0.017212 | 0.017212 | 0.017212 | 0.0 | 2.64 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.08 Other | | 0.05574 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 1502144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502144 -515.78974 -515.78974 80.97679 446.27043 -489.85589 286.51583 -515.78974 0 1502200 -515.79022 -515.79022 8.6026042 9.873638 9.0562776 6.8778969 -515.79022 0 1502300 -515.79024 -515.79024 0.10129476 -0.011531485 -0.27655347 0.59196924 -515.79024 0 1502400 -515.79024 -515.79024 0.43928565 0.12268728 0.75492997 0.44023972 -515.79024 0 1502500 -515.79024 -515.79024 0.001552199 0.0046289049 0.015893361 -0.015865669 -515.79024 0 1502600 -515.79024 -515.79024 0.00052647705 -0.00029833912 0.0011060719 0.00077169834 -515.79024 0 1502700 -515.79024 -515.79024 -7.174877e-06 -1.2136586e-05 -5.1022412e-06 -4.285804e-06 -515.79024 0 1502800 -515.79024 -515.79024 -1.5930634e-06 -1.4798167e-06 -7.5674443e-07 -2.542629e-06 -515.79024 0 1502815 -515.79024 -515.79024 4.2858611e-09 -1.5890984e-08 2.7137736e-08 1.6108315e-09 -515.79024 0 Loop time of 0.87762 on 1 procs for 671 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.789737974 -515.790236237 -515.790236237 Force two-norm initial, final = 0.578323 5.97351e-11 Force max component initial, final = 0.386861 2.14386e-11 Final line search alpha, max atom move = 1 2.14386e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76659 | 0.76659 | 0.76659 | 0.0 | 87.35 Neigh | 0.013209 | 0.013209 | 0.013209 | 0.0 | 1.51 Comm | 0.023286 | 0.023286 | 0.023286 | 0.0 | 2.65 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.08 Other | | 0.0737 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24879 ave 24879 max 24879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24879 Ave neighs/atom = 214.474 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 : 1502815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502815 -515.68483 -515.68483 124.66931 322.96018 -415.49389 466.54163 -515.68483 0 1502900 -515.68597 -515.68597 -2.6333736 1.1638704 -6.6575871 -2.4064042 -515.68597 0 1503000 -515.68598 -515.68598 1.0597743 1.6763583 3.9799326 -2.476968 -515.68598 0 1503100 -515.68598 -515.68598 0.026690229 0.036258223 0.024387931 0.019424534 -515.68598 0 1503200 -515.68598 -515.68598 3.3155051e-05 8.1216597e-05 -2.4810339e-05 4.3058896e-05 -515.68598 0 1503300 -515.68598 -515.68598 -4.249296e-09 7.0597059e-08 1.0402167e-07 -1.8736662e-07 -515.68598 0 1503349 -515.68598 -515.68598 9.4203321e-09 9.9962546e-09 2.3288985e-08 -5.0242432e-09 -515.68598 0 Loop time of 0.701756 on 1 procs for 534 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.684829151 -515.685977133 -515.685977133 Force two-norm initial, final = 0.576774 2.31015e-11 Force max component initial, final = 0.368476 1.83993e-11 Final line search alpha, max atom move = 1 1.83993e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59606 | 0.59606 | 0.59606 | 0.0 | 84.94 Neigh | 0.028717 | 0.028717 | 0.028717 | 0.0 | 4.09 Comm | 0.019445 | 0.019445 | 0.019445 | 0.0 | 2.77 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.08 Other | | 0.0569 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24890 ave 24890 max 24890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24890 Ave neighs/atom = 214.569 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503349 -515.54033 -515.54033 169.15531 179.76963 -322.93403 650.63034 -515.54033 0 1503400 -515.54244 -515.54244 21.613027 54.345451 3.5909008 6.9027305 -515.54244 0 1503500 -515.54253 -515.54253 1.670868 1.8658876 6.5441477 -3.3974312 -515.54253 0 1503600 -515.54253 -515.54253 -1.7299883 -0.73021011 -2.4952116 -1.9645431 -515.54253 0 1503700 -515.54253 -515.54253 -0.77870338 -0.85236953 -0.83672878 -0.64701182 -515.54253 0 1503800 -515.54253 -515.54253 0.00042240708 0.017793868 -0.030768364 0.014241718 -515.54253 0 1503805 -515.54253 -515.54253 -0.040922448 -0.034193248 -0.0024197268 -0.08615437 -515.54253 0 Loop time of 0.632693 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 = -515.540333061 -515.542529922 -515.542529922 Force two-norm initial, final = 0.629045 7.995e-05 Force max component initial, final = 0.513932 6.80462e-05 Final line search alpha, max atom move = 1 6.80462e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53474 | 0.53474 | 0.53474 | 0.0 | 84.52 Neigh | 0.028253 | 0.028253 | 0.028253 | 0.0 | 4.47 Comm | 0.017483 | 0.017483 | 0.017483 | 0.0 | 2.76 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.08 Other | | 0.05163 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24901 ave 24901 max 24901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24901 Ave neighs/atom = 214.664 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503805 -515.36089 -515.36089 216.73374 39.50616 -219.32028 830.01535 -515.36089 0 1503900 -515.36449 -515.36449 -24.208626 -53.367836 -9.7133845 -9.5446574 -515.36449 0 1504000 -515.36452 -515.36452 -32.976918 -51.693636 -35.519738 -11.717379 -515.36452 0 1504100 -515.36453 -515.36453 -3.3336133 -5.5336518 -2.6175044 -1.8496839 -515.36453 0 1504200 -515.36453 -515.36453 -0.070356881 0.16750613 -0.19733548 -0.1812413 -515.36453 0 1504268 -515.36453 -515.36453 0.019401026 0.015418077 0.029527323 0.013257678 -515.36453 0 Loop time of 0.658805 on 1 procs for 463 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.360885369 -515.364528985 -515.364528985 Force two-norm initial, final = 0.731725 3.41916e-05 Force max component initial, final = 0.655745 2.33343e-05 Final line search alpha, max atom move = 1 2.33343e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53647 | 0.53647 | 0.53647 | 0.0 | 81.43 Neigh | 0.050473 | 0.050473 | 0.050473 | 0.0 | 7.66 Comm | 0.019122 | 0.019122 | 0.019122 | 0.0 | 2.90 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.07 Other | | 0.05219 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24881 ave 24881 max 24881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24881 Ave neighs/atom = 214.491 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504268 -515.15488 -515.15488 272.02359 -72.80876 -112.58901 1001.4685 -515.15488 0 1504300 -515.15992 -515.15992 -98.926222 -34.930465 -151.6024 -110.2458 -515.15992 0 1504400 -515.16031 -515.16031 -5.2533433 -7.0889097 -11.549546 2.8784262 -515.16031 0 1504500 -515.16033 -515.16033 -2.5689196 1.2534477 1.3779694 -10.338176 -515.16033 0 1504600 -515.16033 -515.16033 2.8932821 0.78127789 2.9123373 4.9862311 -515.16033 0 1504700 -515.16033 -515.16033 0.016070013 0.11450871 0.056722754 -0.12302143 -515.16033 0 1504800 -515.16033 -515.16033 0.011357678 0.021014376 0.001608389 0.011450271 -515.16033 0 1504900 -515.16033 -515.16033 -0.00074544731 -0.0038566438 0.0015795579 4.0743895e-05 -515.16033 0 1505000 -515.16033 -515.16033 6.4241257e-07 -4.4257873e-05 1.4094767e-05 3.2090344e-05 -515.16033 0 1505100 -515.16033 -515.16033 4.4048328e-09 1.1129742e-08 -2.7771063e-09 4.8618623e-09 -515.16033 0 1505126 -515.16033 -515.16033 7.6037769e-10 3.7060358e-08 4.5604134e-08 -8.0383359e-08 -515.16033 0 Loop time of 1.15569 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 = -515.154883693 -515.160328918 -515.160328918 Force two-norm initial, final = 0.861836 7.89923e-11 Force max component initial, final = 0.791399 6.35153e-11 Final line search alpha, max atom move = 1 6.35153e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96919 | 0.96919 | 0.96919 | 0.0 | 83.86 Neigh | 0.058824 | 0.058824 | 0.058824 | 0.0 | 5.09 Comm | 0.032681 | 0.032681 | 0.032681 | 0.0 | 2.83 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.07 Other | | 0.09391 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24839 ave 24839 max 24839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24839 Ave neighs/atom = 214.129 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505126 -514.93399 -514.93399 341.40453 -132.79997 -10.542889 1167.5565 -514.93399 0 1505200 -514.94151 -514.94151 9.9860762 15.241105 4.8220952 9.895028 -514.94151 0 1505300 -514.94154 -514.94154 2.1236888 -0.67424068 3.0643961 3.9809109 -514.94154 0 1505400 -514.94154 -514.94154 0.065654081 0.086629518 0.067232285 0.04310044 -514.94154 0 1505500 -514.94154 -514.94154 -0.00064556811 0.049935056 -0.0084974651 -0.043374295 -514.94154 0 1505583 -514.94154 -514.94154 0.00095180879 0.001786888 0.0013173982 -0.00024885986 -514.94154 0 Loop time of 0.642308 on 1 procs for 457 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.933986938 -514.941540616 -514.941540616 Force two-norm initial, final = 0.998691 2.26752e-06 Force max component initial, final = 0.922966 1.4135e-06 Final line search alpha, max atom move = 1 1.4135e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53369 | 0.53369 | 0.53369 | 0.0 | 83.09 Neigh | 0.036639 | 0.036639 | 0.036639 | 0.0 | 5.70 Comm | 0.018563 | 0.018563 | 0.018563 | 0.0 | 2.89 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.08 Other | | 0.05283 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24803 ave 24803 max 24803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24803 Ave neighs/atom = 213.819 Neighbor list builds = 61 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505583 -514.71227 -514.71227 419.53161 -130.88187 77.820996 1311.6557 -514.71227 0 1505600 -514.72024 -514.72024 599.10945 454.94197 495.30013 847.08624 -514.72024 0 1505700 -514.72193 -514.72193 -3.0313279 -6.4618035 -17.734403 15.102223 -514.72193 0 1505800 -514.72199 -514.72199 1.4132975 2.0401346 1.1800638 1.019694 -514.72199 0 1505900 -514.72199 -514.72199 -0.40365093 -0.87291396 0.12136129 -0.45940013 -514.72199 0 1506000 -514.72199 -514.72199 0.50134886 1.3025339 1.2669947 -1.065482 -514.72199 0 1506100 -514.72199 -514.72199 0.00094617505 -0.0081710384 0.028614939 -0.017605376 -514.72199 0 1506200 -514.72199 -514.72199 3.5856623e-05 0.00026161164 0.00049979422 -0.00065383599 -514.72199 0 1506300 -514.72199 -514.72199 1.8571252e-07 1.3039467e-07 2.1262753e-07 2.1411535e-07 -514.72199 0 1506400 -514.72199 -514.72199 1.2510733e-08 -3.8210942e-08 4.108775e-08 3.4655391e-08 -514.72199 0 1506478 -514.72199 -514.72199 -5.0338534e-08 -3.3947237e-08 -6.5179281e-08 -5.1889085e-08 -514.72199 0 Loop time of 1.22771 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.712269816 -514.721991185 -514.721991185 Force two-norm initial, final = 1.1166 7.16728e-11 Force max component initial, final = 1.03737 5.15724e-11 Final line search alpha, max atom move = 1 5.15724e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0431 | 1.0431 | 1.0431 | 0.0 | 84.96 Neigh | 0.047276 | 0.047276 | 0.047276 | 0.0 | 3.85 Comm | 0.0338 | 0.0338 | 0.0338 | 0.0 | 2.75 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.08 Other | | 0.1023 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24772 ave 24772 max 24772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24772 Ave neighs/atom = 213.552 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506478 -514.50418 -514.50418 485.95211 -79.164513 142.3365 1394.6843 -514.50418 0 1506500 -514.51365 -514.51365 10.558524 487.69593 -543.71729 87.696935 -514.51365 0 1506600 -514.51554 -514.51554 30.461178 32.912202 47.736207 10.735125 -514.51554 0 1506700 -514.51557 -514.51557 -2.4432916 -0.81233537 -3.1046604 -3.4128789 -514.51557 0 1506800 -514.51557 -514.51557 2.2362446 0.17878704 3.0157887 3.514158 -514.51557 0 1506900 -514.51557 -514.51557 0.47955845 0.71978209 1.2775388 -0.55864559 -514.51557 0 1507000 -514.51557 -514.51557 0.23542126 0.82859947 0.35775868 -0.48009438 -514.51557 0 1507100 -514.51557 -514.51557 0.3071486 0.15180495 0.10433901 0.66530183 -514.51557 0 1507200 -514.51557 -514.51557 0.052655412 0.028991294 0.0085862131 0.12038873 -514.51557 0 1507300 -514.51557 -514.51557 0.029136235 0.058305399 0.0084343057 0.020669 -514.51557 0 1507400 -514.51557 -514.51557 0.001743043 0.0016478391 0.0021122934 0.0014689965 -514.51557 0 1507500 -514.51557 -514.51557 4.9423752e-06 5.9402933e-06 4.162753e-06 4.7240793e-06 -514.51557 0 1507566 -514.51557 -514.51557 -3.5864394e-06 -3.8334044e-06 -3.7987379e-06 -3.1271759e-06 -514.51557 0 Loop time of 1.49747 on 1 procs for 1088 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.504176601 -514.515568719 -514.515568719 Force two-norm initial, final = 1.18266 5.16602e-09 Force max component initial, final = 1.10372 3.03648e-09 Final line search alpha, max atom move = 1 3.03648e-09 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2568 | 1.2568 | 1.2568 | 0.0 | 83.93 Neigh | 0.074644 | 0.074644 | 0.074644 | 0.0 | 4.98 Comm | 0.042337 | 0.042337 | 0.042337 | 0.0 | 2.83 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.02 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.07 Other | | 0.1223 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24740 ave 24740 max 24740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24740 Ave neighs/atom = 213.276 Neighbor list builds = 122 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507566 -514.32175 -514.32175 528.39469 7.0907022 179.60638 1398.487 -514.32175 0 1507600 -514.33249 -514.33249 103.85505 -171.41571 173.73241 309.24845 -514.33249 0 1507700 -514.33381 -514.33381 -6.3341424 -7.4518844 -2.9139916 -8.6365511 -514.33381 0 1507800 -514.33383 -514.33383 1.5390914 -0.46726669 4.3545578 0.72998315 -514.33383 0 1507900 -514.33383 -514.33383 -1.2840247 -2.117144 -0.25401282 -1.4809172 -514.33383 0 1508000 -514.33383 -514.33383 0.00075431049 0.010923539 -0.0011148779 -0.00754573 -514.33383 0 1508100 -514.33383 -514.33383 0.00029554579 0.0012640753 0.00049317518 -0.0008706131 -514.33383 0 1508200 -514.33383 -514.33383 1.8054794e-05 -5.5179279e-05 -0.00013323662 0.00024258028 -514.33383 0 1508300 -514.33383 -514.33383 3.8568903e-06 3.8865901e-06 3.9055351e-06 3.7785456e-06 -514.33383 0 1508400 -514.33383 -514.33383 7.9166501e-08 8.3418369e-08 3.0227842e-07 -1.4819729e-07 -514.33383 0 1508430 -514.33383 -514.33383 1.0307497e-08 2.0984476e-08 7.6732624e-09 2.2647533e-09 -514.33383 0 Loop time of 1.14731 on 1 procs for 864 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.321754498 -514.333828721 -514.333828721 Force two-norm initial, final = 1.18392 2.37649e-11 Force max component initial, final = 1.10758 1.66358e-11 Final line search alpha, max atom move = 1 1.66358e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96079 | 0.96079 | 0.96079 | 0.0 | 83.74 Neigh | 0.059999 | 0.059999 | 0.059999 | 0.0 | 5.23 Comm | 0.032279 | 0.032279 | 0.032279 | 0.0 | 2.81 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.07 Other | | 0.09319 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24732 ave 24732 max 24732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24732 Ave neighs/atom = 213.207 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508430 -514.17287 -514.17287 544.29615 114.32317 194.22909 1324.3362 -514.17287 0 1508500 -514.1843 -514.1843 35.169593 38.055591 -8.0306068 75.483794 -514.1843 0 1508600 -514.18442 -514.18442 -3.6123369 -1.4395096 -5.2754485 -4.1220526 -514.18442 0 1508700 -514.18442 -514.18442 -4.2409258 -2.9647543 -6.3885995 -3.3694236 -514.18442 0 1508800 -514.18443 -514.18443 -0.94556988 -1.5220164 -1.0428906 -0.27180264 -514.18443 0 1508900 -514.18443 -514.18443 -0.28952918 0.14821391 0.0048840181 -1.0216855 -514.18443 0 1509000 -514.18443 -514.18443 -0.035680116 0.038280041 -0.065738426 -0.079581962 -514.18443 0 1509100 -514.18443 -514.18443 0.010424049 -9.9551765e-05 0.010964634 0.020407064 -514.18443 0 1509200 -514.18443 -514.18443 1.0835145e-06 6.008998e-06 -4.5987666e-06 1.8403123e-06 -514.18443 0 1509300 -514.18443 -514.18443 -1.1691526e-08 1.8062413e-08 -3.3715724e-09 -4.9765418e-08 -514.18443 0 1509331 -514.18443 -514.18443 -5.0779355e-08 -6.5370192e-08 -4.2055579e-08 -4.4912292e-08 -514.18443 0 Loop time of 1.22049 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.172870645 -514.184427495 -514.184427495 Force two-norm initial, final = 1.12463 7.19108e-11 Force max component initial, final = 1.0498 5.187e-11 Final line search alpha, max atom move = 1 5.187e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0251 | 1.0251 | 1.0251 | 0.0 | 83.99 Neigh | 0.059168 | 0.059168 | 0.059168 | 0.0 | 4.85 Comm | 0.034415 | 0.034415 | 0.034415 | 0.0 | 2.82 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.08 Other | | 0.1006 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24712 ave 24712 max 24712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24712 Ave neighs/atom = 213.034 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509331 -514.06075 -514.06075 535.85557 227.51841 194.49152 1185.5568 -514.06075 0 1509400 -514.07041 -514.07041 146.51983 190.23195 79.008629 170.31892 -514.07041 0 1509500 -514.0707 -514.0707 -0.42147498 -0.58556249 -0.17229461 -0.50656783 -514.0707 0 1509600 -514.07071 -514.07071 -0.93757857 -1.1235486 -0.69358341 -0.99560366 -514.07071 0 1509700 -514.07071 -514.07071 -0.61690598 -0.60055574 -0.3298231 -0.92033912 -514.07071 0 1509800 -514.07071 -514.07071 0.00064867996 0.001694956 -8.3103424e-05 0.00033418728 -514.07071 0 1509801 -514.07071 -514.07071 -2.0506977e-05 1.8301897e-05 -1.1463228e-05 -6.8359601e-05 -514.07071 0 Loop time of 0.634989 on 1 procs for 470 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.060751314 -514.070705969 -514.070705969 Force two-norm initial, final = 1.01975 2.29838e-07 Force max component initial, final = 0.94071 5.42517e-08 Final line search alpha, max atom move = 1 5.42517e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52035 | 0.52035 | 0.52035 | 0.0 | 81.95 Neigh | 0.044975 | 0.044975 | 0.044975 | 0.0 | 7.08 Comm | 0.018488 | 0.018488 | 0.018488 | 0.0 | 2.91 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.08 Other | | 0.05056 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24701 ave 24701 max 24701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24701 Ave neighs/atom = 212.94 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509801 -513.98425 -513.98425 488.56535 301.68113 175.85428 988.16065 -513.98425 0 1509900 -513.99159 -513.99159 16.581227 23.63857 9.6360097 16.469102 -513.99159 0 1510000 -513.99163 -513.99163 -0.031717308 -0.33103458 -0.23034115 0.46622381 -513.99163 0 1510100 -513.99163 -513.99163 1.5957061 1.8179291 1.9335797 1.0356097 -513.99163 0 1510200 -513.99163 -513.99163 0.13401116 -0.064518248 0.36597824 0.10057349 -513.99163 0 1510269 -513.99163 -513.99163 -0.00075857822 0.002115577 -0.00070829418 -0.0036830175 -513.99163 0 Loop time of 0.624749 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 = -513.984247848 -513.991634069 -513.991634069 Force two-norm initial, final = 0.870041 5.35044e-06 Force max component initial, final = 0.784869 2.92585e-06 Final line search alpha, max atom move = 1 2.92585e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51429 | 0.51429 | 0.51429 | 0.0 | 82.32 Neigh | 0.041786 | 0.041786 | 0.041786 | 0.0 | 6.69 Comm | 0.018189 | 0.018189 | 0.018189 | 0.0 | 2.91 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.07 Other | | 0.04994 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24682 ave 24682 max 24682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24682 Ave neighs/atom = 212.776 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510269 -513.938 -513.938 390.67625 300.59585 135.3577 736.0752 -513.938 0 1510300 -513.94151 -513.94151 43.116458 86.230015 8.9957895 34.123569 -513.94151 0 1510400 -513.94229 -513.94229 8.3456577 -2.3259808 2.0869124 25.276042 -513.94229 0 1510500 -513.94231 -513.94231 10.216469 14.229527 3.0350707 13.38481 -513.94231 0 1510600 -513.94231 -513.94231 2.0989004 2.730759 3.9038302 -0.33788796 -513.94231 0 1510700 -513.94231 -513.94231 -0.050940919 -0.024262787 -0.1038979 -0.024662072 -513.94231 0 1510800 -513.94231 -513.94231 -0.00041030691 0.0034826466 -0.0031895341 -0.0015240333 -513.94231 0 1510900 -513.94231 -513.94231 0.00075293928 0.00061890718 0.00060982537 0.0010300853 -513.94231 0 1510983 -513.94231 -513.94231 3.9357124e-07 1.289392e-07 6.0830606e-07 4.4346846e-07 -513.94231 0 Loop time of 1.00245 on 1 procs for 714 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.937996882 -513.942312165 -513.942312165 Force two-norm initial, final = 0.666802 1.50365e-09 Force max component initial, final = 0.58519 4.83956e-10 Final line search alpha, max atom move = 1 4.83956e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83866 | 0.83866 | 0.83866 | 0.0 | 83.66 Neigh | 0.051858 | 0.051858 | 0.051858 | 0.0 | 5.17 Comm | 0.029031 | 0.029031 | 0.029031 | 0.0 | 2.90 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.08 Other | | 0.08195 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24666 ave 24666 max 24666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24666 Ave neighs/atom = 212.638 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510983 -513.91473 -513.91473 248.29944 219.53869 79.616954 445.74269 -513.91473 0 1511000 -513.9158 -513.9158 -485.16516 -533.85097 -561.51695 -360.12756 -513.9158 0 1511100 -513.91638 -513.91638 -2.625206 -6.0426364 -1.4050548 -0.42792672 -513.91638 0 1511200 -513.91639 -513.91639 -0.67207857 -4.1449957 1.0115081 1.1172519 -513.91639 0 1511300 -513.91639 -513.91639 0.33329421 0.67416714 -0.050771838 0.37648733 -513.91639 0 1511400 -513.91639 -513.91639 0.015992051 -0.033543715 0.1079642 -0.026444337 -513.91639 0 1511491 -513.91639 -513.91639 4.3584167e-05 -0.0096821801 0.0058525231 0.0039604096 -513.91639 0 Loop time of 0.64329 on 1 procs for 508 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.914729151 -513.916392602 -513.916392602 Force two-norm initial, final = 0.415009 9.76479e-06 Force max component initial, final = 0.354637 7.70622e-06 Final line search alpha, max atom move = 1 7.70622e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53353 | 0.53353 | 0.53353 | 0.0 | 82.94 Neigh | 0.039395 | 0.039395 | 0.039395 | 0.0 | 6.12 Comm | 0.018553 | 0.018553 | 0.018553 | 0.0 | 2.88 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.08 Other | | 0.0512 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24653 ave 24653 max 24653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24653 Ave neighs/atom = 212.526 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511491 -513.90874 -513.90874 78.834544 82.27834 16.2425 137.98279 -513.90874 0 1511500 -513.90885 -513.90885 -53.287682 -84.97989 41.034692 -115.91785 -513.90885 0 1511600 -513.90896 -513.90896 -0.6397949 -1.8632593 -0.9656803 0.90955495 -513.90896 0 1511700 -513.90896 -513.90896 0.41291438 -1.0708583 2.1717354 0.13786598 -513.90896 0 1511800 -513.90896 -513.90896 -0.23623715 -0.091856947 -0.9928638 0.37600929 -513.90896 0 1511900 -513.90896 -513.90896 0.011801095 0.010729797 0.0099343427 0.014739145 -513.90896 0 1512000 -513.90896 -513.90896 6.8533803e-06 4.1261791e-06 1.3441481e-05 2.9924812e-06 -513.90896 0 1512100 -513.90896 -513.90896 1.8431396e-08 2.0978654e-08 -4.911448e-09 3.9226983e-08 -513.90896 0 1512167 -513.90896 -513.90896 1.0959819e-08 7.5386108e-09 1.5549666e-08 9.7911807e-09 -513.90896 0 Loop time of 0.815977 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 = -513.908744896 -513.908958977 -513.908958977 Force two-norm initial, final = 0.134164 2.02212e-11 Force max component initial, final = 0.109832 1.23791e-11 Final line search alpha, max atom move = 1 1.23791e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70354 | 0.70354 | 0.70354 | 0.0 | 86.22 Neigh | 0.021699 | 0.021699 | 0.021699 | 0.0 | 2.66 Comm | 0.022311 | 0.022311 | 0.022311 | 0.0 | 2.73 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.08 Other | | 0.06761 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24633 ave 24633 max 24633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24633 Ave neighs/atom = 212.353 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512167 -513.91801 -513.91801 -98.776539 -75.198035 -49.199484 -171.9321 -513.91801 0 1512200 -513.91823 -513.91823 13.982948 58.641399 -16.104063 -0.58849214 -513.91823 0 1512300 -513.91831 -513.91831 3.9810834 5.2612224 2.1173715 4.5646562 -513.91831 0 1512400 -513.91831 -513.91831 -1.1407348 -1.6930845 -1.9817474 0.25262753 -513.91831 0 1512500 -513.91831 -513.91831 -0.57051908 -0.68965387 -0.58582563 -0.43607774 -513.91831 0 1512600 -513.91831 -513.91831 -0.18788725 -0.46829433 0.50025771 -0.59562512 -513.91831 0 1512700 -513.91831 -513.91831 -0.046719791 -0.064351715 -0.032305657 -0.043502002 -513.91831 0 1512732 -513.91831 -513.91831 -0.0025747766 -0.0020513521 -0.0022855441 -0.0033874337 -513.91831 0 Loop time of 0.705047 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 = -513.918009618 -513.918311969 -513.918311969 Force two-norm initial, final = 0.160873 6.94679e-06 Force max component initial, final = 0.136875 2.69664e-06 Final line search alpha, max atom move = 1 2.69664e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58267 | 0.58267 | 0.58267 | 0.0 | 82.64 Neigh | 0.04515 | 0.04515 | 0.04515 | 0.0 | 6.40 Comm | 0.020401 | 0.020401 | 0.020401 | 0.0 | 2.89 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.08 Other | | 0.05616 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24645 ave 24645 max 24645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24645 Ave neighs/atom = 212.457 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512732 -513.94459 -513.94459 -267.46721 -215.89677 -112.603 -473.90184 -513.94459 0 1512800 -513.94637 -513.94637 -16.532929 -90.548279 19.976418 20.973076 -513.94637 0 1512900 -513.9465 -513.9465 -2.004436 0.0039795258 -2.4230499 -3.5942375 -513.9465 0 1513000 -513.9465 -513.9465 5.3071582 5.0028026 5.8461114 5.0725607 -513.9465 0 1513100 -513.9465 -513.9465 0.17311056 0.1949062 0.17192319 0.15250229 -513.9465 0 1513200 -513.9465 -513.9465 -0.22292632 -0.32984658 -0.084061927 -0.25487044 -513.9465 0 1513300 -513.9465 -513.9465 -0.002815655 0.0034463287 -0.0097849643 -0.0021083292 -513.9465 0 1513336 -513.9465 -513.9465 -7.0997962e-05 0.00092150354 -0.00098962729 -0.00014487014 -513.9465 0 Loop time of 0.752881 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.944588593 -513.94650175 -513.94650175 Force two-norm initial, final = 0.439056 1.21569e-06 Force max component initial, final = 0.377203 7.87319e-07 Final line search alpha, max atom move = 1 7.87319e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61555 | 0.61555 | 0.61555 | 0.0 | 81.76 Neigh | 0.055154 | 0.055154 | 0.055154 | 0.0 | 7.33 Comm | 0.022112 | 0.022112 | 0.022112 | 0.0 | 2.94 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.07 Other | | 0.05939 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24685 ave 24685 max 24685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24685 Ave neighs/atom = 212.802 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513336 -513.99402 -513.99402 -411.03708 -305.57975 -169.55493 -757.97654 -513.99402 0 1513400 -513.99837 -513.99837 -16.142852 -43.94518 -12.449575 7.9661973 -513.99837 0 1513500 -513.99871 -513.99871 -1.5285225 -4.7372386 0.36623786 -0.21456679 -513.99871 0 1513600 -513.99873 -513.99873 1.1973068 0.70681894 1.3814773 1.5036242 -513.99873 0 1513700 -513.99873 -513.99873 -0.15310799 0.14033341 -0.4580977 -0.14155969 -513.99873 0 1513800 -513.99873 -513.99873 0.0012963611 0.0052670872 -0.021981219 0.020603215 -513.99873 0 1513900 -513.99873 -513.99873 -0.01194579 -0.0023242463 0.0094412918 -0.042954416 -513.99873 0 1514000 -513.99873 -513.99873 0.0040175292 0.0038229266 0.0034859019 0.0047437593 -513.99873 0 1514030 -513.99873 -513.99873 -0.0003153154 -0.00032095072 -0.00026473939 -0.0003602561 -513.99873 0 Loop time of 0.837962 on 1 procs for 694 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.994024473 -513.998732933 -513.998732933 Force two-norm initial, final = 0.688716 5.79934e-07 Force max component initial, final = 0.603008 2.86558e-07 Final line search alpha, max atom move = 1 2.86558e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69945 | 0.69945 | 0.69945 | 0.0 | 83.47 Neigh | 0.046434 | 0.046434 | 0.046434 | 0.0 | 5.54 Comm | 0.024083 | 0.024083 | 0.024083 | 0.0 | 2.87 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.07 Other | | 0.06722 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24729 ave 24729 max 24729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24729 Ave neighs/atom = 213.181 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514030 -514.07357 -514.07357 -519.40059 -327.47949 -213.72135 -1017.0009 -514.07357 0 1514100 -514.0807 -514.0807 -66.297058 57.236008 -145.49809 -110.62909 -514.0807 0 1514200 -514.08159 -514.08159 9.9374703 20.050416 -16.874746 26.636741 -514.08159 0 1514300 -514.08161 -514.08161 -2.585927 3.4111233 -6.554598 -4.6143065 -514.08161 0 1514400 -514.08161 -514.08161 0.27184258 0.63351116 -0.1073396 0.28935619 -514.08161 0 1514500 -514.08161 -514.08161 -0.090238255 -0.39219679 -0.054102922 0.17558495 -514.08161 0 1514600 -514.08161 -514.08161 -0.033608287 -0.082531444 0.086384913 -0.10467833 -514.08161 0 1514700 -514.08161 -514.08161 0.082327215 0.13841208 0.074902349 0.033667213 -514.08161 0 1514800 -514.08161 -514.08161 -0.00034378969 0.0019363451 -0.0028664903 -0.00010122382 -514.08161 0 1514900 -514.08161 -514.08161 4.1347516e-06 4.3686279e-06 4.4290715e-06 3.6065555e-06 -514.08161 0 1515000 -514.08161 -514.08161 -1.1433951e-06 -1.4981527e-06 -1.7437278e-06 -1.8830482e-07 -514.08161 0 1515008 -514.08161 -514.08161 -5.5606202e-08 -3.4066778e-08 -7.7374812e-08 -5.5377015e-08 -514.08161 0 Loop time of 1.13943 on 1 procs for 978 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.07356965 -514.081613316 -514.081613316 Force two-norm initial, final = 0.901345 1.35889e-10 Force max component initial, final = 0.808444 6.14536e-11 Final line search alpha, max atom move = 1 6.14536e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94367 | 0.94367 | 0.94367 | 0.0 | 82.82 Neigh | 0.072253 | 0.072253 | 0.072253 | 0.0 | 6.34 Comm | 0.03331 | 0.03331 | 0.03331 | 0.0 | 2.92 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.08 Other | | 0.08911 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24751 ave 24751 max 24751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24751 Ave neighs/atom = 213.371 Neighbor list builds = 143 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515008 -514.18959 -514.18959 -592.57468 -285.85027 -236.91261 -1254.9611 -514.18959 0 1515100 -514.20045 -514.20045 -63.250923 -62.375313 7.3790393 -134.75649 -514.20045 0 1515200 -514.20081 -514.20081 2.5360392 39.640917 -27.508863 -4.5239361 -514.20081 0 1515300 -514.20083 -514.20083 -1.063744 2.5618144 -6.2809238 0.52787744 -514.20083 0 1515400 -514.20084 -514.20084 1.9867966 2.5023348 2.2835438 1.1745112 -514.20084 0 1515500 -514.20084 -514.20084 0.052200597 0.070475078 0.10217773 -0.016051013 -514.20084 0 1515600 -514.20084 -514.20084 0.00071401291 -0.00046999459 0.0027682548 -0.00015622145 -514.20084 0 1515700 -514.20084 -514.20084 0.0001744007 0.00056863525 0.00018481854 -0.00023025167 -514.20084 0 1515705 -514.20084 -514.20084 -0.00022241682 -0.00064975022 -9.6792106e-05 7.9291875e-05 -514.20084 0 Loop time of 0.99573 on 1 procs for 697 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.189588892 -514.200836136 -514.200836136 Force two-norm initial, final = 1.08483 5.28406e-07 Force max component initial, final = 0.996637 5.15478e-07 Final line search alpha, max atom move = 1 5.15478e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7783 | 0.7783 | 0.7783 | 0.0 | 78.16 Neigh | 0.10777 | 0.10777 | 0.10777 | 0.0 | 10.82 Comm | 0.030567 | 0.030567 | 0.030567 | 0.0 | 3.07 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.07 Other | | 0.07821 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24763 ave 24763 max 24763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24763 Ave neighs/atom = 213.474 Neighbor list builds = 190 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515705 -514.34537 -514.34537 -630.9568 -197.97096 -236.45894 -1458.4405 -514.34537 0 1515800 -514.35843 -514.35843 -1.6781833 -41.045198 123.64282 -87.632173 -514.35843 0 1515900 -514.35892 -514.35892 -1.7829568 -9.5102044 5.842816 -1.6814822 -514.35892 0 1516000 -514.35893 -514.35893 1.0267112 1.4327903 0.34109955 1.3062438 -514.35893 0 1516100 -514.35893 -514.35893 0.09640138 0.70938303 -1.63931 1.2191311 -514.35893 0 1516148 -514.35893 -514.35893 -0.023856449 -0.049896321 -0.028591837 0.0069188122 -514.35893 0 Loop time of 0.589327 on 1 procs for 443 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.345369131 -514.358925781 -514.358925781 Force two-norm initial, final = 1.23692 6.55352e-05 Force max component initial, final = 1.15699 3.95402e-05 Final line search alpha, max atom move = 1 3.95402e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46842 | 0.46842 | 0.46842 | 0.0 | 79.48 Neigh | 0.056302 | 0.056302 | 0.056302 | 0.0 | 9.55 Comm | 0.018214 | 0.018214 | 0.018214 | 0.0 | 3.09 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.08 Other | | 0.04583 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24787 ave 24787 max 24787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24787 Ave neighs/atom = 213.681 Neighbor list builds = 100 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516148 -514.53927 -514.53927 -638.7012 -99.779805 -217.74979 -1598.574 -514.53927 0 1516200 -514.55268 -514.55268 146.24821 96.360891 12.916856 329.46687 -514.55268 0 1516300 -514.55362 -514.55362 -5.7087686 -42.011204 12.295337 12.589562 -514.55362 0 1516400 -514.55365 -514.55365 -2.2139443 -2.0761188 -2.4727177 -2.0929965 -514.55365 0 1516500 -514.55365 -514.55365 0.056029666 0.092404875 0.21982045 -0.14413632 -514.55365 0 1516600 -514.55365 -514.55365 -0.085177611 -0.11475043 -0.082675263 -0.058107143 -514.55365 0 1516700 -514.55365 -514.55365 -0.27983284 -0.25235701 -0.48277207 -0.10436943 -514.55365 0 1516800 -514.55365 -514.55365 -0.041858113 -0.0029004448 -0.047465327 -0.075208568 -514.55365 0 1516896 -514.55365 -514.55365 -0.00052367688 -0.011097696 -0.0098112975 0.019337962 -514.55365 0 Loop time of 0.934991 on 1 procs for 748 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.539267791 -514.553652988 -514.553652988 Force two-norm initial, final = 1.34187 1.93901e-05 Force max component initial, final = 1.26681 1.53234e-05 Final line search alpha, max atom move = 1 1.53234e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76292 | 0.76292 | 0.76292 | 0.0 | 81.60 Neigh | 0.069351 | 0.069351 | 0.069351 | 0.0 | 7.42 Comm | 0.027751 | 0.027751 | 0.027751 | 0.0 | 2.97 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.07 Other | | 0.07416 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24799 ave 24799 max 24799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24799 Ave neighs/atom = 213.784 Neighbor list builds = 126 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516896 -514.76375 -514.76375 -608.829 -4.9487571 -174.67779 -1646.8604 -514.76375 0 1516900 -514.77018 -514.77018 -1679.4149 -2467.7455 -1352.7191 -1217.78 -514.77018 0 1517000 -514.77686 -514.77686 -147.50459 -183.6668 85.760781 -344.60775 -514.77686 0 1517100 -514.77729 -514.77729 -7.5339619 -1.008793 -15.624858 -5.9682348 -514.77729 0 1517200 -514.77729 -514.77729 5.7166844 4.7024603 4.8641758 7.583417 -514.77729 0 1517300 -514.7773 -514.7773 2.0630119 0.39974385 3.1157497 2.6735423 -514.7773 0 1517400 -514.7773 -514.7773 0.44988518 0.20871262 0.28600734 0.8549356 -514.7773 0 1517500 -514.7773 -514.7773 -0.017032957 -0.042700262 0.06231356 -0.070712169 -514.7773 0 1517600 -514.7773 -514.7773 -5.9547276e-05 0.0053089608 0.0012257122 -0.0067133149 -514.7773 0 1517700 -514.7773 -514.7773 -2.9112633e-07 2.4086085e-07 -6.8561377e-07 -4.2862607e-07 -514.7773 0 1517800 -514.7773 -514.7773 -1.88349e-08 3.0574699e-09 -6.6903555e-08 7.3413845e-09 -514.7773 0 1517815 -514.7773 -514.7773 7.2189338e-09 1.0565452e-08 2.6966042e-09 8.3947453e-09 -514.7773 0 Loop time of 1.11665 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.763749207 -514.777297415 -514.777297415 Force two-norm initial, final = 1.37562 1.67373e-11 Force max component initial, final = 1.30379 8.35625e-12 Final line search alpha, max atom move = 1 8.35625e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93129 | 0.93129 | 0.93129 | 0.0 | 83.40 Neigh | 0.061679 | 0.061679 | 0.061679 | 0.0 | 5.52 Comm | 0.032347 | 0.032347 | 0.032347 | 0.0 | 2.90 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.08 Other | | 0.09026 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 118 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517815 -515.00583 -515.00583 -542.52479 69.749406 -102.71589 -1594.6079 -515.00583 0 1517900 -515.01702 -515.01702 -84.781282 -158.84743 -49.585695 -45.91072 -515.01702 0 1518000 -515.01728 -515.01728 -10.515287 -6.460071 -10.61781 -14.46798 -515.01728 0 1518100 -515.01729 -515.01729 0.28595904 -1.1166054 -1.0876564 3.062139 -515.01729 0 1518200 -515.01729 -515.01729 0.0012509713 -0.028323058 0.017187627 0.014888345 -515.01729 0 1518300 -515.01729 -515.01729 -0.0002938707 -5.3891486e-05 -0.00017900374 -0.00064871688 -515.01729 0 1518400 -515.01729 -515.01729 -9.9374258e-06 -1.3823247e-05 1.163961e-05 -2.7628641e-05 -515.01729 0 1518424 -515.01729 -515.01729 -8.7703804e-06 4.4146386e-05 -3.8185553e-05 -3.2271974e-05 -515.01729 0 Loop time of 0.751733 on 1 procs for 609 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.005834171 -515.017290159 -515.017290159 Force two-norm initial, final = 1.32989 5.28768e-08 Force max component initial, final = 1.26138 3.48915e-08 Final line search alpha, max atom move = 1 3.48915e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60001 | 0.60001 | 0.60001 | 0.0 | 79.82 Neigh | 0.070215 | 0.070215 | 0.070215 | 0.0 | 9.34 Comm | 0.022923 | 0.022923 | 0.022923 | 0.0 | 3.05 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.07 Other | | 0.05788 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24846 ave 24846 max 24846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24846 Ave neighs/atom = 214.19 Neighbor list builds = 136 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518424 -515.24954 -515.24954 -452.13897 103.36354 -5.5085043 -1454.2719 -515.24954 0 1518500 -515.25815 -515.25815 -10.471691 -12.285118 -16.890524 -2.2394305 -515.25815 0 1518600 -515.25832 -515.25832 1.752328 4.664544 2.3981651 -1.8057251 -515.25832 0 1518700 -515.25832 -515.25832 -0.14318868 0.51655879 -2.5125812 1.5664564 -515.25832 0 1518800 -515.25832 -515.25832 0.16027027 -0.80746739 0.74183777 0.54644045 -515.25832 0 1518900 -515.25832 -515.25832 -0.34078709 0.18853794 -3.3441318 2.1332326 -515.25832 0 1519000 -515.25832 -515.25832 -0.33951718 0.0071253548 -0.46882829 -0.55684861 -515.25832 0 1519100 -515.25832 -515.25832 -0.0068795245 0.030378643 -0.025052739 -0.025964477 -515.25832 0 1519164 -515.25832 -515.25832 0.0039421036 0.0037506952 0.0042614543 0.0038141613 -515.25832 0 Loop time of 0.812449 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.249537493 -515.258323027 -515.258323027 Force two-norm initial, final = 1.21409 8.96468e-06 Force max component initial, final = 1.14963 3.3674e-06 Final line search alpha, max atom move = 1 3.3674e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68359 | 0.68359 | 0.68359 | 0.0 | 84.14 Neigh | 0.040836 | 0.040836 | 0.040836 | 0.0 | 5.03 Comm | 0.02345 | 0.02345 | 0.02345 | 0.0 | 2.89 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.08 Other | | 0.06377 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24842 ave 24842 max 24842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24842 Ave neighs/atom = 214.155 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519164 -515.47874 -515.47874 -353.00338 82.555165 107.96361 -1249.5289 -515.47874 0 1519200 -515.48453 -515.48453 150.21458 170.95221 9.1927712 270.49875 -515.48453 0 1519300 -515.48486 -515.48486 1.6412569 8.4482875 -5.7140692 2.1895523 -515.48486 0 1519400 -515.48487 -515.48487 -0.075470511 2.4377543 1.0641223 -3.7282881 -515.48487 0 1519500 -515.48487 -515.48487 1.3801843 2.3441745 1.0480262 0.74835206 -515.48487 0 1519600 -515.48487 -515.48487 0.0049907871 -0.12256382 0.088146049 0.049390135 -515.48487 0 1519700 -515.48487 -515.48487 2.8980341e-05 -0.00041109416 8.3354311e-05 0.00041468087 -515.48487 0 1519771 -515.48487 -515.48487 -3.4319911e-05 -3.8809671e-05 -2.9181567e-05 -3.4968494e-05 -515.48487 0 Loop time of 0.716164 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.478740396 -515.484869213 -515.484869213 Force two-norm initial, final = 1.04859 5.40473e-08 Force max component initial, final = 0.987308 3.06502e-08 Final line search alpha, max atom move = 1 3.06502e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58765 | 0.58765 | 0.58765 | 0.0 | 82.06 Neigh | 0.028675 | 0.028675 | 0.028675 | 0.0 | 4.00 Comm | 0.042356 | 0.042356 | 0.042356 | 0.0 | 5.91 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.08 Other | | 0.05679 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519771 -515.67951 -515.67951 -259.04824 6.6878617 226.02011 -1009.8527 -515.67951 0 1519800 -515.68315 -515.68315 -10.192978 -12.471364 -19.589128 1.4815578 -515.68315 0 1519900 -515.68338 -515.68338 -8.471303 3.6129857 -24.556649 -4.4702462 -515.68338 0 1520000 -515.68338 -515.68338 -0.018520574 -0.87646198 0.078193607 0.74270665 -515.68338 0 1520100 -515.68338 -515.68338 0.26033407 -0.3610728 0.77196924 0.37010578 -515.68338 0 1520200 -515.68338 -515.68338 -0.00096382759 -0.00035743544 -0.0015178588 -0.0010161885 -515.68338 0 1520300 -515.68338 -515.68338 -7.9966681e-06 -3.8986896e-05 2.5069255e-05 -1.0072364e-05 -515.68338 0 1520342 -515.68338 -515.68338 3.4779836e-07 -2.2691458e-06 3.0381123e-06 2.7442861e-07 -515.68338 0 Loop time of 0.680571 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.679506426 -515.683381746 -515.683381746 Force two-norm initial, final = 0.863985 4.43238e-09 Force max component initial, final = 0.797673 2.39911e-09 Final line search alpha, max atom move = 1 2.39911e-09 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56912 | 0.56912 | 0.56912 | 0.0 | 83.62 Neigh | 0.035443 | 0.035443 | 0.035443 | 0.0 | 5.21 Comm | 0.019825 | 0.019825 | 0.019825 | 0.0 | 2.91 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.08 Other | | 0.05551 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 214.207 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520342 -515.84165 -515.84165 -180.07447 -112.68027 336.41298 -763.95613 -515.84165 0 1520400 -515.84379 -515.84379 -6.9970791 -7.2684573 9.4185227 -23.141303 -515.84379 0 1520500 -515.84384 -515.84384 -0.97900948 -0.87862172 -0.74092105 -1.3174857 -515.84384 0 1520600 -515.84384 -515.84384 0.43766661 1.2849969 0.68363549 -0.6556326 -515.84384 0 1520700 -515.84384 -515.84384 -0.60044175 -0.48174569 -0.59757947 -0.72200008 -515.84384 0 1520703 -515.84384 -515.84384 0.29392988 0.36297111 0.43255695 0.086261596 -515.84384 0 Loop time of 0.429452 on 1 procs for 361 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 = -515.841645322 -515.843840336 -515.843840336 Force two-norm initial, final = 0.699802 0.000460393 Force max component initial, final = 0.603317 0.00034151 Final line search alpha, max atom move = 1 0.00034151 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35027 | 0.35027 | 0.35027 | 0.0 | 81.56 Neigh | 0.032256 | 0.032256 | 0.032256 | 0.0 | 7.51 Comm | 0.012918 | 0.012918 | 0.012918 | 0.0 | 3.01 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.08 Other | | 0.03356 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24852 ave 24852 max 24852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24852 Ave neighs/atom = 214.241 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520703 -515.95941 -515.95941 -117.22855 -254.1403 431.19695 -528.7423 -515.95941 0 1520800 -515.96048 -515.96048 -5.5619018 -8.9453018 -6.8270162 -0.9133874 -515.96048 0 1520900 -515.96049 -515.96049 3.6317123 7.1949599 1.1419083 2.5582687 -515.96049 0 1521000 -515.96049 -515.96049 0.55984274 -0.7561702 2.2796817 0.15601667 -515.96049 0 1521100 -515.96049 -515.96049 0.1147789 0.41613938 -0.7418517 0.67004901 -515.96049 0 1521200 -515.96049 -515.96049 0.047368389 0.056714919 0.051480306 0.033909941 -515.96049 0 1521300 -515.96049 -515.96049 -0.0028926784 -0.0017693132 0.013014124 -0.019922846 -515.96049 0 1521400 -515.96049 -515.96049 -0.00035751618 -0.00098419585 -0.00015411318 6.5760485e-05 -515.96049 0 1521500 -515.96049 -515.96049 1.7741118e-09 1.3875859e-08 5.9290033e-09 -1.4482527e-08 -515.96049 0 1521511 -515.96049 -515.96049 -5.7161817e-08 2.4887596e-08 1.1082738e-07 -3.0720042e-07 -515.96049 0 Loop time of 0.950577 on 1 procs for 808 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.959410452 -515.960490736 -515.960490736 Force two-norm initial, final = 0.595122 2.59611e-10 Force max component initial, final = 0.41751 2.42602e-10 Final line search alpha, max atom move = 1 2.42602e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81538 | 0.81538 | 0.81538 | 0.0 | 85.78 Neigh | 0.028349 | 0.028349 | 0.028349 | 0.0 | 2.98 Comm | 0.026701 | 0.026701 | 0.026701 | 0.0 | 2.81 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.08 Other | | 0.07926 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521511 -516.03146 -516.03146 -67.789562 -394.39224 504.00866 -312.98511 -516.03146 0 1521600 -516.03189 -516.03189 -11.21283 -13.628103 1.0655233 -21.075912 -516.03189 0 1521700 -516.0319 -516.0319 -4.2826971 -8.6992578 1.4768668 -5.6257002 -516.0319 0 1521800 -516.0319 -516.0319 -2.7392963 -5.468307 0.034241994 -2.783824 -516.0319 0 1521900 -516.03191 -516.03191 0.30963135 0.56061676 0.01594237 0.35233493 -516.03191 0 1522000 -516.03191 -516.03191 0.0020312729 0.0017729502 0.0023754719 0.0019453965 -516.03191 0 1522100 -516.03191 -516.03191 0.00013660066 0.00022161794 -2.2441073e-05 0.00021062513 -516.03191 0 1522164 -516.03191 -516.03191 3.0036599e-05 4.1538657e-05 3.2052716e-06 4.5365868e-05 -516.03191 0 Loop time of 0.724923 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 = -516.031460858 -516.031905754 -516.031905754 Force two-norm initial, final = 0.570148 4.88864e-08 Force max component initial, final = 0.39795 3.5822e-08 Final line search alpha, max atom move = 1 3.5822e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61238 | 0.61238 | 0.61238 | 0.0 | 84.48 Neigh | 0.032916 | 0.032916 | 0.032916 | 0.0 | 4.54 Comm | 0.020839 | 0.020839 | 0.020839 | 0.0 | 2.87 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.08 Other | | 0.05807 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522164 -516.06042 -516.06042 -26.756845 -509.95321 552.40598 -122.7233 -516.06042 0 1522200 -516.06059 -516.06059 5.1828325 17.871288 -1.0842871 -1.2385034 -516.06059 0 1522300 -516.06059 -516.06059 1.2677209 0.1469292 2.5392785 1.116955 -516.06059 0 1522400 -516.06059 -516.06059 -0.032570609 -0.036380832 -0.023769749 -0.037561246 -516.06059 0 1522499 -516.06059 -516.06059 5.1961449e-05 3.4639608e-05 7.4837201e-05 4.6407538e-05 -516.06059 0 Loop time of 0.43982 on 1 procs for 335 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 = -516.060417037 -516.060590882 -516.060590882 Force two-norm initial, final = 0.60269 8.67186e-08 Force max component initial, final = 0.436146 5.90696e-08 Final line search alpha, max atom move = 1 5.90696e-08 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37335 | 0.37335 | 0.37335 | 0.0 | 84.89 Neigh | 0.0091987 | 0.0091987 | 0.0091987 | 0.0 | 2.09 Comm | 0.011393 | 0.011393 | 0.011393 | 0.0 | 2.59 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.08 Other | | 0.04548 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 1522499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522499 -516.05212 -516.05212 9.1878826 -583.75815 573.65791 37.663887 -516.05212 0 1522500 -516.05226 -516.05226 -16.290109 -3.1272902 -20.997095 -24.745942 -516.05226 0 1522600 -516.05227 -516.05227 0.032061416 0.15099981 -0.3715368 0.31672124 -516.05227 0 1522700 -516.05227 -516.05227 0.0017402231 -0.023655695 0.016016103 0.012860261 -516.05227 0 1522800 -516.05227 -516.05227 6.6086782e-05 7.9479731e-05 5.5218447e-05 6.3562168e-05 -516.05227 0 1522900 -516.05227 -516.05227 -6.268859e-08 -1.8958886e-06 2.8502197e-06 -1.1423968e-06 -516.05227 0 1522954 -516.05227 -516.05227 1.3261939e-07 1.6159057e-07 1.0733181e-07 1.289358e-07 -516.05227 0 Loop time of 0.547764 on 1 procs for 455 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.052124124 -516.052266427 -516.052266427 Force two-norm initial, final = 0.647074 1.88527e-10 Force max component initial, final = 0.460893 1.27618e-10 Final line search alpha, max atom move = 1 1.27618e-10 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48202 | 0.48202 | 0.48202 | 0.0 | 88.00 Neigh | 0.002753 | 0.002753 | 0.002753 | 0.0 | 0.50 Comm | 0.014851 | 0.014851 | 0.014851 | 0.0 | 2.71 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.08 Other | | 0.04761 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24952 ave 24952 max 24952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24952 Ave neighs/atom = 215.103 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 : 1522954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522954 -516.05864 -516.05864 -5.8549908 -1.5286 11.37278 -27.409152 -516.05864 0 1523000 -516.05865 -516.05865 -0.53130571 -0.76326672 -0.36664264 -0.46400777 -516.05865 0 1523100 -516.05865 -516.05865 -0.16730634 -0.17898662 -0.4563883 0.13345588 -516.05865 0 1523200 -516.05865 -516.05865 0.036570793 0.029754166 0.023161975 0.05679624 -516.05865 0 1523283 -516.05865 -516.05865 -0.00023963951 0.0033069192 -0.0028358596 -0.0011899782 -516.05865 0 Loop time of 0.411946 on 1 procs for 329 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.058644208 -516.058647027 -516.058647027 Force two-norm initial, final = 0.0248442 5.74989e-06 Force max component initial, final = 0.0216404 2.61091e-06 Final line search alpha, max atom move = 1 2.61091e-06 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36229 | 0.36229 | 0.36229 | 0.0 | 87.95 Neigh | 0.0017872 | 0.0017872 | 0.0017872 | 0.0 | 0.43 Comm | 0.011011 | 0.011011 | 0.011011 | 0.0 | 2.67 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.08 Other | | 0.03646 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24945 ave 24945 max 24945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24945 Ave neighs/atom = 215.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523283 -516.02214 -516.02214 42.598827 -605.95186 571.66657 162.08178 -516.02214 0 1523300 -516.02236 -516.02236 -4.8614277 -23.704671 -0.20772672 9.3281148 -516.02236 0 1523400 -516.02237 -516.02237 -1.8503342 0.14158262 0.33549755 -6.0280828 -516.02237 0 1523500 -516.02237 -516.02237 -0.69370543 -1.2928637 0.68305955 -1.4713122 -516.02237 0 1523600 -516.02237 -516.02237 -0.27681029 -0.54392594 0.2126532 -0.49915813 -516.02237 0 1523700 -516.02237 -516.02237 -0.077903071 -0.073472388 -0.091138485 -0.06909834 -516.02237 0 1523800 -516.02237 -516.02237 0.00082017451 -0.0040121805 0.00300859 0.003464114 -516.02237 0 1523900 -516.02237 -516.02237 2.2181267e-05 6.8749423e-05 2.3838255e-06 -4.5894478e-06 -516.02237 0 1524000 -516.02237 -516.02237 1.1725743e-07 9.8931586e-08 1.7692203e-07 7.5918673e-08 -516.02237 0 1524045 -516.02237 -516.02237 -5.8940184e-08 -2.2850846e-09 -3.5929819e-08 -1.3860565e-07 -516.02237 0 Loop time of 0.941743 on 1 procs for 762 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.022137763 -516.022367791 -516.022367791 Force two-norm initial, final = 0.671785 1.20029e-10 Force max component initial, final = 0.478416 1.0943e-10 Final line search alpha, max atom move = 1 1.0943e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82156 | 0.82156 | 0.82156 | 0.0 | 87.24 Neigh | 0.012466 | 0.012466 | 0.012466 | 0.0 | 1.32 Comm | 0.025555 | 0.025555 | 0.025555 | 0.0 | 2.71 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.08 Other | | 0.08122 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24925 ave 24925 max 24925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24925 Ave neighs/atom = 214.871 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 : 1524045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524045 -515.96588 -515.96588 76.564157 -570.73779 538.49657 261.93369 -515.96588 0 1524100 -515.96622 -515.96622 -2.0633783 -3.7934749 6.688877 -9.085537 -515.96622 0 1524200 -515.96623 -515.96623 -0.04310302 0.041199705 -0.20073199 0.030223221 -515.96623 0 1524300 -515.96623 -515.96623 0.16387843 0.19000486 0.16551222 0.13611821 -515.96623 0 1524400 -515.96623 -515.96623 0.00012341491 0.000121919 0.00012603168 0.00012229405 -515.96623 0 1524500 -515.96623 -515.96623 -1.2732624e-09 -6.0887549e-08 5.9593716e-08 -2.5259537e-09 -515.96623 0 1524549 -515.96623 -515.96623 -8.2517002e-09 -2.0199911e-08 -1.2192152e-08 7.6369618e-09 -515.96623 0 Loop time of 0.635071 on 1 procs for 504 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.965876914 -515.966229034 -515.966229034 Force two-norm initial, final = 0.657384 2.02865e-11 Force max component initial, final = 0.450624 1.5954e-11 Final line search alpha, max atom move = 1 1.5954e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5485 | 0.5485 | 0.5485 | 0.0 | 86.37 Neigh | 0.013167 | 0.013167 | 0.013167 | 0.0 | 2.07 Comm | 0.017613 | 0.017613 | 0.017613 | 0.0 | 2.77 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.09 Other | | 0.05514 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24914 ave 24914 max 24914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24914 Ave neighs/atom = 214.776 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524549 -515.89938 -515.89938 112.53927 -481.13235 481.55728 337.19289 -515.89938 0 1524600 -515.89982 -515.89982 5.3891776 -1.102013 2.6595968 14.609949 -515.89982 0 1524700 -515.89983 -515.89983 1.7730001 2.6313193 2.4128335 0.27484759 -515.89983 0 1524800 -515.89983 -515.89983 0.16899425 -1.1541038 -0.049528806 1.7106153 -515.89983 0 1524900 -515.89983 -515.89983 -0.59247911 -0.55402764 -0.66241697 -0.56099272 -515.89983 0 1525000 -515.89983 -515.89983 0.0061676842 0.0058978011 0.0059211614 0.00668409 -515.89983 0 1525100 -515.89983 -515.89983 2.4386532e-05 2.6039593e-05 2.0060504e-05 2.7059499e-05 -515.89983 0 1525200 -515.89983 -515.89983 1.2864401e-06 1.100154e-06 1.4595463e-06 1.2996201e-06 -515.89983 0 1525300 -515.89983 -515.89983 1.0313968e-08 1.8797769e-08 -3.0375505e-09 1.5181685e-08 -515.89983 0 1525347 -515.89983 -515.89983 1.5741472e-09 -1.1726789e-09 5.8159038e-10 5.3135302e-09 -515.89983 0 Loop time of 1.02025 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 = -515.899376762 -515.899828816 -515.899828816 Force two-norm initial, final = 0.60659 5.7298e-12 Force max component initial, final = 0.380229 4.19528e-12 Final line search alpha, max atom move = 1 4.19528e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88024 | 0.88024 | 0.88024 | 0.0 | 86.28 Neigh | 0.022774 | 0.022774 | 0.022774 | 0.0 | 2.23 Comm | 0.028368 | 0.028368 | 0.028368 | 0.0 | 2.78 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.08 Other | | 0.08783 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24912 ave 24912 max 24912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24912 Ave neighs/atom = 214.759 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 : 1525347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525347 -515.8317 -515.8317 147.03769 -349.9533 404.8294 386.23699 -515.8317 0 1525400 -515.83218 -515.83218 -3.9810439 1.1442676 -4.0873657 -9.0000336 -515.83218 0 1525500 -515.83219 -515.83219 0.076546352 1.0082014 0.11956153 -0.89812387 -515.83219 0 1525600 -515.83219 -515.83219 0.00094310387 0.0074977314 -0.034787276 0.030118856 -515.83219 0 1525671 -515.83219 -515.83219 -0.00024128397 -0.00052814524 -0.00072949021 0.00053378355 -515.83219 0 Loop time of 0.423407 on 1 procs for 324 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 = -515.831695186 -515.8321909 -515.8321909 Force two-norm initial, final = 0.529819 2.1642e-06 Force max component initial, final = 0.319668 5.76006e-07 Final line search alpha, max atom move = 1 5.76006e-07 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35589 | 0.35589 | 0.35589 | 0.0 | 84.05 Neigh | 0.019895 | 0.019895 | 0.019895 | 0.0 | 4.70 Comm | 0.012109 | 0.012109 | 0.012109 | 0.0 | 2.86 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.08 Other | | 0.03514 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24912 ave 24912 max 24912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24912 Ave neighs/atom = 214.759 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 : 1525671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525671 -515.77044 -515.77044 170.18891 -203.70274 312.75521 401.51425 -515.77044 0 1525700 -515.77087 -515.77087 -0.62701509 -9.2164963 12.685389 -5.3499381 -515.77087 0 1525800 -515.7709 -515.7709 -0.17518342 -0.36880665 -0.25031114 0.093567515 -515.7709 0 1525900 -515.77091 -515.77091 -0.081625257 -0.042798029 -0.24120539 0.039127647 -515.77091 0 1526000 -515.77091 -515.77091 -0.23545886 -0.32727698 0.041420809 -0.42052041 -515.77091 0 1526100 -515.77091 -515.77091 0.0063803414 -0.015659374 -0.0058930564 0.040693455 -515.77091 0 1526200 -515.77091 -515.77091 1.2582583e-05 -1.5935602e-05 -6.1459269e-06 5.9829279e-05 -515.77091 0 1526300 -515.77091 -515.77091 5.5201279e-07 5.1486693e-07 6.3356662e-07 5.0760483e-07 -515.77091 0 1526400 -515.77091 -515.77091 5.8952746e-09 -7.8222388e-09 4.554503e-08 -2.0036967e-08 -515.77091 0 1526440 -515.77091 -515.77091 -1.7650822e-08 -2.1490978e-08 -7.2150646e-09 -2.4246424e-08 -515.77091 0 Loop time of 1.03054 on 1 procs for 769 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.770442454 -515.770905144 -515.770905144 Force two-norm initial, final = 0.442205 2.90781e-11 Force max component initial, final = 0.317079 1.91472e-11 Final line search alpha, max atom move = 1 1.91472e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89045 | 0.89045 | 0.89045 | 0.0 | 86.41 Neigh | 0.022389 | 0.022389 | 0.022389 | 0.0 | 2.17 Comm | 0.027966 | 0.027966 | 0.027966 | 0.0 | 2.71 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.08 Other | | 0.08871 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24928 ave 24928 max 24928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24928 Ave neighs/atom = 214.897 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526440 -515.72138 -515.72138 162.99636 -94.593602 207.99933 375.58336 -515.72138 0 1526500 -515.72172 -515.72172 -2.0358461 -2.5818612 -1.2861527 -2.2395245 -515.72172 0 1526600 -515.72173 -515.72173 1.0405569 2.0490885 -0.86120778 1.93379 -515.72173 0 1526700 -515.72173 -515.72173 1.0227262 0.16898253 1.7860911 1.113105 -515.72173 0 1526800 -515.72173 -515.72173 5.0836199 2.1551304 6.3496374 6.7460919 -515.72173 0 1526900 -515.72173 -515.72173 0.12826384 0.47920592 -0.089323075 -0.005091332 -515.72173 0 1527000 -515.72173 -515.72173 0.010973401 0.021835481 -0.0039178697 0.015002591 -515.72173 0 1527059 -515.72173 -515.72173 -0.0114553 -0.0160735 -0.026334638 0.0080422367 -515.72173 0 Loop time of 0.82404 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.721379966 -515.721728247 -515.721728247 Force two-norm initial, final = 0.354917 2.66095e-05 Force max component initial, final = 0.296634 2.08006e-05 Final line search alpha, max atom move = 1 2.08006e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7112 | 0.7112 | 0.7112 | 0.0 | 86.31 Neigh | 0.019811 | 0.019811 | 0.019811 | 0.0 | 2.40 Comm | 0.02236 | 0.02236 | 0.02236 | 0.0 | 2.71 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.08 Other | | 0.0699 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24928 ave 24928 max 24928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24928 Ave neighs/atom = 214.897 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 : 1527059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527059 -515.68846 -515.68846 124.12589 -36.454276 95.164393 313.66757 -515.68846 0 1527100 -515.68864 -515.68864 -3.390384 -4.9340909 2.3547832 -7.5918442 -515.68864 0 1527200 -515.68866 -515.68866 -0.38474747 -0.50371077 -0.22436866 -0.42616298 -515.68866 0 1527300 -515.68866 -515.68866 -0.16908159 -0.022966479 -0.20240872 -0.28186957 -515.68866 0 1527312 -515.68866 -515.68866 -0.020028173 0.060616176 -0.040838496 -0.079862198 -515.68866 0 Loop time of 0.326986 on 1 procs for 253 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 = -515.688462777 -515.688658408 -515.688658408 Force two-norm initial, final = 0.26495 0.000128045 Force max component initial, final = 0.24776 6.308e-05 Final line search alpha, max atom move = 1 6.308e-05 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27876 | 0.27876 | 0.27876 | 0.0 | 85.25 Neigh | 0.012058 | 0.012058 | 0.012058 | 0.0 | 3.69 Comm | 0.008976 | 0.008976 | 0.008976 | 0.0 | 2.75 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.08 Other | | 0.02685 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24903 ave 24903 max 24903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24903 Ave neighs/atom = 214.681 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 : 1527312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527312 -515.67368 -515.67368 65.911972 -8.2066534 -19.931026 225.8736 -515.67368 0 1527400 -515.67375 -515.67375 3.2989314 4.0622745 0.76046385 5.0740558 -515.67375 0 1527500 -515.67375 -515.67375 -0.68629425 -0.20368356 -0.29004968 -1.5651495 -515.67375 0 1527600 -515.67375 -515.67375 -0.24929197 -0.68212141 0.26875817 -0.33451265 -515.67375 0 1527700 -515.67375 -515.67375 0.0038004826 0.0040609401 0.0038348688 0.0035056389 -515.67375 0 1527800 -515.67375 -515.67375 0.00010092276 -0.00033936112 0.00021530576 0.00042682363 -515.67375 0 1527900 -515.67375 -515.67375 -1.2579106e-07 -4.1383321e-07 1.0979308e-07 -7.3333049e-08 -515.67375 0 1527964 -515.67375 -515.67375 1.6567441e-07 1.2783024e-07 2.6573205e-08 3.4261978e-07 -515.67375 0 Loop time of 0.84646 on 1 procs for 652 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.673678647 -515.673753469 -515.673753469 Force two-norm initial, final = 0.180677 2.90357e-10 Force max component initial, final = 0.178428 2.70642e-10 Final line search alpha, max atom move = 1 2.70642e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73352 | 0.73352 | 0.73352 | 0.0 | 86.66 Neigh | 0.017809 | 0.017809 | 0.017809 | 0.0 | 2.10 Comm | 0.023351 | 0.023351 | 0.023351 | 0.0 | 2.76 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.08 Other | | 0.07096 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24895 ave 24895 max 24895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24895 Ave neighs/atom = 214.612 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 : 1527964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527964 -515.67708 -515.67708 -0.29186468 12.34773 -132.94929 119.72597 -515.67708 0 1528000 -515.67712 -515.67712 -0.79063779 -5.0429691 -0.83274327 3.503799 -515.67712 0 1528100 -515.67712 -515.67712 2.1315437 2.611073 1.6414025 2.1421554 -515.67712 0 1528200 -515.67712 -515.67712 -0.00018405528 -0.00013946872 -4.5183546e-05 -0.00036751357 -515.67712 0 1528300 -515.67712 -515.67712 -2.5955268e-07 4.5391461e-06 -1.4087537e-06 -3.9090505e-06 -515.67712 0 1528400 -515.67712 -515.67712 -2.7676503e-09 -8.5334004e-09 -8.2471714e-10 1.0551667e-09 -515.67712 0 1528403 -515.67712 -515.67712 1.0015545e-08 -5.8541564e-09 1.6382183e-08 1.9518608e-08 -515.67712 0 Loop time of 0.587853 on 1 procs for 439 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.677084818 -515.677119839 -515.677119839 Force two-norm initial, final = 0.144336 2.83346e-11 Force max component initial, final = 0.105028 1.54187e-11 Final line search alpha, max atom move = 1 1.54187e-11 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51225 | 0.51225 | 0.51225 | 0.0 | 87.14 Neigh | 0.00913 | 0.00913 | 0.00913 | 0.0 | 1.55 Comm | 0.015664 | 0.015664 | 0.015664 | 0.0 | 2.66 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.07 Other | | 0.05027 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 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 : 1528403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528403 -515.69704 -515.69704 -59.437334 53.548778 -239.93352 8.0727388 -515.69704 0 1528500 -515.69713 -515.69713 1.078891 2.2085507 -0.13256124 1.1606835 -515.69713 0 1528600 -515.69713 -515.69713 -0.010801115 0.22293886 -1.1909058 0.9355636 -515.69713 0 1528700 -515.69713 -515.69713 0.16701749 -0.073718824 0.25430125 0.32047004 -515.69713 0 1528746 -515.69713 -515.69713 -0.092564485 -0.0015417175 -0.15983746 -0.11631428 -515.69713 0 Loop time of 0.439184 on 1 procs for 343 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 = -515.697039959 -515.697126025 -515.697126025 Force two-norm initial, final = 0.201251 0.000172566 Force max component initial, final = 0.189544 0.000126275 Final line search alpha, max atom move = 1 0.000126275 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38832 | 0.38832 | 0.38832 | 0.0 | 88.42 Neigh | 0.0013783 | 0.0013783 | 0.0013783 | 0.0 | 0.31 Comm | 0.011457 | 0.011457 | 0.011457 | 0.0 | 2.61 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.01 Modify | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.08 Other | | 0.03762 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24927 ave 24927 max 24927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24927 Ave neighs/atom = 214.888 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 : 1528746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528746 -515.73048 -515.73048 -92.50416 145.7973 -336.38396 -86.925815 -515.73048 0 1528800 -515.73066 -515.73066 -1.1407765 0.28729249 -1.7403463 -1.9692757 -515.73066 0 1528900 -515.73066 -515.73066 -1.7013066 -1.0079034 -1.7434363 -2.35258 -515.73066 0 1529000 -515.73066 -515.73066 -0.4868937 -0.25472286 -0.54200799 -0.66395023 -515.73066 0 1529100 -515.73066 -515.73066 0.00061936221 0.012364848 -0.01221719 0.0017104285 -515.73066 0 1529200 -515.73066 -515.73066 -9.9763188e-05 -0.00026115115 0.0012538552 -0.0012919937 -515.73066 0 1529300 -515.73066 -515.73066 -1.6156284e-06 -1.6909992e-06 -1.7672336e-06 -1.3886524e-06 -515.73066 0 1529346 -515.73066 -515.73066 -7.6505141e-07 -1.1390451e-06 -7.152019e-07 -4.4090721e-07 -515.73066 0 Loop time of 0.751245 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 = -515.730475732 -515.730662643 -515.730662643 Force two-norm initial, final = 0.306126 1.12294e-09 Force max component initial, final = 0.265729 8.99665e-10 Final line search alpha, max atom move = 1 8.99665e-10 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66183 | 0.66183 | 0.66183 | 0.0 | 88.10 Neigh | 0.004252 | 0.004252 | 0.004252 | 0.0 | 0.57 Comm | 0.020276 | 0.020276 | 0.020276 | 0.0 | 2.70 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.09 Other | | 0.06411 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24952 ave 24952 max 24952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24952 Ave neighs/atom = 215.103 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 : 1529346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529346 -515.7729 -515.7729 -100.22845 271.60327 -419.79435 -152.49427 -515.7729 0 1529400 -515.77317 -515.77317 -13.124285 -20.460893 0.47873745 -19.3907 -515.77317 0 1529500 -515.77317 -515.77317 -0.13356043 -0.16511624 0.1352253 -0.37079034 -515.77317 0 1529600 -515.77317 -515.77317 -0.010989234 -0.26388878 0.082323345 0.14859773 -515.77317 0 1529700 -515.77317 -515.77317 -0.0089152639 -0.0092193383 0.005047292 -0.022573745 -515.77317 0 1529800 -515.77317 -515.77317 -0.0012354854 -0.0029114629 4.110291e-05 -0.00083609633 -515.77317 0 1529900 -515.77317 -515.77317 -1.7130388e-06 2.5209672e-06 -7.6329952e-06 -2.7088436e-08 -515.77317 0 1529982 -515.77317 -515.77317 -6.7373947e-08 -5.4308896e-08 -6.2154016e-08 -8.5658928e-08 -515.77317 0 Loop time of 0.823824 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 = -515.772895166 -515.773173755 -515.773173755 Force two-norm initial, final = 0.420756 2.03335e-10 Force max component initial, final = 0.331598 6.76612e-11 Final line search alpha, max atom move = 1 6.76612e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71875 | 0.71875 | 0.71875 | 0.0 | 87.25 Neigh | 0.01228 | 0.01228 | 0.01228 | 0.0 | 1.49 Comm | 0.022168 | 0.022168 | 0.022168 | 0.0 | 2.69 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.08 Other | | 0.06984 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4771 ave 4771 max 4771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24961 ave 24961 max 24961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24961 Ave neighs/atom = 215.181 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 : 1529982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529982 -515.81799 -515.81799 -93.210454 391.87976 -488.90669 -182.60443 -515.81799 0 1530000 -515.81827 -515.81827 -7.7152362 -0.12505026 -24.635147 1.614489 -515.81827 0 1530100 -515.8183 -515.8183 -0.10882276 -3.2747634 0.64407278 2.3042224 -515.8183 0 1530200 -515.8183 -515.8183 -0.18482738 1.4079515 -0.10349027 -1.8589433 -515.8183 0 1530300 -515.8183 -515.8183 -0.30984255 -0.74370608 0.51222931 -0.69805087 -515.8183 0 1530400 -515.8183 -515.8183 -0.0060068755 0.02031912 -0.0024217874 -0.035917959 -515.8183 0 1530500 -515.8183 -515.8183 -0.00012595968 -0.00021179209 -0.0010280231 0.00086193615 -515.8183 0 1530600 -515.8183 -515.8183 -8.8969418e-07 5.24174e-06 -8.7930077e-06 8.8218523e-07 -515.8183 0 1530700 -515.8183 -515.8183 -2.2127724e-10 4.3594696e-09 -1.9522009e-09 -3.0711004e-09 -515.8183 0 1530739 -515.8183 -515.8183 -7.1507663e-09 -1.9327112e-08 1.9190163e-08 -2.131535e-08 -515.8183 0 Loop time of 1.00354 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 = -515.817987767 -515.818304065 -515.818304065 Force two-norm initial, final = 0.521575 3.32109e-11 Force max component initial, final = 0.386162 1.68358e-11 Final line search alpha, max atom move = 1 1.68358e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8724 | 0.8724 | 0.8724 | 0.0 | 86.93 Neigh | 0.017968 | 0.017968 | 0.017968 | 0.0 | 1.79 Comm | 0.026865 | 0.026865 | 0.026865 | 0.0 | 2.68 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.08 Other | | 0.08533 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24933 ave 24933 max 24933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24933 Ave neighs/atom = 214.94 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530739 -515.85779 -515.85779 -72.917401 490.42501 -539.5225 -169.65472 -515.85779 0 1530800 -515.85806 -515.85806 2.5591292 4.1154156 -10.974429 14.536401 -515.85806 0 1530900 -515.85807 -515.85807 -2.0916919 1.3978192 -4.3855695 -3.2873254 -515.85807 0 1531000 -515.85807 -515.85807 -0.044140544 -0.97683404 -2.2162069 3.0606193 -515.85807 0 1531100 -515.85807 -515.85807 -2.2590536 -0.13949321 -1.586448 -5.0512196 -515.85807 0 1531200 -515.85807 -515.85807 0.015754097 0.073149483 0.0098280976 -0.03571529 -515.85807 0 1531300 -515.85807 -515.85807 -0.00034347678 -0.00033092344 -0.00029531815 -0.00040418876 -515.85807 0 1531307 -515.85807 -515.85807 5.2576624e-06 3.357436e-05 -0.00027560283 0.00025780145 -515.85807 0 Loop time of 0.776208 on 1 procs for 568 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 = -515.857788629 -515.858068493 -515.858068493 Force two-norm initial, final = 0.59492 3.36557e-07 Force max component initial, final = 0.42611 2.17709e-07 Final line search alpha, max atom move = 1 2.17709e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66891 | 0.66891 | 0.66891 | 0.0 | 86.18 Neigh | 0.017945 | 0.017945 | 0.017945 | 0.0 | 2.31 Comm | 0.022954 | 0.022954 | 0.022954 | 0.0 | 2.96 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.08 Other | | 0.06567 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24933 ave 24933 max 24933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24933 Ave neighs/atom = 214.94 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 : 1531307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531307 -515.88332 -515.88332 -41.815863 553.00671 -567.59209 -110.86221 -515.88332 0 1531400 -515.88351 -515.88351 -1.6010712 -4.4054166 4.0433715 -4.4411684 -515.88351 0 1531500 -515.88352 -515.88352 -0.43911056 0.94551505 -1.5389009 -0.72394587 -515.88352 0 1531600 -515.88352 -515.88352 -0.076340593 0.23086559 -0.42756078 -0.032326588 -515.88352 0 1531700 -515.88352 -515.88352 -0.0028202788 -0.0090279495 -0.0032879668 0.0038550798 -515.88352 0 1531800 -515.88352 -515.88352 -7.6262171e-05 -0.00019470752 1.3253066e-05 -4.733206e-05 -515.88352 0 1531900 -515.88352 -515.88352 3.1995858e-08 -1.2259727e-07 -2.2347436e-08 2.4093228e-07 -515.88352 0 1531905 -515.88352 -515.88352 -4.4389744e-08 -4.451658e-08 -3.5689975e-08 -5.2962676e-08 -515.88352 0 Loop time of 0.784521 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.883320778 -515.883515147 -515.883515147 Force two-norm initial, final = 0.633268 7.47561e-11 Force max component initial, final = 0.448253 4.18275e-11 Final line search alpha, max atom move = 1 4.18275e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68245 | 0.68245 | 0.68245 | 0.0 | 86.99 Neigh | 0.013309 | 0.013309 | 0.013309 | 0.0 | 1.70 Comm | 0.021115 | 0.021115 | 0.021115 | 0.0 | 2.69 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.08 Other | | 0.06689 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24930 ave 24930 max 24930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24930 Ave neighs/atom = 214.914 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 : 1531905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531905 -515.88551 -515.88551 -3.393828 568.37691 -569.92971 -8.6286782 -515.88551 0 1532000 -515.88565 -515.88565 -0.0064048065 -0.46848367 0.47385481 -0.024585564 -515.88565 0 1532100 -515.88565 -515.88565 -0.10037914 -0.24809153 0.044576649 -0.097622549 -515.88565 0 1532200 -515.88565 -515.88565 -0.042240035 0.18905327 -0.22902349 -0.08674988 -515.88565 0 1532300 -515.88565 -515.88565 0.026163759 0.030884232 0.023712883 0.023894161 -515.88565 0 1532400 -515.88565 -515.88565 8.7956775e-05 0.00015501937 8.2658922e-05 2.6192029e-05 -515.88565 0 1532500 -515.88565 -515.88565 1.1617721e-07 4.9556554e-08 2.3058307e-07 6.839202e-08 -515.88565 0 1532585 -515.88565 -515.88565 -6.4614922e-09 -1.3823833e-08 -7.1361079e-09 1.5754646e-09 -515.88565 0 Loop time of 0.87011 on 1 procs for 680 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.885514534 -515.885647484 -515.885647484 Force two-norm initial, final = 0.635792 2.12654e-11 Force max component initial, final = 0.450083 1.09138e-11 Final line search alpha, max atom move = 1 1.09138e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77204 | 0.77204 | 0.77204 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022644 | 0.022644 | 0.022644 | 0.0 | 2.60 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.08 Other | | 0.07458 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24917 ave 24917 max 24917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24917 Ave neighs/atom = 214.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532585 -515.8563 -515.8563 38.895414 531.46778 -544.96243 130.18089 -515.8563 0 1532600 -515.85649 -515.85649 5.6844215 6.9598691 5.3041869 4.7892087 -515.85649 0 1532700 -515.8565 -515.8565 -0.2556875 3.1873997 -2.6237482 -1.330714 -515.8565 0 1532800 -515.8565 -515.8565 -1.0284266 -0.76140949 -2.6016188 0.27774856 -515.8565 0 1532900 -515.8565 -515.8565 0.10651949 0.063851022 -0.027724741 0.28343218 -515.8565 0 1533000 -515.8565 -515.8565 0.0016121048 0.00015189048 0.0026027218 0.0020817022 -515.8565 0 1533008 -515.8565 -515.8565 0.0061685711 0.015119983 0.011597722 -0.0082119916 -515.8565 0 Loop time of 0.563074 on 1 procs for 423 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.856297513 -515.856500661 -515.856500661 Force two-norm initial, final = 0.61159 1.64435e-05 Force max component initial, final = 0.430365 1.19379e-05 Final line search alpha, max atom move = 1 1.19379e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49001 | 0.49001 | 0.49001 | 0.0 | 87.02 Neigh | 0.010537 | 0.010537 | 0.010537 | 0.0 | 1.87 Comm | 0.014928 | 0.014928 | 0.014928 | 0.0 | 2.65 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.09 Other | | 0.04698 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24876 ave 24876 max 24876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24876 Ave neighs/atom = 214.448 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 : 1533008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533008 -515.7897 -515.7897 82.526161 445.35218 -493.2863 295.5126 -515.7897 0 1533100 -515.79022 -515.79022 -1.9031385 6.7394858 -5.5068371 -6.9420642 -515.79022 0 1533200 -515.79023 -515.79023 0.69987385 -1.478263 3.3872003 0.19068424 -515.79023 0 1533300 -515.79023 -515.79023 -0.66008411 -0.39565486 0.15261407 -1.7372115 -515.79023 0 1533400 -515.79023 -515.79023 -0.12164919 -0.15140132 -0.15396173 -0.059584502 -515.79023 0 1533471 -515.79023 -515.79023 -3.3337484e-06 -0.0021993892 0.00013859803 0.0020507899 -515.79023 0 Loop time of 0.593436 on 1 procs for 463 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.789703572 -515.790225915 -515.790225915 Force two-norm initial, final = 0.582938 2.88141e-06 Force max component initial, final = 0.389568 1.73675e-06 Final line search alpha, max atom move = 1 1.73675e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51036 | 0.51036 | 0.51036 | 0.0 | 86.00 Neigh | 0.018281 | 0.018281 | 0.018281 | 0.0 | 3.08 Comm | 0.016121 | 0.016121 | 0.016121 | 0.0 | 2.72 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.08 Other | | 0.04813 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24864 ave 24864 max 24864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24864 Ave neighs/atom = 214.345 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 : 1533471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533471 -515.68283 -515.68283 126.40195 321.40218 -418.00152 475.80519 -515.68283 0 1533500 -515.68394 -515.68394 -15.00025 -27.772188 -16.573429 -0.65513411 -515.68394 0 1533600 -515.68402 -515.68402 -7.61842 -2.1864954 -7.2845458 -13.384219 -515.68402 0 1533700 -515.68402 -515.68402 0.08283592 0.17771473 0.13531176 -0.064518728 -515.68402 0 1533800 -515.68402 -515.68402 0.046983124 0.010160452 0.07834368 0.05244524 -515.68402 0 1533900 -515.68402 -515.68402 0.0010664153 -2.3374098e-05 0.001845191 0.001377429 -515.68402 0 1534000 -515.68402 -515.68402 7.7492298e-05 8.7960258e-05 9.163381e-05 5.2882825e-05 -515.68402 0 1534100 -515.68402 -515.68402 1.5132451e-06 1.7509449e-06 1.212309e-06 1.5764815e-06 -515.68402 0 1534185 -515.68402 -515.68402 8.2151084e-09 -1.6205432e-08 -1.9796511e-09 4.2830409e-08 -515.68402 0 Loop time of 0.929427 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 = energy tolerance Energy initial, next-to-last, final = -515.682829517 -515.684018271 -515.684018271 Force two-norm initial, final = 0.582775 4.66609e-11 Force max component initial, final = 0.375791 3.38248e-11 Final line search alpha, max atom move = 1 3.38248e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79233 | 0.79233 | 0.79233 | 0.0 | 85.25 Neigh | 0.034685 | 0.034685 | 0.034685 | 0.0 | 3.73 Comm | 0.025603 | 0.025603 | 0.025603 | 0.0 | 2.75 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.07 Other | | 0.07596 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24878 ave 24878 max 24878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24878 Ave neighs/atom = 214.466 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534185 -515.53648 -515.53648 171.13622 178.05696 -324.47458 659.82627 -515.53648 0 1534200 -515.53838 -515.53838 -13.977341 6.8353063 -46.271068 -2.4962619 -515.53838 0 1534300 -515.53874 -515.53874 13.959154 6.7172426 24.27884 10.88138 -515.53874 0 1534400 -515.53874 -515.53874 0.80551473 1.3250255 0.91583344 0.17568524 -515.53874 0 1534500 -515.53874 -515.53874 -0.071847509 0.11955784 -0.5610888 0.22598843 -515.53874 0 1534600 -515.53874 -515.53874 0.014403058 0.011696576 -0.015235054 0.046747652 -515.53874 0 1534624 -515.53874 -515.53874 0.0042775392 0.00071658288 0.0052410713 0.0068749633 -515.53874 0 Loop time of 0.615873 on 1 procs for 439 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.536483208 -515.538739268 -515.538739268 Force two-norm initial, final = 0.6361 8.88691e-06 Force max component initial, final = 0.521196 5.42996e-06 Final line search alpha, max atom move = 1 5.42996e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51007 | 0.51007 | 0.51007 | 0.0 | 82.82 Neigh | 0.037368 | 0.037368 | 0.037368 | 0.0 | 6.07 Comm | 0.018058 | 0.018058 | 0.018058 | 0.0 | 2.93 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.07 Other | | 0.04983 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24916 ave 24916 max 24916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24916 Ave neighs/atom = 214.793 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534624 -515.35542 -515.35542 219.08273 38.200818 -219.91879 838.96618 -515.35542 0 1534700 -515.35912 -515.35912 -16.921352 -12.917709 -52.770856 14.924509 -515.35912 0 1534800 -515.35914 -515.35914 0.43508185 2.3332852 2.4874672 -3.5155069 -515.35914 0 1534900 -515.35914 -515.35914 0.049890697 0.038846994 0.017010221 0.093814876 -515.35914 0 1535000 -515.35914 -515.35914 -0.048535587 -0.025356057 -0.073953892 -0.046296811 -515.35914 0 1535100 -515.35914 -515.35914 1.3274262e-06 -0.00011582441 -2.4798174e-05 0.00014460486 -515.35914 0 1535196 -515.35914 -515.35914 -1.0235589e-07 -5.7585216e-08 8.1990484e-08 -3.3147293e-07 -515.35914 0 Loop time of 0.747805 on 1 procs for 572 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.355418189 -515.35913943 -515.35913943 Force two-norm initial, final = 0.739115 2.75362e-10 Force max component initial, final = 0.662819 2.61848e-10 Final line search alpha, max atom move = 1 2.61848e-10 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63052 | 0.63052 | 0.63052 | 0.0 | 84.32 Neigh | 0.035131 | 0.035131 | 0.035131 | 0.0 | 4.70 Comm | 0.02076 | 0.02076 | 0.02076 | 0.0 | 2.78 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.07 Other | | 0.06074 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24876 ave 24876 max 24876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24876 Ave neighs/atom = 214.448 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535196 -515.14814 -515.14814 274.72597 -73.25939 -112.401 1009.8383 -515.14814 0 1535200 -515.15143 -515.15143 -1119.5527 -1324.8749 -1348.7337 -685.04949 -515.15143 0 1535300 -515.15366 -515.15366 -9.3283939 -24.706669 -1.3713282 -1.9071852 -515.15366 0 1535400 -515.15368 -515.15368 -5.3039043 -10.948461 -5.788814 0.82556237 -515.15368 0 1535500 -515.15368 -515.15368 -1.6197178 -3.0415658 -0.51005016 -1.3075373 -515.15368 0 1535600 -515.15368 -515.15368 0.0044211261 0.34069184 -0.14578335 -0.18164511 -515.15368 0 1535700 -515.15368 -515.15368 0.0012998233 0.0087069093 0.0022237924 -0.0070312317 -515.15368 0 1535743 -515.15368 -515.15368 -9.3814911e-05 0.0017444794 -0.0007689991 -0.001256925 -515.15368 0 Loop time of 0.750052 on 1 procs for 547 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.148139171 -515.153680618 -515.153680618 Force two-norm initial, final = 0.868849 1.80719e-06 Force max component initial, final = 0.798019 1.37926e-06 Final line search alpha, max atom move = 1 1.37926e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61202 | 0.61202 | 0.61202 | 0.0 | 81.60 Neigh | 0.056781 | 0.056781 | 0.056781 | 0.0 | 7.57 Comm | 0.021909 | 0.021909 | 0.021909 | 0.0 | 2.92 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.07 Other | | 0.05865 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24826 ave 24826 max 24826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24826 Ave neighs/atom = 214.017 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535743 -514.9264 -514.9264 344.8494 -131.66937 -9.6331709 1175.8507 -514.9264 0 1535800 -514.93385 -514.93385 -3.2684136 -133.40483 52.964965 70.634623 -514.93385 0 1535900 -514.93407 -514.93407 -1.7023657 -2.8175138 -8.2107818 5.9211986 -514.93407 0 1536000 -514.93407 -514.93407 0.18448988 -0.19169117 1.0335383 -0.28837744 -514.93407 0 1536100 -514.93407 -514.93407 -0.0085356668 -0.0082635863 -0.055458256 0.038114842 -514.93407 0 1536200 -514.93407 -514.93407 9.6479471e-05 -0.00050822452 -0.00016806418 0.00096572712 -514.93407 0 1536300 -514.93407 -514.93407 1.7483362e-05 1.4912187e-05 2.6205128e-05 1.1332771e-05 -514.93407 0 1536400 -514.93407 -514.93407 -1.6726428e-09 6.9903237e-09 -6.03413e-09 -5.9741221e-09 -514.93407 0 1536438 -514.93407 -514.93407 7.391847e-09 1.4414588e-08 -1.5214356e-10 7.9130968e-09 -514.93407 0 Loop time of 0.938396 on 1 procs for 695 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.926399788 -514.934070191 -514.934070191 Force two-norm initial, final = 1.00548 1.51716e-11 Force max component initial, final = 0.929534 1.14027e-11 Final line search alpha, max atom move = 1 1.14027e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78397 | 0.78397 | 0.78397 | 0.0 | 83.54 Neigh | 0.050477 | 0.050477 | 0.050477 | 0.0 | 5.38 Comm | 0.026655 | 0.026655 | 0.026655 | 0.0 | 2.84 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.07 Other | | 0.07646 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24815 ave 24815 max 24815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24815 Ave neighs/atom = 213.922 Neighbor list builds = 87 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536438 -514.70435 -514.70435 423.79039 -127.81657 79.657629 1319.5301 -514.70435 0 1536500 -514.71402 -514.71402 -20.944921 -15.358949 -78.391727 30.915911 -514.71402 0 1536600 -514.7142 -514.7142 -1.8992966 -5.7954714 6.3984699 -6.3008882 -514.7142 0 1536700 -514.7142 -514.7142 2.6064899 -0.018886502 3.3948588 4.4434973 -514.7142 0 1536800 -514.71421 -514.71421 -0.12615558 0.14129821 -0.2832209 -0.23654406 -514.71421 0 1536900 -514.71421 -514.71421 0.19632252 0.018418132 0.45155989 0.11898955 -514.71421 0 1536978 -514.71421 -514.71421 -0.00075738916 -0.0023683924 0.00029547018 -0.00019924526 -514.71421 0 Loop time of 0.723998 on 1 procs for 540 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 = -514.704352437 -514.71420521 -514.71420521 Force two-norm initial, final = 1.12293 3.58565e-06 Force max component initial, final = 1.04361 1.8747e-06 Final line search alpha, max atom move = 1 1.8747e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59659 | 0.59659 | 0.59659 | 0.0 | 82.40 Neigh | 0.048353 | 0.048353 | 0.048353 | 0.0 | 6.68 Comm | 0.020766 | 0.020766 | 0.020766 | 0.0 | 2.87 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.08 Other | | 0.05761 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24776 ave 24776 max 24776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24776 Ave neighs/atom = 213.586 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536978 -514.49644 -514.49644 490.91362 -74.2069 145.8301 1401.1177 -514.49644 0 1537000 -514.50616 -514.50616 19.897607 29.315034 -287.66141 318.0392 -514.50616 0 1537100 -514.50794 -514.50794 -11.907 -21.545985 -13.817783 -0.35723219 -514.50794 0 1537200 -514.50796 -514.50796 -1.5936941 -1.5074159 0.57950633 -3.8531727 -514.50796 0 1537300 -514.50797 -514.50797 -0.084860737 -0.51989412 0.22098757 0.044324338 -514.50797 0 1537400 -514.50797 -514.50797 0.019918379 0.044128951 -0.066241091 0.081867277 -514.50797 0 1537500 -514.50797 -514.50797 0.0014505728 0.0025529344 0.00087066403 0.00092811988 -514.50797 0 1537600 -514.50797 -514.50797 6.7557793e-05 9.2168808e-05 6.7007004e-05 4.3497567e-05 -514.50797 0 1537700 -514.50797 -514.50797 7.5463673e-07 5.6494903e-08 1.817797e-06 3.8961826e-07 -514.50797 0 1537800 -514.50797 -514.50797 8.6489969e-09 2.519632e-09 1.2828205e-08 1.0599153e-08 -514.50797 0 1537801 -514.50797 -514.50797 -1.5775846e-08 -1.7437156e-08 2.2969344e-08 -5.2859724e-08 -514.50797 0 Loop time of 1.12756 on 1 procs for 823 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.49644364 -514.507965185 -514.507965185 Force two-norm initial, final = 1.18801 4.94911e-11 Force max component initial, final = 1.10884 4.18349e-11 Final line search alpha, max atom move = 1 4.18349e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94707 | 0.94707 | 0.94707 | 0.0 | 83.99 Neigh | 0.054566 | 0.054566 | 0.054566 | 0.0 | 4.84 Comm | 0.031744 | 0.031744 | 0.031744 | 0.0 | 2.82 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.08 Other | | 0.09308 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24712 ave 24712 max 24712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24712 Ave neighs/atom = 213.034 Neighbor list builds = 93 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537801 -514.31463 -514.31463 533.01865 12.774647 183.58009 1402.7012 -514.31463 0 1537900 -514.32672 -514.32672 -85.809968 -77.128388 -46.276579 -134.02493 -514.32672 0 1538000 -514.32681 -514.32681 -7.2631728 -2.4469361 -7.5932324 -11.74935 -514.32681 0 1538100 -514.32681 -514.32681 0.67360414 1.0918389 -0.60522267 1.5341962 -514.32681 0 1538200 -514.32681 -514.32681 0.15986041 0.15984648 0.066060291 0.25367446 -514.32681 0 1538300 -514.32681 -514.32681 0.00057356165 0.0068569481 -0.0012284431 -0.0039078201 -514.32681 0 1538400 -514.32681 -514.32681 0.0038050267 0.0066012601 0.0016267803 0.0031870396 -514.32681 0 1538500 -514.32681 -514.32681 2.7793335e-06 7.0692586e-06 -1.6533227e-05 1.7801969e-05 -514.32681 0 1538600 -514.32681 -514.32681 -3.2675113e-08 -4.0809753e-08 -3.1159607e-08 -2.6055981e-08 -514.32681 0 1538619 -514.32681 -514.32681 -1.2656114e-08 -3.1978474e-08 -2.8133708e-08 2.214384e-08 -514.32681 0 Loop time of 1.07067 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.314629306 -514.326808643 -514.326808643 Force two-norm initial, final = 1.18778 4.58425e-11 Force max component initial, final = 1.11096 2.53525e-11 Final line search alpha, max atom move = 1 2.53525e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89587 | 0.89587 | 0.89587 | 0.0 | 83.67 Neigh | 0.057583 | 0.057583 | 0.057583 | 0.0 | 5.38 Comm | 0.030304 | 0.030304 | 0.030304 | 0.0 | 2.83 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.07 Other | | 0.08595 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24720 ave 24720 max 24720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24720 Ave neighs/atom = 213.103 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538619 -514.16662 -514.16662 547.53421 119.47079 197.35397 1325.7779 -514.16662 0 1538700 -514.17816 -514.17816 16.726684 12.100146 12.046166 26.03374 -514.17816 0 1538800 -514.17823 -514.17823 4.0712412 -0.064906168 3.9804905 8.2981392 -514.17823 0 1538900 -514.17824 -514.17824 1.282544 0.70171287 1.4235244 1.7223946 -514.17824 0 1539000 -514.17824 -514.17824 -0.016898226 -0.2054573 0.11612011 0.038642515 -514.17824 0 1539035 -514.17824 -514.17824 0.048230511 0.069119723 0.079442127 -0.0038703152 -514.17824 0 Loop time of 0.605675 on 1 procs for 416 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.16661945 -514.178237227 -514.178237227 Force two-norm initial, final = 1.12648 0.000115452 Force max component initial, final = 1.05099 6.30284e-05 Final line search alpha, max atom move = 1 6.30284e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48462 | 0.48462 | 0.48462 | 0.0 | 80.01 Neigh | 0.054304 | 0.054304 | 0.054304 | 0.0 | 8.97 Comm | 0.018143 | 0.018143 | 0.018143 | 0.0 | 3.00 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.07 Other | | 0.04807 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24720 ave 24720 max 24720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24720 Ave neighs/atom = 213.103 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539035 -514.05547 -514.05547 538.83603 233.43439 197.57245 1185.5013 -514.05547 0 1539100 -514.06461 -514.06461 -43.387903 -48.686132 35.555958 -117.03353 -514.06461 0 1539200 -514.06545 -514.06545 -8.2006896 -2.147781 1.5514743 -24.005762 -514.06545 0 1539300 -514.06546 -514.06546 -0.38452995 7.8106985 -1.799696 -7.1645924 -514.06546 0 1539400 -514.06546 -514.06546 0.5959453 -1.9079995 5.1155883 -1.4197529 -514.06546 0 1539500 -514.06546 -514.06546 -0.0051901695 -0.015719555 0.031058819 -0.030909773 -514.06546 0 1539600 -514.06546 -514.06546 0.00044500832 0.00044813205 0.00049354704 0.00039334585 -514.06546 0 1539635 -514.06546 -514.06546 -0.0001218325 -0.0011648926 0.0015477307 -0.00074833559 -514.06546 0 Loop time of 0.823899 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.055468916 -514.065460567 -514.065460567 Force two-norm initial, final = 1.0209 1.67016e-06 Force max component initial, final = 0.940712 1.22924e-06 Final line search alpha, max atom move = 1 1.22924e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67006 | 0.67006 | 0.67006 | 0.0 | 81.33 Neigh | 0.063423 | 0.063423 | 0.063423 | 0.0 | 7.70 Comm | 0.024343 | 0.024343 | 0.024343 | 0.0 | 2.95 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.07 Other | | 0.06532 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24698 ave 24698 max 24698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24698 Ave neighs/atom = 212.914 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539635 -513.97995 -513.97995 490.6603 306.17522 178.48422 987.32146 -513.97995 0 1539700 -513.98709 -513.98709 -11.403994 3.0745624 11.746853 -49.033396 -513.98709 0 1539800 -513.98733 -513.98733 -1.0913895 8.2383986 -14.174669 2.6621015 -513.98733 0 1539900 -513.98734 -513.98734 2.6598137 2.2888323 1.4794054 4.2112033 -513.98734 0 1540000 -513.98735 -513.98735 -0.30628794 -0.81761015 0.2864478 -0.38770148 -513.98735 0 1540100 -513.98735 -513.98735 -0.26722358 -0.30287444 -0.2535739 -0.24522238 -513.98735 0 1540200 -513.98735 -513.98735 -0.0075231296 -0.0019208044 0.0034759532 -0.024124538 -513.98735 0 1540300 -513.98735 -513.98735 -0.010825948 -0.014501088 -0.011865843 -0.0061109129 -513.98735 0 1540400 -513.98735 -513.98735 -5.168821e-05 -0.00011487288 -3.429226e-05 -5.8994922e-06 -513.98735 0 1540447 -513.98735 -513.98735 0.0001149945 2.8618677e-05 0.00017282193 0.0001435429 -513.98735 0 Loop time of 1.12373 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 = -513.979947475 -513.987346831 -513.987346831 Force two-norm initial, final = 0.870627 1.84303e-07 Force max component initial, final = 0.784246 1.37394e-07 Final line search alpha, max atom move = 1 1.37394e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92344 | 0.92344 | 0.92344 | 0.0 | 82.18 Neigh | 0.075273 | 0.075273 | 0.075273 | 0.0 | 6.70 Comm | 0.032612 | 0.032612 | 0.032612 | 0.0 | 2.90 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.08 Other | | 0.09135 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24682 ave 24682 max 24682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24682 Ave neighs/atom = 212.776 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540447 -513.93455 -513.93455 390.97559 302.68653 136.92185 733.31838 -513.93455 0 1540500 -513.93837 -513.93837 159.11826 486.619 27.936299 -37.200512 -513.93837 0 1540600 -513.93884 -513.93884 15.25029 17.006288 2.4783523 26.26623 -513.93884 0 1540700 -513.93885 -513.93885 -0.68873568 -0.80342832 -0.79788958 -0.46488913 -513.93885 0 1540800 -513.93885 -513.93885 -0.0096859242 -0.74588887 -0.095102556 0.81193365 -513.93885 0 1540900 -513.93885 -513.93885 -0.020551778 -0.085181351 -0.038996237 0.062522255 -513.93885 0 1541000 -513.93885 -513.93885 -0.00043402346 -0.00086873316 0.00032930787 -0.00076264509 -513.93885 0 1541100 -513.93885 -513.93885 -1.8558438e-05 -2.0881951e-05 7.1795878e-06 -4.1972949e-05 -513.93885 0 1541200 -513.93885 -513.93885 2.8562581e-07 -1.5513165e-06 -1.6858958e-06 4.0940897e-06 -513.93885 0 1541300 -513.93885 -513.93885 -5.8768305e-08 -4.059732e-10 -9.0724449e-08 -8.5174494e-08 -513.93885 0 1541335 -513.93885 -513.93885 -4.8908178e-10 -5.9814514e-09 2.2309768e-09 2.2832293e-09 -513.93885 0 Loop time of 1.17173 on 1 procs for 888 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.934551398 -513.938846669 -513.938846669 Force two-norm initial, final = 0.665446 7.98643e-12 Force max component initial, final = 0.583034 4.75865e-12 Final line search alpha, max atom move = 1 4.75865e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99006 | 0.99006 | 0.99006 | 0.0 | 84.50 Neigh | 0.049708 | 0.049708 | 0.049708 | 0.0 | 4.24 Comm | 0.033006 | 0.033006 | 0.033006 | 0.0 | 2.82 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.08 Other | | 0.09783 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24658 ave 24658 max 24658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24658 Ave neighs/atom = 212.569 Neighbor list builds = 86 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541335 -513.91188 -513.91188 247.0147 219.31398 80.088101 441.64202 -513.91188 0 1541400 -513.91342 -513.91342 6.4213017 9.8001327 13.396151 -3.9323785 -513.91342 0 1541500 -513.91351 -513.91351 0.089187849 9.7754364 1.3636233 -10.871496 -513.91351 0 1541600 -513.91352 -513.91352 1.9243437 2.5825193 0.35171572 2.8387962 -513.91352 0 1541700 -513.91352 -513.91352 -0.0018429075 -0.0095210673 0.0067621905 -0.0027698456 -513.91352 0 1541800 -513.91352 -513.91352 -0.0014116127 0.003270712 -0.0096948372 0.0021892871 -513.91352 0 1541855 -513.91352 -513.91352 -3.6567027e-05 0.00018304819 4.3610553e-05 -0.00033635982 -513.91352 0 Loop time of 0.705235 on 1 procs for 520 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.911880395 -513.91351798 -513.91351798 Force two-norm initial, final = 0.41193 3.32496e-07 Force max component initial, final = 0.351395 2.67651e-07 Final line search alpha, max atom move = 1 2.67651e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5825 | 0.5825 | 0.5825 | 0.0 | 82.60 Neigh | 0.043429 | 0.043429 | 0.043429 | 0.0 | 6.16 Comm | 0.020569 | 0.020569 | 0.020569 | 0.0 | 2.92 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.08 Other | | 0.05804 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24657 ave 24657 max 24657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24657 Ave neighs/atom = 212.56 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541855 -513.90623 -513.90623 76.356875 80.279576 15.659293 133.13176 -513.90623 0 1541900 -513.9064 -513.9064 -7.9650823 9.698939 -26.937483 -6.6567028 -513.9064 0 1542000 -513.90643 -513.90643 18.061126 25.386407 15.399406 13.397565 -513.90643 0 1542100 -513.90643 -513.90643 0.66747623 0.16474853 0.55805553 1.2796246 -513.90643 0 1542200 -513.90643 -513.90643 0.45349741 0.31066075 0.72579873 0.32403274 -513.90643 0 1542300 -513.90643 -513.90643 0.27089174 0.17115074 0.43117466 0.21034982 -513.90643 0 1542390 -513.90643 -513.90643 0.0074386777 0.016891502 0.0046711747 0.00075335679 -513.90643 0 Loop time of 0.743608 on 1 procs for 535 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.906228206 -513.906432139 -513.906432139 Force two-norm initial, final = 0.129905 1.40649e-05 Force max component initial, final = 0.105977 1.34476e-05 Final line search alpha, max atom move = 1 1.34476e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63672 | 0.63672 | 0.63672 | 0.0 | 85.63 Neigh | 0.021219 | 0.021219 | 0.021219 | 0.0 | 2.85 Comm | 0.020456 | 0.020456 | 0.020456 | 0.0 | 2.75 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.08 Other | | 0.06449 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24633 ave 24633 max 24633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24633 Ave neighs/atom = 212.353 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542390 -513.91562 -513.91562 -102.09049 -78.318707 -50.771241 -177.18154 -513.91562 0 1542400 -513.91577 -513.91577 -26.771251 -25.666635 -38.379144 -16.267973 -513.91577 0 1542500 -513.91593 -513.91593 -4.6989885 10.949751 -8.8350974 -16.211619 -513.91593 0 1542600 -513.91593 -513.91593 -2.9693977 -0.55854942 -3.3110514 -5.0385924 -513.91593 0 1542700 -513.91593 -513.91593 0.3548762 -0.059815274 0.99272393 0.13171993 -513.91593 0 1542800 -513.91593 -513.91593 -0.19512853 -0.561838 -0.07746556 0.05391797 -513.91593 0 1542900 -513.91593 -513.91593 -0.47397651 -0.60937125 -0.88180759 0.069249306 -513.91593 0 1543000 -513.91593 -513.91593 -0.19376022 0.16815475 -0.34015381 -0.40928159 -513.91593 0 1543100 -513.91593 -513.91593 -0.27646835 -0.26424942 -0.29938976 -0.26576587 -513.91593 0 1543200 -513.91593 -513.91593 0.0002663046 0.0013616821 -0.0021705581 0.0016077898 -513.91593 0 1543300 -513.91593 -513.91593 -7.370837e-05 -0.00012787267 3.3626043e-06 -9.6615041e-05 -513.91593 0 1543400 -513.91593 -513.91593 -5.0149501e-08 4.5404029e-09 8.3608713e-08 -2.3859762e-07 -513.91593 0 1543500 -513.91593 -513.91593 2.0504972e-07 2.2555448e-07 2.7108989e-07 1.185048e-07 -513.91593 0 1543511 -513.91593 -513.91593 -1.3078652e-08 -1.4887715e-08 -4.563421e-08 2.1285968e-08 -513.91593 0 Loop time of 1.41201 on 1 procs for 1121 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.915616243 -513.915934125 -513.915934125 Force two-norm initial, final = 0.165953 4.57555e-11 Force max component initial, final = 0.141062 3.63248e-11 Final line search alpha, max atom move = 1 3.63248e-11 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2225 | 1.2225 | 1.2225 | 0.0 | 86.58 Neigh | 0.030305 | 0.030305 | 0.030305 | 0.0 | 2.15 Comm | 0.038375 | 0.038375 | 0.038375 | 0.0 | 2.72 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.02 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.08 Other | | 0.1194 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24633 ave 24633 max 24633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24633 Ave neighs/atom = 212.353 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543511 -513.94219 -513.94219 -271.37159 -219.54986 -115.11576 -479.44916 -513.94219 0 1543600 -513.94408 -513.94408 -62.408754 -51.477714 12.663734 -148.41228 -513.94408 0 1543700 -513.94415 -513.94415 -2.3000149 -6.4215932 2.9755018 -3.4539532 -513.94415 0 1543800 -513.94415 -513.94415 -6.864696 -4.8413878 -0.60708159 -15.145619 -513.94415 0 1543900 -513.94415 -513.94415 -0.16626449 0.42078775 -1.2081204 0.28853921 -513.94415 0 1544000 -513.94415 -513.94415 -0.00890363 -0.026423362 -0.0080732322 0.007785704 -513.94415 0 1544100 -513.94415 -513.94415 -0.0012179565 -0.0018915566 0.00026398874 -0.0020263015 -513.94415 0 1544200 -513.94415 -513.94415 9.1144624e-07 1.8261573e-06 1.7835748e-06 -8.7539346e-07 -513.94415 0 1544222 -513.94415 -513.94415 -6.4489865e-08 -7.1169541e-08 -9.9908983e-09 -1.1230916e-07 -513.94415 0 Loop time of 0.961019 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 = energy tolerance Energy initial, next-to-last, final = -513.942192113 -513.944151648 -513.944151648 Force two-norm initial, final = 0.4447 1.18647e-09 Force max component initial, final = 0.381636 2.19728e-10 Final line search alpha, max atom move = 1 2.19728e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80375 | 0.80375 | 0.80375 | 0.0 | 83.64 Neigh | 0.04841 | 0.04841 | 0.04841 | 0.0 | 5.04 Comm | 0.027562 | 0.027562 | 0.027562 | 0.0 | 2.87 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.08 Other | | 0.08035 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24665 ave 24665 max 24665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24665 Ave neighs/atom = 212.629 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544222 -513.9916 -513.9916 -415.3827 -309.32849 -172.9062 -763.91341 -513.9916 0 1544300 -513.9961 -513.9961 5.9749927 6.497973 28.764396 -17.337391 -513.9961 0 1544400 -513.99638 -513.99638 -11.306215 -7.1645592 -15.936222 -10.817864 -513.99638 0 1544500 -513.99639 -513.99639 0.42578554 0.341061 0.088101447 0.84819418 -513.99639 0 1544600 -513.99639 -513.99639 -0.12327504 -0.1678637 -0.52647436 0.32451295 -513.99639 0 1544700 -513.99639 -513.99639 0.1963807 0.20299321 0.19096397 0.19518493 -513.99639 0 1544800 -513.99639 -513.99639 0.11329981 0.011438036 -0.025339608 0.35380101 -513.99639 0 1544868 -513.99639 -513.99639 -0.085722553 -0.069914 -0.090705418 -0.096548242 -513.99639 0 Loop time of 0.892269 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 = -513.991598331 -513.996388471 -513.996388471 Force two-norm initial, final = 0.69476 0.000148253 Force max component initial, final = 0.607755 7.68e-05 Final line search alpha, max atom move = 1 7.68e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71632 | 0.71632 | 0.71632 | 0.0 | 80.28 Neigh | 0.075886 | 0.075886 | 0.075886 | 0.0 | 8.50 Comm | 0.027007 | 0.027007 | 0.027007 | 0.0 | 3.03 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.08 Other | | 0.07223 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24721 ave 24721 max 24721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24721 Ave neighs/atom = 213.112 Neighbor list builds = 122 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544868 -514.07119 -514.07119 -524.252 -331.39703 -217.80542 -1023.5536 -514.07119 0 1544900 -514.07728 -514.07728 -124.71746 -7.5540257 -279.61295 -86.985396 -514.07728 0 1545000 -514.0793 -514.0793 22.360211 20.695014 21.330242 25.055378 -514.0793 0 1545100 -514.07935 -514.07935 -5.1122202 -9.3137466 -3.9120856 -2.1108283 -514.07935 0 1545200 -514.07935 -514.07935 1.1956277 -0.057354307 0.92088559 2.7233518 -514.07935 0 1545300 -514.07936 -514.07936 0.085376585 0.11758963 0.33018174 -0.19164161 -514.07936 0 1545400 -514.07936 -514.07936 0.0075619545 0.026505918 0.010503559 -0.014323614 -514.07936 0 1545500 -514.07936 -514.07936 0.00014706944 -0.00046365653 0.00063929376 0.0002655711 -514.07936 0 1545560 -514.07936 -514.07936 1.6761903e-05 1.6540654e-05 1.6983081e-05 1.6761975e-05 -514.07936 0 Loop time of 0.969606 on 1 procs for 692 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.071194107 -514.079355217 -514.079355217 Force two-norm initial, final = 0.907918 3.19839e-08 Force max component initial, final = 0.813678 1.34888e-08 Final line search alpha, max atom move = 1 1.34888e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77226 | 0.77226 | 0.77226 | 0.0 | 79.65 Neigh | 0.089516 | 0.089516 | 0.089516 | 0.0 | 9.23 Comm | 0.029574 | 0.029574 | 0.029574 | 0.0 | 3.05 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.08 Other | | 0.07734 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24751 ave 24751 max 24751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24751 Ave neighs/atom = 213.371 Neighbor list builds = 154 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545560 -514.18743 -514.18743 -597.40775 -289.2664 -241.11173 -1261.8451 -514.18743 0 1545600 -514.19738 -514.19738 -72.061448 81.574494 -230.10513 -67.653711 -514.19738 0 1545700 -514.19881 -514.19881 -4.6746401 -1.3359331 -5.9959939 -6.6919932 -514.19881 0 1545800 -514.19882 -514.19882 0.53245973 9.2818842 -4.7266248 -2.9578802 -514.19882 0 1545900 -514.19882 -514.19882 -0.42097142 1.4977078 0.22210979 -2.9827318 -514.19882 0 1546000 -514.19882 -514.19882 0.16049869 0.2906689 -0.18395661 0.3747838 -514.19882 0 1546100 -514.19882 -514.19882 -0.0025312351 -0.0026776411 -0.0017955097 -0.0031205544 -514.19882 0 1546200 -514.19882 -514.19882 2.5251985e-05 -1.9918077e-05 5.6077622e-06 9.006627e-05 -514.19882 0 1546300 -514.19882 -514.19882 3.1304613e-08 2.9312993e-08 -1.8941443e-07 2.5401527e-07 -514.19882 0 1546400 -514.19882 -514.19882 5.9306922e-08 7.5380718e-08 5.8782831e-08 4.3757216e-08 -514.19882 0 1546408 -514.19882 -514.19882 3.0750687e-09 1.0422842e-08 5.3360042e-09 -6.5336405e-09 -514.19882 0 Loop time of 1.09356 on 1 procs for 848 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.18743415 -514.198822175 -514.198822175 Force two-norm initial, final = 1.09145 2.63832e-11 Force max component initial, final = 1.00213 8.26905e-12 Final line search alpha, max atom move = 1 8.26905e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93704 | 0.93704 | 0.93704 | 0.0 | 85.69 Neigh | 0.031568 | 0.031568 | 0.031568 | 0.0 | 2.89 Comm | 0.030631 | 0.030631 | 0.030631 | 0.0 | 2.80 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.08 Other | | 0.09324 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24763 ave 24763 max 24763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24763 Ave neighs/atom = 213.474 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546408 -514.34362 -514.34362 -635.06402 -199.82161 -240.11409 -1465.2564 -514.34362 0 1546500 -514.35719 -514.35719 -87.288229 -103.59731 -42.997654 -115.26973 -514.35719 0 1546600 -514.35731 -514.35731 4.5726465 1.280954 10.741596 1.6953896 -514.35731 0 1546700 -514.35732 -514.35732 -0.31026622 -1.0462323 2.3451528 -2.2297191 -514.35732 0 1546800 -514.35732 -514.35732 -2.0342642 -2.2878687 -2.7587146 -1.0562092 -514.35732 0 1546900 -514.35732 -514.35732 -0.0065269063 -0.0077706689 0.007418099 -0.019228149 -514.35732 0 1547000 -514.35732 -514.35732 -0.0041508276 -0.0036810353 -0.0014088962 -0.0073625512 -514.35732 0 1547100 -514.35732 -514.35732 -0.0015846813 -0.0014259723 -0.00054511703 -0.0027829546 -514.35732 0 1547200 -514.35732 -514.35732 4.7048696e-07 7.1162962e-07 3.5952034e-07 3.4031093e-07 -514.35732 0 1547300 -514.35732 -514.35732 9.8443102e-08 4.7195862e-08 1.0317503e-07 1.4495841e-07 -514.35732 0 1547304 -514.35732 -514.35732 2.5669137e-08 5.6633195e-08 3.2793255e-08 -1.241904e-08 -514.35732 0 Loop time of 1.20603 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 = -514.343621548 -514.357319993 -514.357319993 Force two-norm initial, final = 1.24306 5.51273e-11 Force max component initial, final = 1.16242 4.4879e-11 Final line search alpha, max atom move = 1 4.4879e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0038 | 1.0038 | 1.0038 | 0.0 | 83.23 Neigh | 0.064111 | 0.064111 | 0.064111 | 0.0 | 5.32 Comm | 0.035156 | 0.035156 | 0.035156 | 0.0 | 2.92 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.02 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.08 Other | | 0.1017 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24791 ave 24791 max 24791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24791 Ave neighs/atom = 213.716 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547304 -514.53809 -514.53809 -642.72405 -101.89357 -220.77623 -1605.5024 -514.53809 0 1547400 -514.55254 -514.55254 60.165393 80.137564 24.3002 76.058417 -514.55254 0 1547500 -514.55261 -514.55261 5.6283055 5.8742949 9.8443383 1.1662834 -514.55261 0 1547600 -514.55261 -514.55261 7.6945954 9.980403 9.0685996 4.0347835 -514.55261 0 1547700 -514.55261 -514.55261 0.1314847 -2.1373921 2.4278645 0.10398176 -514.55261 0 1547800 -514.55261 -514.55261 -0.027284834 -0.0085322089 -0.072922787 -0.00039950623 -514.55261 0 1547834 -514.55261 -514.55261 -0.070135471 -0.050239153 -0.11139466 -0.048772606 -514.55261 0 Loop time of 0.727561 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 = -514.538094435 -514.552613776 -514.552613776 Force two-norm initial, final = 1.34794 0.000127099 Force max component initial, final = 1.27231 8.8205e-05 Final line search alpha, max atom move = 1 8.8205e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59822 | 0.59822 | 0.59822 | 0.0 | 82.22 Neigh | 0.0465 | 0.0465 | 0.0465 | 0.0 | 6.39 Comm | 0.021452 | 0.021452 | 0.021452 | 0.0 | 2.95 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.08 Other | | 0.06072 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24796 ave 24796 max 24796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24796 Ave neighs/atom = 213.759 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547834 -514.7633 -514.7633 -611.85842 -6.7232902 -175.80291 -1653.0491 -514.7633 0 1547900 -514.77637 -514.77637 -39.471756 -5.9126096 -114.22486 1.7222007 -514.77637 0 1548000 -514.77691 -514.77691 10.25765 -7.4201452 19.82711 18.365986 -514.77691 0 1548100 -514.77695 -514.77695 2.1091903 6.5267474 -2.0111705 1.811994 -514.77695 0 1548200 -514.77696 -514.77696 0.67167721 0.58874807 0.95398172 0.47230185 -514.77696 0 1548287 -514.77696 -514.77696 -0.013576565 -0.025940735 -0.085213559 0.070424598 -514.77696 0 Loop time of 0.640212 on 1 procs for 453 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.76330318 -514.77695686 -514.77695686 Force two-norm initial, final = 1.38081 9.31607e-05 Force max component initial, final = 1.30869 6.74171e-05 Final line search alpha, max atom move = 1 6.74171e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48839 | 0.48839 | 0.48839 | 0.0 | 76.29 Neigh | 0.082156 | 0.082156 | 0.082156 | 0.0 | 12.83 Comm | 0.020731 | 0.020731 | 0.020731 | 0.0 | 3.24 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.07 Other | | 0.04841 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24800 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 213.793 Neighbor list builds = 149 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548287 -515.0062 -515.0062 -544.31584 68.372129 -101.7668 -1599.5529 -515.0062 0 1548300 -515.01453 -515.01453 30.907618 -246.72708 155.50533 183.9446 -515.01453 0 1548400 -515.01769 -515.01769 -54.228963 -43.289646 -25.264554 -94.132688 -515.01769 0 1548500 -515.01773 -515.01773 0.39799603 4.1130828 0.95857423 -3.8776689 -515.01773 0 1548600 -515.01773 -515.01773 -0.1288744 -0.14102532 0.058714801 -0.30431267 -515.01773 0 1548700 -515.01773 -515.01773 0.0066576668 -0.032722901 0.091202185 -0.038506284 -515.01773 0 1548800 -515.01773 -515.01773 0.00031833259 0.00027445031 0.00058363241 9.6915047e-05 -515.01773 0 1548900 -515.01773 -515.01773 6.125858e-07 4.3374154e-06 -5.9676968e-06 3.4680387e-06 -515.01773 0 1549000 -515.01773 -515.01773 5.4126998e-07 4.8218017e-07 1.2903176e-06 -1.4868784e-07 -515.01773 0 1549100 -515.01773 -515.01773 -1.5182362e-09 -1.0726916e-09 -4.3696464e-09 8.8762927e-10 -515.01773 0 1549107 -515.01773 -515.01773 3.27506e-08 4.1289825e-08 3.1116887e-09 5.3850288e-08 -515.01773 0 Loop time of 1.08142 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.006201865 -515.017728886 -515.017728886 Force two-norm initial, final = 1.33391 5.43966e-11 Force max component initial, final = 1.26529 4.26001e-11 Final line search alpha, max atom move = 1 4.26001e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90585 | 0.90585 | 0.90585 | 0.0 | 83.77 Neigh | 0.052897 | 0.052897 | 0.052897 | 0.0 | 4.89 Comm | 0.031308 | 0.031308 | 0.031308 | 0.0 | 2.90 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.08 Other | | 0.09029 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549107 -515.25074 -515.25074 -453.20824 101.82721 -3.1370433 -1458.3149 -515.25074 0 1549200 -515.2595 -515.2595 -60.649921 -39.327294 -78.549377 -64.073092 -515.2595 0 1549300 -515.25956 -515.25956 5.908557 4.3513638 -3.7081954 17.082503 -515.25956 0 1549400 -515.25957 -515.25957 3.2888141 8.6526353 0.54353901 0.67026796 -515.25957 0 1549500 -515.25957 -515.25957 0.04713497 -0.076970144 0.14901867 0.06935638 -515.25957 0 1549600 -515.25957 -515.25957 0.0001311834 -0.0021069623 0.0032453232 -0.00074481071 -515.25957 0 1549655 -515.25957 -515.25957 -0.00033637987 -0.00040993202 -0.00029532433 -0.00030388327 -515.25957 0 Loop time of 0.739342 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 = -515.25073587 -515.259567197 -515.259567197 Force two-norm initial, final = 1.21738 5.00628e-07 Force max component initial, final = 1.15282 3.23837e-07 Final line search alpha, max atom move = 1 3.23837e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59775 | 0.59775 | 0.59775 | 0.0 | 80.85 Neigh | 0.059073 | 0.059073 | 0.059073 | 0.0 | 7.99 Comm | 0.022251 | 0.022251 | 0.022251 | 0.0 | 3.01 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.07 Other | | 0.05961 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549655 -515.48075 -515.48075 -353.42146 80.711524 111.55881 -1252.5347 -515.48075 0 1549700 -515.48666 -515.48666 15.014579 19.713511 16.73262 8.5976072 -515.48666 0 1549800 -515.48689 -515.48689 -1.782912 -7.3197415 1.146154 0.82485141 -515.48689 0 1549900 -515.4869 -515.4869 0.12473006 -1.855148 -1.4663437 3.6956819 -515.4869 0 1550000 -515.4869 -515.4869 1.2474709 0.33955067 3.4205977 -0.017735645 -515.4869 0 1550100 -515.4869 -515.4869 -0.0095410133 0.5215941 -0.63063758 0.080420442 -515.4869 0 1550200 -515.4869 -515.4869 0.049488611 0.017258407 0.074670728 0.056536699 -515.4869 0 1550300 -515.4869 -515.4869 -0.02484121 -0.04932583 0.0037194332 -0.028917232 -515.4869 0 1550361 -515.4869 -515.4869 0.012435612 0.012513573 0.01243436 0.012358902 -515.4869 0 Loop time of 0.937785 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.480746107 -515.486901442 -515.486901442 Force two-norm initial, final = 1.05127 1.71748e-05 Force max component initial, final = 0.989676 9.88263e-06 Final line search alpha, max atom move = 1 9.88263e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77969 | 0.77969 | 0.77969 | 0.0 | 83.14 Neigh | 0.051278 | 0.051278 | 0.051278 | 0.0 | 5.47 Comm | 0.027268 | 0.027268 | 0.027268 | 0.0 | 2.91 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.08 Other | | 0.07865 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24840 ave 24840 max 24840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24840 Ave neighs/atom = 214.138 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550361 -515.68226 -515.68226 -258.44334 4.721979 230.97079 -1011.0228 -515.68226 0 1550400 -515.68598 -515.68598 -141.91028 -228.87022 -93.575726 -103.2849 -515.68598 0 1550500 -515.68613 -515.68613 0.76338856 -0.85146383 23.985789 -20.84416 -515.68613 0 1550600 -515.68615 -515.68615 -1.131449 -0.13469439 -4.3255067 1.065854 -515.68615 0 1550700 -515.68615 -515.68615 -0.38872013 -0.88594893 0.39976553 -0.67997699 -515.68615 0 1550800 -515.68615 -515.68615 0.02472895 -0.16869571 -0.16266775 0.40555031 -515.68615 0 1550900 -515.68615 -515.68615 1.9114519e-05 1.8451265e-05 -8.0667386e-05 0.00011955968 -515.68615 0 1550932 -515.68615 -515.68615 1.4943119e-05 -7.6413703e-05 3.7992704e-05 8.3250356e-05 -515.68615 0 Loop time of 0.746816 on 1 procs for 571 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.682263399 -515.686150111 -515.686150111 Force two-norm initial, final = 0.865881 2.96319e-07 Force max component initial, final = 0.798592 6.57695e-08 Final line search alpha, max atom move = 1 6.57695e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60761 | 0.60761 | 0.60761 | 0.0 | 81.36 Neigh | 0.055087 | 0.055087 | 0.055087 | 0.0 | 7.38 Comm | 0.022385 | 0.022385 | 0.022385 | 0.0 | 3.00 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.08 Other | | 0.06101 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24838 ave 24838 max 24838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24838 Ave neighs/atom = 214.121 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550932 -515.84509 -515.84509 -179.12763 -114.90055 342.01047 -764.49282 -515.84509 0 1551000 -515.84726 -515.84726 -42.828566 -59.683902 -43.89581 -24.905985 -515.84726 0 1551100 -515.84728 -515.84728 -3.1492309 -2.1356012 -1.8495608 -5.4625306 -515.84728 0 1551200 -515.84728 -515.84728 -2.7652977 0.12943434 -4.2755256 -4.1498018 -515.84728 0 1551300 -515.84729 -515.84729 3.3991064 3.5080752 2.538298 4.1509459 -515.84729 0 1551400 -515.84729 -515.84729 0.35359947 -1.3624715 0.065164483 2.3581054 -515.84729 0 1551500 -515.84729 -515.84729 0.20997152 -0.051262351 0.3586097 0.32256721 -515.84729 0 1551600 -515.84729 -515.84729 0.056983597 0.14985272 0.028085997 -0.0069879317 -515.84729 0 1551638 -515.84729 -515.84729 0.054035042 0.055074113 0.050577158 0.056453856 -515.84729 0 Loop time of 0.897536 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.845085087 -515.847287253 -515.847287253 Force two-norm initial, final = 0.702272 8.21074e-05 Force max component initial, final = 0.603738 4.45897e-05 Final line search alpha, max atom move = 1 4.45897e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76122 | 0.76122 | 0.76122 | 0.0 | 84.81 Neigh | 0.034257 | 0.034257 | 0.034257 | 0.0 | 3.82 Comm | 0.025322 | 0.025322 | 0.025322 | 0.0 | 2.82 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.08 Other | | 0.07586 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24838 ave 24838 max 24838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24838 Ave neighs/atom = 214.121 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551638 -515.96349 -515.96349 -116.74403 -256.86992 436.46044 -529.82262 -515.96349 0 1551700 -515.96457 -515.96457 0.7199285 -16.908824 -1.0718035 20.140413 -515.96457 0 1551800 -515.96458 -515.96458 0.26758505 -1.5920142 3.0447252 -0.6499558 -515.96458 0 1551900 -515.96458 -515.96458 0.42985693 -0.97557335 2.3594478 -0.094303626 -515.96458 0 1552000 -515.96458 -515.96458 -0.11747712 -0.4002415 0.04588016 0.0019299931 -515.96458 0 1552100 -515.96458 -515.96458 -0.002326182 -0.0027832742 -0.0021165741 -0.0020786978 -515.96458 0 1552200 -515.96458 -515.96458 -2.8710537e-05 -4.7821565e-05 -6.0285113e-05 2.1975066e-05 -515.96458 0 1552300 -515.96458 -515.96458 -4.7584341e-07 5.1724831e-06 -6.7395834e-06 1.3957006e-07 -515.96458 0 1552400 -515.96458 -515.96458 -1.0474633e-08 7.551848e-09 -1.7664293e-07 1.3766718e-07 -515.96458 0 1552406 -515.96458 -515.96458 -1.0658661e-07 -1.2777967e-07 -1.1818937e-07 -7.3790788e-08 -515.96458 0 Loop time of 0.93928 on 1 procs for 768 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.963494801 -515.964581883 -515.964581883 Force two-norm initial, final = 0.598991 1.67413e-10 Force max component initial, final = 0.418361 1.009e-10 Final line search alpha, max atom move = 1 1.009e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81173 | 0.81173 | 0.81173 | 0.0 | 86.42 Neigh | 0.020494 | 0.020494 | 0.020494 | 0.0 | 2.18 Comm | 0.025893 | 0.025893 | 0.025893 | 0.0 | 2.76 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.08 Other | | 0.08022 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24863 ave 24863 max 24863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24863 Ave neighs/atom = 214.336 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 : 1552406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552406 -516.03618 -516.03618 -67.240474 -396.72152 509.52973 -314.52962 -516.03618 0 1552500 -516.03661 -516.03661 13.212586 13.649409 25.857332 0.13101674 -516.03661 0 1552600 -516.03663 -516.03663 5.0333957 5.1667128 7.6769492 2.2565252 -516.03663 0 1552700 -516.03663 -516.03663 3.8077568 5.1086368 5.0106724 1.3039613 -516.03663 0 1552800 -516.03663 -516.03663 -0.003213997 0.38010994 0.0077707411 -0.39752267 -516.03663 0 1552900 -516.03663 -516.03663 0.013739046 0.014920346 0.0063957477 0.019901045 -516.03663 0 1552952 -516.03663 -516.03663 0.0011411607 0.0014823332 0.00080605997 0.0011350888 -516.03663 0 Loop time of 0.717894 on 1 procs for 546 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.036179521 -516.036630071 -516.036630071 Force two-norm initial, final = 0.574828 1.61985e-06 Force max component initial, final = 0.402308 1.17057e-06 Final line search alpha, max atom move = 1 1.17057e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59688 | 0.59688 | 0.59688 | 0.0 | 83.14 Neigh | 0.039212 | 0.039212 | 0.039212 | 0.0 | 5.46 Comm | 0.020967 | 0.020967 | 0.020967 | 0.0 | 2.92 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.08 Other | | 0.06015 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24912 ave 24912 max 24912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24912 Ave neighs/atom = 214.759 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552952 -516.06578 -516.06578 -26.36184 -511.95334 557.61913 -124.7513 -516.06578 0 1553000 -516.06595 -516.06595 -0.19485732 2.8193895 -1.9917587 -1.4122028 -516.06595 0 1553100 -516.06595 -516.06595 -0.38940704 1.1423804 -1.6571984 -0.6534032 -516.06595 0 1553200 -516.06595 -516.06595 0.21825057 -0.84236994 -0.0028362181 1.4999579 -516.06595 0 1553300 -516.06595 -516.06595 0.39853371 0.048518967 0.8364447 0.31063747 -516.06595 0 1553400 -516.06595 -516.06595 0.0021430677 0.053279359 0.016310395 -0.06316055 -516.06595 0 1553500 -516.06595 -516.06595 -4.1733105e-05 0.00024349202 -0.00017611686 -0.00019257447 -516.06595 0 1553511 -516.06595 -516.06595 0.00066314881 0.0023797098 0.0017704818 -0.0021607452 -516.06595 0 Loop time of 0.685639 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.065776199 -516.065953591 -516.065953591 Force two-norm initial, final = 0.607023 2.92712e-06 Force max component initial, final = 0.440261 1.87931e-06 Final line search alpha, max atom move = 1 1.87931e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59793 | 0.59793 | 0.59793 | 0.0 | 87.21 Neigh | 0.0080698 | 0.0080698 | 0.0080698 | 0.0 | 1.18 Comm | 0.019016 | 0.019016 | 0.019016 | 0.0 | 2.77 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.08 Other | | 0.05993 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24968 ave 24968 max 24968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24968 Ave neighs/atom = 215.241 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 : 1553511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553511 -516.05814 -516.05814 9.4378819 -585.25692 578.39128 35.17928 -516.05814 0 1553600 -516.05828 -516.05828 -0.15539449 -0.10168835 -0.071624108 -0.29287101 -516.05828 0 1553661 -516.05828 -516.05828 0.020664975 0.067057495 0.044933235 -0.049995804 -516.05828 0 Loop time of 0.185772 on 1 procs for 150 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.058137137 -516.058280154 -516.058280154 Force two-norm initial, final = 0.650434 8.73546e-05 Force max component initial, final = 0.462075 5.29594e-05 Final line search alpha, max atom move = 1 5.29594e-05 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15828 | 0.15828 | 0.15828 | 0.0 | 85.20 Neigh | 0.0062912 | 0.0062912 | 0.0062912 | 0.0 | 3.39 Comm | 0.005337 | 0.005337 | 0.005337 | 0.0 | 2.87 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.08 Other | | 0.0157 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24945 ave 24945 max 24945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24945 Ave neighs/atom = 215.043 Neighbor list builds = 10 Dangerous builds = 6 All done Total wall time: 0:39:23 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 2 1 29 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) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.56064 -514.56064 1408.4803 -1668.463 -1668.463 7562.3667 -514.56064 0 100 -515.10222 -515.10222 175.37753 355.02042 -191.48664 362.5988 -515.10222 0 200 -515.11625 -515.11625 10.0776 25.541564 -22.467619 27.158856 -515.11625 0 300 -515.11825 -515.11825 101.06881 133.90535 114.04933 55.251742 -515.11825 0 400 -515.22434 -515.22434 -2204.1308 -1006.3686 -8899.0375 3293.0138 -515.22434 0 500 -515.94902 -515.94902 56.059114 414.34732 37.559996 -283.72997 -515.94902 0 600 -516.03789 -516.03789 -6.3879144 34.513779 -151.62758 97.95006 -516.03789 0 700 -516.05657 -516.05657 -167.53922 0.77016977 -367.77369 -135.61413 -516.05657 0 800 -516.06362 -516.06362 -206.03086 -164.40297 -297.7942 -155.8954 -516.06362 0 900 -516.07654 -516.07654 41.827078 90.47095 -32.883674 67.893957 -516.07654 0 1000 -516.07687 -516.07687 -2.1634603 -28.986486 18.889718 3.6063872 -516.07687 0 1100 -516.07688 -516.07688 0.27942298 1.1455972 0.54710247 -0.8544307 -516.07688 0 1200 -516.07689 -516.07689 2.6948878 1.1234299 3.4640263 3.4972072 -516.07689 0 1300 -516.07689 -516.07689 -3.1243535 -4.891274 -2.8775839 -1.6042025 -516.07689 0 1400 -516.07689 -516.07689 3.3963417 1.4786447 4.9295594 3.780821 -516.07689 0 1500 -516.07689 -516.07689 2.5135953 2.6146242 4.4024341 0.5237276 -516.07689 0 1600 -516.07689 -516.07689 0.67446713 0.64258916 0.58836531 0.79244692 -516.07689 0 1700 -516.07689 -516.07689 -0.83056647 0.36378263 -0.36203155 -2.4934505 -516.07689 0 1800 -516.07689 -516.07689 -0.0049771338 -0.0070054369 0.0032492542 -0.011175219 -516.07689 0 1900 -516.07689 -516.07689 -0.011576177 0.0084701085 -0.0022460238 -0.040952617 -516.07689 0 1936 -516.07689 -516.07689 -0.0063335697 -0.0033967633 -0.0047250498 -0.010878896 -516.07689 0 Loop time of 2.75999 on 1 procs for 1936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.560644822 -516.07689231 -516.07689231 Force two-norm initial, final = 6.91129 1.37306e-05 Force max component initial, final = 5.96999 8.58607e-06 Final line search alpha, max atom move = 1 8.58607e-06 Iterations, force evaluations = 1936 3870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.091 | 2.091 | 2.091 | 0.0 | 75.76 Neigh | 0.3611 | 0.3611 | 0.3611 | 0.0 | 13.08 Comm | 0.090752 | 0.090752 | 0.090752 | 0.0 | 3.29 Output | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2166 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 627 Dangerous builds = 358 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936 -514.51685 -514.51685 1552.8785 3679.3384 -6289.2132 7268.5105 -514.51685 0 2000 -515.58688 -515.58688 -1185.0002 -2133.9701 -1001.6255 -419.40495 -515.58688 0 2100 -516.02854 -516.02854 -601.70063 905.56128 -2016.0696 -694.59359 -516.02854 0 2200 -516.0642 -516.0642 203.11916 301.50665 157.73217 150.11865 -516.0642 0 2300 -516.06578 -516.06578 16.671453 126.58232 40.324043 -116.892 -516.06578 0 2400 -516.06637 -516.06637 8.4194904 44.5114 7.0063055 -26.259234 -516.06637 0 2500 -516.06677 -516.06677 -23.315062 -38.758769 -23.473221 -7.7131948 -516.06677 0 2600 -516.06689 -516.06689 17.741839 30.098766 22.274087 0.85266309 -516.06689 0 2700 -516.06701 -516.06701 12.78961 17.090123 3.1819891 18.096718 -516.06701 0 2800 -516.06718 -516.06718 5.3962381 3.4008741 10.153924 2.6339158 -516.06718 0 2900 -516.06722 -516.06722 -4.11389 -2.7063461 0.18787336 -9.8231974 -516.06722 0 3000 -516.06722 -516.06722 -0.52053501 -1.2158628 -1.9790689 1.6333266 -516.06722 0 3100 -516.06723 -516.06723 -1.2803423 -0.7651944 -3.1812724 0.10543994 -516.06723 0 3200 -516.06723 -516.06723 -3.7573084 -2.2965382 -5.6426199 -3.3327671 -516.06723 0 3300 -516.06723 -516.06723 -1.8134716 -1.8492567 -2.3154497 -1.2757086 -516.06723 0 3400 -516.06723 -516.06723 0.70989264 3.1168534 0.93135597 -1.9185314 -516.06723 0 3500 -516.06723 -516.06723 0.74658001 1.0066559 0.44704876 0.78603538 -516.06723 0 3600 -516.06723 -516.06723 0.40030143 -0.43883901 0.75014024 0.88960306 -516.06723 0 3700 -516.06723 -516.06723 0.42502208 -0.41651892 1.2557257 0.43585947 -516.06723 0 3800 -516.06723 -516.06723 -0.043799047 1.5347216 -0.1312863 -1.5348325 -516.06723 0 3900 -516.06723 -516.06723 -0.32931053 -0.71875854 -0.52258235 0.25340929 -516.06723 0 4000 -516.06723 -516.06723 -0.13126622 0.41723923 0.3454072 -1.1564451 -516.06723 0 4100 -516.06723 -516.06723 0.11928687 -0.023890702 -0.11328003 0.49503134 -516.06723 0 4200 -516.06723 -516.06723 0.020480409 0.050569026 0.042773233 -0.03190103 -516.06723 0 4300 -516.06723 -516.06723 0.043995879 0.10302084 -0.034671813 0.06363861 -516.06723 0 4400 -516.06723 -516.06723 0.00020506097 0.0021707368 -0.0028248024 0.0012692485 -516.06723 0 4467 -516.06723 -516.06723 0.016698887 0.016659235 0.01612483 0.017312597 -516.06723 0 Loop time of 3.27531 on 1 procs for 2531 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.516846124 -516.067232826 -516.067232826 Force two-norm initial, final = 8.61626 2.32719e-05 Force max component initial, final = 5.73851 1.36684e-05 Final line search alpha, max atom move = 1 1.36684e-05 Iterations, force evaluations = 2531 5061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6739 | 2.6739 | 2.6739 | 0.0 | 81.64 Neigh | 0.22924 | 0.22924 | 0.22924 | 0.0 | 7.00 Comm | 0.099502 | 0.099502 | 0.099502 | 0.0 | 3.04 Output | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2721 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24970 ave 24970 max 24970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24970 Ave neighs/atom = 215.259 Neighbor list builds = 399 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4467 -516.06676 -516.06676 0.60983278 -94.784851 94.447458 2.1668917 -516.06676 0 4500 -516.06677 -516.06677 -0.20941291 -0.47477127 -0.20772477 0.054257313 -516.06677 0 4600 -516.06677 -516.06677 -0.024051049 -0.011421885 -0.056395465 -0.0043357958 -516.06677 0 4700 -516.06677 -516.06677 -0.0022810338 -0.0062808195 -0.0026956835 0.0021334018 -516.06677 0 4800 -516.06677 -516.06677 -0.00012089929 -0.00018667555 6.0456067e-05 -0.00023647838 -516.06677 0 4900 -516.06677 -516.06677 5.1657496e-08 1.6615722e-08 -8.3705183e-08 2.2206195e-07 -516.06677 0 4925 -516.06677 -516.06677 5.2814589e-09 -1.8553635e-09 1.7286723e-08 4.1301774e-10 -516.06677 0 Loop time of 0.534625 on 1 procs for 458 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.066764954 -516.066768655 -516.066768655 Force two-norm initial, final = 0.105679 1.96659e-11 Force max component initial, final = 0.0748349 1.36477e-11 Final line search alpha, max atom move = 1 1.36477e-11 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47205 | 0.47205 | 0.47205 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014587 | 0.014587 | 0.014587 | 0.0 | 2.73 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.09 Other | | 0.04738 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24953 ave 24953 max 24953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24953 Ave neighs/atom = 215.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4925 -516.0654 -516.0654 1.5119444 -96.12045 94.596166 6.0601168 -516.0654 0 5000 -516.0654 -516.0654 0.015504022 0.0089592576 0.074325261 -0.036772454 -516.0654 0 5033 -516.0654 -516.0654 -0.022838763 -0.025379687 -0.026238217 -0.016898386 -516.0654 0 Loop time of 0.136498 on 1 procs for 108 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.065395309 -516.065399168 -516.065399168 Force two-norm initial, final = 0.106616 4.86236e-05 Force max component initial, final = 0.0758895 2.07148e-05 Final line search alpha, max atom move = 1 2.07148e-05 Iterations, force evaluations = 108 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1186 | 0.1186 | 0.1186 | 0.0 | 86.89 Neigh | 0.0013947 | 0.0013947 | 0.0013947 | 0.0 | 1.02 Comm | 0.0038092 | 0.0038092 | 0.0038092 | 0.0 | 2.79 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.09 Other | | 0.01255 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24953 ave 24953 max 24953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24953 Ave neighs/atom = 215.112 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 : 5033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5033 -516.06316 -516.06316 2.4000631 -97.229848 94.614062 9.8159746 -516.06316 0 5100 -516.06316 -516.06316 0.0081320846 0.0022948308 -0.037878626 0.059980049 -516.06316 0 5200 -516.06316 -516.06316 1.772668e-05 -0.001000059 0.00058925637 0.00046398271 -516.06316 0 5300 -516.06316 -516.06316 1.4122437e-05 2.4228903e-05 1.3562751e-05 4.5756574e-06 -516.06316 0 5393 -516.06316 -516.06316 -5.2304911e-08 -4.9567583e-08 -4.4458658e-08 -6.2888491e-08 -516.06316 0 Loop time of 0.433302 on 1 procs for 360 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.063155785 -516.063159888 -516.063159888 Force two-norm initial, final = 0.107447 8.77112e-11 Force max component initial, final = 0.0767654 4.9652e-11 Final line search alpha, max atom move = 1 4.9652e-11 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38247 | 0.38247 | 0.38247 | 0.0 | 88.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011819 | 0.011819 | 0.011819 | 0.0 | 2.73 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.09 Other | | 0.03857 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24953 ave 24953 max 24953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24953 Ave neighs/atom = 215.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5393 -516.06008 -516.06008 3.3312398 -98.049653 94.569054 13.474318 -516.06008 0 5400 -516.06009 -516.06009 0.95739436 0.4403859 0.85029576 1.5815014 -516.06009 0 5500 -516.06009 -516.06009 0.024806086 -0.0019190809 -0.069648388 0.14598573 -516.06009 0 5600 -516.06009 -516.06009 -0.0011714462 -0.0031637975 -0.0026623474 0.0023118064 -516.06009 0 5700 -516.06009 -516.06009 -0.00050565056 -0.00087082532 -0.0005544129 -9.1713471e-05 -516.06009 0 5800 -516.06009 -516.06009 -1.0357199e-07 -3.1471347e-07 1.2367336e-07 -1.1967585e-07 -516.06009 0 5900 -516.06009 -516.06009 -6.4111757e-09 -9.4716967e-09 -6.2423683e-09 -3.5194619e-09 -516.06009 0 Loop time of 0.624253 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.060083123 -516.060087542 -516.060087542 Force two-norm initial, final = 0.108165 2.12031e-11 Force max component initial, final = 0.0774128 7.47854e-12 Final line search alpha, max atom move = 1 7.47854e-12 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55027 | 0.55027 | 0.55027 | 0.0 | 88.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017123 | 0.017123 | 0.017123 | 0.0 | 2.74 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.09 Other | | 0.05617 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24953 ave 24953 max 24953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24953 Ave neighs/atom = 215.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5900 -516.05622 -516.05622 4.2346256 -98.652585 94.378839 16.977623 -516.05622 0 6000 -516.05622 -516.05622 -0.40111952 -0.56935337 -0.29702516 -0.33698002 -516.05622 0 6100 -516.05622 -516.05622 -0.018980416 -0.069885538 -0.046877653 0.059821945 -516.05622 0 6200 -516.05622 -516.05622 -0.0063142417 -0.0099901959 -0.0037991193 -0.0051534097 -516.05622 0 6300 -516.05622 -516.05622 2.0110747e-05 1.9596572e-05 1.5378136e-05 2.5357532e-05 -516.05622 0 6389 -516.05622 -516.05622 -5.5816397e-09 -1.6099948e-09 1.4165892e-08 -2.9300817e-08 -516.05622 0 Loop time of 0.625478 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.05621514 -516.056219937 -516.056219937 Force two-norm initial, final = 0.10875 4.3327e-11 Force max component initial, final = 0.077889 2.31337e-11 Final line search alpha, max atom move = 1 2.31337e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55036 | 0.55036 | 0.55036 | 0.0 | 87.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017756 | 0.017756 | 0.017756 | 0.0 | 2.84 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.09 Other | | 0.05673 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24934 ave 24934 max 24934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24934 Ave neighs/atom = 214.948 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 : 6389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6389 -516.05159 -516.05159 5.1378931 -99.009783 94.073165 20.350297 -516.05159 0 6400 -516.0516 -516.0516 -1.0935893 -1.0956155 -2.2282726 0.043120277 -516.0516 0 6500 -516.0516 -516.0516 -0.13867439 -0.071335995 -0.16314353 -0.18154364 -516.0516 0 6600 -516.0516 -516.0516 -0.0035419444 -0.00058578112 -0.004940953 -0.0050990991 -516.0516 0 6700 -516.0516 -516.0516 -0.00012674077 0.00054741242 -0.00031421407 -0.00061342065 -516.0516 0 6745 -516.0516 -516.0516 -2.5737663e-06 6.9150504e-07 -6.0010132e-06 -2.4117908e-06 -516.0516 0 Loop time of 0.45224 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.051590615 -516.051595842 -516.051595842 Force two-norm initial, final = 0.109196 4.96024e-08 Force max component initial, final = 0.0781712 1.01064e-08 Final line search alpha, max atom move = 1 1.01064e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39777 | 0.39777 | 0.39777 | 0.0 | 87.95 Neigh | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.20 Comm | 0.012348 | 0.012348 | 0.012348 | 0.0 | 2.73 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.09 Other | | 0.04075 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24934 ave 24934 max 24934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24934 Ave neighs/atom = 214.948 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6745 -516.04625 -516.04625 6.0403284 -99.120936 93.65124 23.590681 -516.04625 0 6800 -516.04625 -516.04625 -0.012651191 -0.18865692 0.028097515 0.12260583 -516.04625 0 6900 -516.04625 -516.04625 -0.0024354665 -0.01364327 -0.0062610043 0.012597875 -516.04625 0 6905 -516.04625 -516.04625 0.00064511638 1.7001958e-05 0.00044615858 0.0014721886 -516.04625 0 Loop time of 0.201252 on 1 procs for 160 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 = -516.046249172 -516.046254868 -516.046254868 Force two-norm initial, final = 0.109493 1.68838e-06 Force max component initial, final = 0.0782591 1.16233e-06 Final line search alpha, max atom move = 1 1.16233e-06 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17649 | 0.17649 | 0.17649 | 0.0 | 87.69 Neigh | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.46 Comm | 0.005594 | 0.005594 | 0.005594 | 0.0 | 2.78 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.09 Other | | 0.01803 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24926 ave 24926 max 24926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24926 Ave neighs/atom = 214.879 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6905 -516.04023 -516.04023 6.9466648 -98.982767 93.117319 26.705443 -516.04023 0 7000 -516.04024 -516.04024 0.3344091 0.27901343 0.37243357 0.35178031 -516.04024 0 7100 -516.04024 -516.04024 0.28665575 0.24334166 0.064260077 0.5523655 -516.04024 0 7200 -516.04024 -516.04024 0.33454088 0.3324493 0.64540414 0.025769198 -516.04024 0 7300 -516.04024 -516.04024 0.043734177 -0.008118276 0.075009485 0.064311322 -516.04024 0 7400 -516.04024 -516.04024 1.2243318e-05 1.6699223e-05 3.6666094e-05 -1.6635362e-05 -516.04024 0 7500 -516.04024 -516.04024 7.2585653e-07 2.8732113e-06 8.9334212e-08 -7.8497589e-07 -516.04024 0 7573 -516.04024 -516.04024 -1.2571083e-08 -3.0434001e-08 -1.349189e-08 6.2126431e-09 -516.04024 0 Loop time of 0.815324 on 1 procs for 668 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.040231155 -516.040237353 -516.040237353 Force two-norm initial, final = 0.109636 2.88431e-11 Force max component initial, final = 0.0781503 2.403e-11 Final line search alpha, max atom move = 1 2.403e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71827 | 0.71827 | 0.71827 | 0.0 | 88.10 Neigh | 0.001425 | 0.001425 | 0.001425 | 0.0 | 0.17 Comm | 0.022329 | 0.022329 | 0.022329 | 0.0 | 2.74 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.03 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.09 Other | | 0.07237 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24926 ave 24926 max 24926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24926 Ave neighs/atom = 214.879 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7573 -516.03358 -516.03358 7.8532728 -98.598993 92.469431 29.68938 -516.03358 0 7600 -516.03358 -516.03358 -0.5219937 -0.55261988 -0.56971926 -0.44364197 -516.03358 0 7700 -516.03358 -516.03358 0.10524191 0.097916775 0.13307858 0.084730362 -516.03358 0 7792 -516.03358 -516.03358 0.00013089535 0.0020381811 0.00023408593 -0.001879581 -516.03358 0 Loop time of 0.276037 on 1 procs for 219 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.033577519 -516.033584241 -516.033584241 Force two-norm initial, final = 0.109619 2.23535e-06 Force max component initial, final = 0.0778476 1.60931e-06 Final line search alpha, max atom move = 1 1.60931e-06 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24238 | 0.24238 | 0.24238 | 0.0 | 87.81 Neigh | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.42 Comm | 0.0076671 | 0.0076671 | 0.0076671 | 0.0 | 2.78 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.01 Modify | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.08 Other | | 0.02456 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24926 ave 24926 max 24926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24926 Ave neighs/atom = 214.879 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7792 -516.02633 -516.02633 8.7641728 -97.962704 91.710469 32.544754 -516.02633 0 7800 -516.02634 -516.02634 -4.1413655 -6.56438 -7.011223 1.1515066 -516.02634 0 7900 -516.02634 -516.02634 0.027646374 0.22358813 0.16211542 -0.30276443 -516.02634 0 8000 -516.02634 -516.02634 -0.038225699 -0.1377827 -0.06714593 0.090251535 -516.02634 0 8100 -516.02634 -516.02634 0.0004154593 0.0013466816 0.0011835247 -0.0012838283 -516.02634 0 8200 -516.02634 -516.02634 -3.7551926e-05 2.2542799e-05 -0.00055455426 0.00041935569 -516.02634 0 8300 -516.02634 -516.02634 -3.8128614e-09 -7.9241676e-09 -1.4601358e-08 1.1086941e-08 -516.02634 0 8367 -516.02634 -516.02634 8.2742813e-09 1.3809627e-08 3.0494942e-08 -1.9481726e-08 -516.02634 0 Loop time of 0.698831 on 1 procs for 575 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.026329716 -516.026336976 -516.026336976 Force two-norm initial, final = 0.109436 3.10325e-11 Force max component initial, final = 0.0773456 2.40761e-11 Final line search alpha, max atom move = 1 2.40761e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61585 | 0.61585 | 0.61585 | 0.0 | 88.13 Neigh | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.13 Comm | 0.019104 | 0.019104 | 0.019104 | 0.0 | 2.73 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.09 Other | | 0.06223 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24926 ave 24926 max 24926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24926 Ave neighs/atom = 214.879 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8367 -516.01853 -516.01853 9.6808243 -97.084431 90.841947 35.284957 -516.01853 0 8400 -516.01854 -516.01854 0.33581823 1.6249162 0.37358281 -0.99104434 -516.01854 0 8500 -516.01854 -516.01854 -0.0089041328 0.01078248 0.010206016 -0.047700895 -516.01854 0 8600 -516.01854 -516.01854 0.0013696056 0.0053087869 0.00071933655 -0.0019193068 -516.01854 0 8639 -516.01854 -516.01854 -0.0011511438 -0.0011845475 -0.00086808641 -0.0014007976 -516.01854 0 Loop time of 0.309652 on 1 procs for 272 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.018529579 -516.018537383 -516.018537383 Force two-norm initial, final = 0.109092 2.0883e-06 Force max component initial, final = 0.0766525 1.10599e-06 Final line search alpha, max atom move = 1 1.10599e-06 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27315 | 0.27315 | 0.27315 | 0.0 | 88.21 Neigh | 0.0011792 | 0.0011792 | 0.0011792 | 0.0 | 0.38 Comm | 0.0083466 | 0.0083466 | 0.0083466 | 0.0 | 2.70 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.09 Other | | 0.02664 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24926 ave 24926 max 24926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24926 Ave neighs/atom = 214.879 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8639 -516.01022 -516.01022 10.605388 -95.95928 89.867117 37.908328 -516.01022 0 8700 -516.01023 -516.01023 1.391003 -0.6058042 1.7720469 3.0067663 -516.01023 0 8800 -516.01023 -516.01023 0.16518293 0.34837897 -0.1397935 0.28696331 -516.01023 0 8817 -516.01023 -516.01023 -0.063959282 0.020127641 -0.12371138 -0.088294105 -516.01023 0 Loop time of 0.227195 on 1 procs for 178 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 = -516.010219215 -516.01022756 -516.01022756 Force two-norm initial, final = 0.108583 0.000168365 Force max component initial, final = 0.0757646 9.76727e-05 Final line search alpha, max atom move = 1 9.76727e-05 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19922 | 0.19922 | 0.19922 | 0.0 | 87.69 Neigh | 0.0013881 | 0.0013881 | 0.0013881 | 0.0 | 0.61 Comm | 0.0061858 | 0.0061858 | 0.0061858 | 0.0 | 2.72 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.09 Other | | 0.02015 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24926 ave 24926 max 24926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24926 Ave neighs/atom = 214.879 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8817 -516.00144 -516.00144 11.47483 -94.569331 88.664246 40.329576 -516.00144 0 8900 -516.00145 -516.00145 -1.1113881 -1.704391 -0.79856383 -0.83120956 -516.00145 0 8922 -516.00145 -516.00145 0.0035620756 0.016702074 0.0055381718 -0.011554018 -516.00145 0 Loop time of 0.138654 on 1 procs for 105 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.001440873 -516.001449783 -516.001449783 Force two-norm initial, final = 0.107814 4.96741e-05 Force max component initial, final = 0.0746676 1.31879e-05 Final line search alpha, max atom move = 1 1.31879e-05 Iterations, force evaluations = 105 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11953 | 0.11953 | 0.11953 | 0.0 | 86.21 Neigh | 0.0026782 | 0.0026782 | 0.0026782 | 0.0 | 1.93 Comm | 0.0039132 | 0.0039132 | 0.0039132 | 0.0 | 2.82 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.09 Other | | 0.01238 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24926 ave 24926 max 24926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24926 Ave neighs/atom = 214.879 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8922 -515.99224 -515.99224 12.484848 -92.961558 87.609741 42.806361 -515.99224 0 9000 -515.99225 -515.99225 0.04475357 0.019047066 0.0054600538 0.10975359 -515.99225 0 9100 -515.99225 -515.99225 0.0031101064 0.0047229217 0.0053137661 -0.00070636875 -515.99225 0 9135 -515.99225 -515.99225 -0.0016215251 -0.012291955 -0.026016862 0.033444242 -515.99225 0 Loop time of 0.269958 on 1 procs for 213 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 = -515.992236963 -515.992246382 -515.992246382 Force two-norm initial, final = 0.107066 3.4936e-05 Force max component initial, final = 0.0733986 2.6406e-05 Final line search alpha, max atom move = 1 2.6406e-05 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23678 | 0.23678 | 0.23678 | 0.0 | 87.71 Neigh | 0.0014341 | 0.0014341 | 0.0014341 | 0.0 | 0.53 Comm | 0.007458 | 0.007458 | 0.007458 | 0.0 | 2.76 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.09 Other | | 0.024 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24926 ave 24926 max 24926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24926 Ave neighs/atom = 214.879 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9135 -515.98265 -515.98265 13.433361 -91.14188 86.294583 45.147381 -515.98265 0 9200 -515.98266 -515.98266 2.1206259 1.8309728 5.8370564 -1.3061513 -515.98266 0 9300 -515.98266 -515.98266 0.09755461 0.13162867 -0.062233832 0.223269 -515.98266 0 9374 -515.98266 -515.98266 0.047171424 0.15541247 -0.019904949 0.0060067542 -515.98266 0 Loop time of 0.298762 on 1 procs for 239 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 = -515.982649734 -515.982659655 -515.982659655 Force two-norm initial, final = 0.106082 0.000134804 Force max component initial, final = 0.0719624 0.000122715 Final line search alpha, max atom move = 1 0.000122715 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26263 | 0.26263 | 0.26263 | 0.0 | 87.91 Neigh | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.38 Comm | 0.0081058 | 0.0081058 | 0.0081058 | 0.0 | 2.71 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.09 Other | | 0.02659 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24926 ave 24926 max 24926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24926 Ave neighs/atom = 214.879 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9374 -515.97272 -515.97272 14.449625 -88.889488 84.91854 47.319822 -515.97272 0 9400 -515.97273 -515.97273 -0.53548844 -1.5885049 0.63376261 -0.65172306 -515.97273 0 9500 -515.97273 -515.97273 -0.15928736 -0.36635865 -0.13102431 0.01952088 -515.97273 0 9600 -515.97273 -515.97273 -0.071447776 -0.010674815 -0.19571027 -0.0079582422 -515.97273 0 9700 -515.97273 -515.97273 -0.024120667 0.045238233 -0.055146878 -0.062453355 -515.97273 0 9800 -515.97273 -515.97273 -8.8312761e-06 -1.7459911e-05 -9.7021941e-07 -8.0636978e-06 -515.97273 0 9900 -515.97273 -515.97273 -1.6323218e-08 -6.7874792e-08 -8.4828116e-08 1.0373326e-07 -515.97273 0 9901 -515.97273 -515.97273 2.0624712e-08 1.6264546e-08 1.9493056e-08 2.6116533e-08 -515.97273 0 Loop time of 0.67354 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 = -515.972721363 -515.972731775 -515.972731775 Force two-norm initial, final = 0.104844 3.11546e-11 Force max component initial, final = 0.0701846 2.06207e-11 Final line search alpha, max atom move = 1 2.06207e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59245 | 0.59245 | 0.59245 | 0.0 | 87.96 Neigh | 0.0013762 | 0.0013762 | 0.0013762 | 0.0 | 0.20 Comm | 0.018377 | 0.018377 | 0.018377 | 0.0 | 2.73 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.09 Other | | 0.06062 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24926 ave 24926 max 24926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24926 Ave neighs/atom = 214.879 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9901 -515.96249 -515.96249 15.384053 -86.729438 83.460627 49.420969 -515.96249 0 10000 -515.9625 -515.9625 0.039002889 0.047745318 0.035609758 0.033653592 -515.9625 0 10100 -515.9625 -515.9625 0.00068332473 0.0059383415 0.0066619595 -0.010550327 -515.9625 0 10200 -515.9625 -515.9625 6.68474e-05 5.4169625e-05 5.0719807e-05 9.5652767e-05 -515.9625 0 10277 -515.9625 -515.9625 -3.6933994e-06 -5.4601614e-06 -1.8953814e-06 -3.7246556e-06 -515.9625 0 Loop time of 0.476188 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 = -515.962493812 -515.962504688 -515.962504688 Force two-norm initial, final = 0.103643 8.18908e-09 Force max component initial, final = 0.0684796 4.31145e-09 Final line search alpha, max atom move = 1 4.31145e-09 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41955 | 0.41955 | 0.41955 | 0.0 | 88.11 Neigh | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.19 Comm | 0.012907 | 0.012907 | 0.012907 | 0.0 | 2.71 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.09 Other | | 0.04234 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10277 -515.95201 -515.95201 16.382979 -84.186141 81.890241 51.444838 -515.95201 0 10300 -515.95202 -515.95202 -3.0939474 8.2325139 -7.2597955 -10.254561 -515.95202 0 10400 -515.95202 -515.95202 -0.036775744 0.36276196 -0.61985857 0.14676938 -515.95202 0 10500 -515.95202 -515.95202 0.019648765 0.025675331 -0.010331974 0.043602937 -515.95202 0 10600 -515.95202 -515.95202 0.017530353 0.0085959088 0.017406995 0.026588154 -515.95202 0 10700 -515.95202 -515.95202 0.00014388249 0.00010406273 0.00016389195 0.00016369279 -515.95202 0 10705 -515.95202 -515.95202 -2.7551103e-05 -2.6894415e-05 -2.831592e-05 -2.7442973e-05 -515.95202 0 Loop time of 0.540109 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.952008715 -515.952020031 -515.952020031 Force two-norm initial, final = 0.102215 3.8135e-08 Force max component initial, final = 0.0664721 2.23573e-08 Final line search alpha, max atom move = 1 2.23573e-08 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47641 | 0.47641 | 0.47641 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014774 | 0.014774 | 0.014774 | 0.0 | 2.74 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.09 Other | | 0.04836 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10705 -515.94131 -515.94131 17.393179 -81.426373 80.228996 53.376914 -515.94131 0 10800 -515.94132 -515.94132 0.76142231 0.17883723 1.4255549 0.67987482 -515.94132 0 10900 -515.94132 -515.94132 -0.14757128 -0.40606244 0.10105706 -0.13770845 -515.94132 0 11000 -515.94132 -515.94132 -0.18730211 -0.48711797 0.15847494 -0.23326329 -515.94132 0 11100 -515.94132 -515.94132 0.0010565643 0.0016973599 0.0017724652 -0.00030013232 -515.94132 0 11171 -515.94132 -515.94132 -1.5775076e-06 2.1533572e-06 1.7715612e-06 -8.6574411e-06 -515.94132 0 Loop time of 0.581659 on 1 procs for 466 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.941307315 -515.94131904 -515.94131904 Force two-norm initial, final = 0.100658 1.71121e-08 Force max component initial, final = 0.0642936 6.8358e-09 Final line search alpha, max atom move = 1 6.8358e-09 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51257 | 0.51257 | 0.51257 | 0.0 | 88.12 Neigh | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.15 Comm | 0.015759 | 0.015759 | 0.015759 | 0.0 | 2.71 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.09 Other | | 0.05182 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11171 -515.93043 -515.93043 18.39556 -78.48158 78.481857 55.186402 -515.93043 0 11200 -515.93044 -515.93044 -1.5737124 -6.236756 1.774219 -0.25860017 -515.93044 0 11300 -515.93044 -515.93044 0.0054559876 0.012337222 -0.0039490878 0.0079798284 -515.93044 0 11400 -515.93044 -515.93044 1.1947657e-05 -3.9774034e-05 3.327616e-07 7.5284242e-05 -515.93044 0 11500 -515.93044 -515.93044 2.3010892e-06 2.4527878e-06 1.7335761e-06 2.7169036e-06 -515.93044 0 11600 -515.93044 -515.93044 1.2804191e-07 2.4040559e-07 1.8606465e-07 -4.234451e-08 -515.93044 0 11643 -515.93044 -515.93044 5.5417895e-08 9.8407474e-08 -2.7921732e-08 9.5767942e-08 -515.93044 0 Loop time of 0.58129 on 1 procs for 472 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.930430289 -515.930442385 -515.930442385 Force two-norm initial, final = 0.0989823 1.13044e-10 Force max component initial, final = 0.0619693 7.77065e-11 Final line search alpha, max atom move = 1 7.77065e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51169 | 0.51169 | 0.51169 | 0.0 | 88.03 Neigh | 0.0014331 | 0.0014331 | 0.0014331 | 0.0 | 0.25 Comm | 0.015721 | 0.015721 | 0.015721 | 0.0 | 2.70 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.09 Other | | 0.05178 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24914 ave 24914 max 24914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24914 Ave neighs/atom = 214.776 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11643 -515.91942 -515.91942 19.38208 -75.366258 76.649839 56.862659 -515.91942 0 11700 -515.91943 -515.91943 -0.78764373 -0.73289309 -1.9866458 0.3566077 -515.91943 0 11800 -515.91943 -515.91943 -0.31118447 -0.3753735 -0.50665606 -0.051523857 -515.91943 0 11900 -515.91943 -515.91943 0.0086043133 0.24387906 -0.049237878 -0.16882824 -515.91943 0 11942 -515.91943 -515.91943 0.015972183 -0.033308954 -0.049686976 0.13091248 -515.91943 0 Loop time of 0.385899 on 1 procs for 299 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.919417602 -515.919430022 -515.919430022 Force two-norm initial, final = 0.0971949 0.000119366 Force max component initial, final = 0.0605234 0.000103369 Final line search alpha, max atom move = 1 0.000103369 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33965 | 0.33965 | 0.33965 | 0.0 | 88.02 Neigh | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.23 Comm | 0.010387 | 0.010387 | 0.010387 | 0.0 | 2.69 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.08 Other | | 0.03457 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24914 ave 24914 max 24914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24914 Ave neighs/atom = 214.776 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11942 -515.90831 -515.90831 20.370598 -72.119345 74.685757 58.545383 -515.90831 0 12000 -515.90832 -515.90832 -0.0047246081 1.4438694 -1.6266332 0.16859003 -515.90832 0 12100 -515.90832 -515.90832 0.43625239 0.66809072 0.70101159 -0.060345152 -515.90832 0 12200 -515.90832 -515.90832 0.1097525 0.40979674 -0.20288786 0.12234862 -515.90832 0 12300 -515.90832 -515.90832 -0.4335781 -0.19027876 -0.72048799 -0.38996755 -515.90832 0 12400 -515.90832 -515.90832 -0.0048494273 -0.034877968 0.059727502 -0.039397816 -515.90832 0 12500 -515.90832 -515.90832 -0.00010840498 -0.0002299242 0.00017788136 -0.00027317211 -515.90832 0 12600 -515.90832 -515.90832 -3.4001267e-05 2.9972707e-05 -3.1239879e-05 -0.00010073663 -515.90832 0 12700 -515.90832 -515.90832 4.6002731e-09 -3.7248428e-07 1.9879646e-07 1.8748864e-07 -515.90832 0 12738 -515.90832 -515.90832 4.9601643e-08 3.7037607e-08 3.3400187e-08 7.8367133e-08 -515.90832 0 Loop time of 0.998499 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 = -515.908308448 -515.908321106 -515.908321106 Force two-norm initial, final = 0.0953465 7.82874e-11 Force max component initial, final = 0.0589732 6.18797e-11 Final line search alpha, max atom move = 1 6.18797e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88136 | 0.88136 | 0.88136 | 0.0 | 88.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027046 | 0.027046 | 0.027046 | 0.0 | 2.71 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.09 Other | | 0.08904 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24913 ave 24913 max 24913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24913 Ave neighs/atom = 214.767 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12738 -515.89714 -515.89714 21.312714 -68.654525 72.746625 59.846043 -515.89714 0 12800 -515.89715 -515.89715 -0.27346056 -0.77627722 -1.4608621 1.4167577 -515.89715 0 12900 -515.89715 -515.89715 -0.044589901 0.39364214 -0.36152197 -0.16588988 -515.89715 0 13000 -515.89715 -515.89715 -0.029673806 0.075775626 -0.32424679 0.15944975 -515.89715 0 13100 -515.89715 -515.89715 -0.039148577 -0.051615232 -0.04376365 -0.022066847 -515.89715 0 13200 -515.89715 -515.89715 1.205383e-05 2.3099838e-05 -3.1962091e-06 1.6257863e-05 -515.89715 0 13300 -515.89715 -515.89715 -2.9667511e-08 3.6545545e-08 -7.146322e-08 -5.4084856e-08 -515.89715 0 13331 -515.89715 -515.89715 -8.9644225e-09 -3.1993093e-08 -6.5168845e-08 7.0268671e-08 -515.89715 0 Loop time of 0.734313 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 = -515.897140964 -515.897153903 -515.897153903 Force two-norm initial, final = 0.0933289 1.04212e-10 Force max component initial, final = 0.0574428 5.54857e-11 Final line search alpha, max atom move = 1 5.54857e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64627 | 0.64627 | 0.64627 | 0.0 | 88.01 Neigh | 0.002301 | 0.002301 | 0.002301 | 0.0 | 0.31 Comm | 0.0202 | 0.0202 | 0.0202 | 0.0 | 2.75 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.09 Other | | 0.06475 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24913 ave 24913 max 24913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24913 Ave neighs/atom = 214.767 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 : 13331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13331 -515.88595 -515.88595 22.254191 -65.077433 70.681179 61.158827 -515.88595 0 13400 -515.88597 -515.88597 0.057078252 0.42118651 0.0019243519 -0.2518761 -515.88597 0 13474 -515.88597 -515.88597 -0.082480179 -0.074775716 -0.084396263 -0.088268558 -515.88597 0 Loop time of 0.184854 on 1 procs for 143 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.885952591 -515.885965717 -515.885965717 Force two-norm initial, final = 0.0912721 0.000120262 Force max component initial, final = 0.0558126 6.96998e-05 Final line search alpha, max atom move = 1 6.96998e-05 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15938 | 0.15938 | 0.15938 | 0.0 | 86.22 Neigh | 0.0036261 | 0.0036261 | 0.0036261 | 0.0 | 1.96 Comm | 0.0050976 | 0.0050976 | 0.0050976 | 0.0 | 2.76 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.01 Modify | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.08 Other | | 0.01657 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24913 ave 24913 max 24913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24913 Ave neighs/atom = 214.767 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13474 -515.87478 -515.87478 23.09635 -61.440041 68.460335 62.268756 -515.87478 0 13500 -515.87479 -515.87479 8.6008039 2.0791362 11.67269 12.050585 -515.87479 0 13600 -515.87479 -515.87479 -0.50802255 -0.61564505 -0.65583563 -0.25258697 -515.87479 0 13700 -515.87479 -515.87479 -0.31610673 -0.54997598 -0.22571174 -0.17263246 -515.87479 0 13800 -515.87479 -515.87479 -0.280344 -0.46369994 -0.12977333 -0.24755872 -515.87479 0 13900 -515.87479 -515.87479 -0.00027736832 0.060141532 -0.0092700181 -0.051703618 -515.87479 0 14000 -515.87479 -515.87479 5.9258174e-06 1.5294456e-05 3.6134321e-06 -1.1304358e-06 -515.87479 0 14100 -515.87479 -515.87479 -4.7171961e-08 -6.8199828e-08 -5.9737397e-08 -1.3578658e-08 -515.87479 0 14123 -515.87479 -515.87479 -4.5698528e-09 -3.1762265e-08 -4.8850388e-09 2.2937746e-08 -515.87479 0 Loop time of 0.807438 on 1 procs for 649 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.874779571 -515.874792828 -515.874792828 Force two-norm initial, final = 0.0891037 3.60673e-11 Force max component initial, final = 0.0540596 2.50822e-11 Final line search alpha, max atom move = 1 2.50822e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70891 | 0.70891 | 0.70891 | 0.0 | 87.80 Neigh | 0.0045459 | 0.0045459 | 0.0045459 | 0.0 | 0.56 Comm | 0.022189 | 0.022189 | 0.022189 | 0.0 | 2.75 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.09 Other | | 0.0709 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24913 ave 24913 max 24913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24913 Ave neighs/atom = 214.767 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 : 14123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14123 -515.86366 -515.86366 24.074837 -57.544709 66.342973 63.426248 -515.86366 0 14200 -515.86367 -515.86367 -0.44840734 -3.0032135 0.67599669 0.98199479 -515.86367 0 14300 -515.86367 -515.86367 -0.15585708 -0.5118143 0.57386319 -0.52962012 -515.86367 0 14400 -515.86367 -515.86367 -0.038742299 0.23354165 -0.18563634 -0.16413221 -515.86367 0 14500 -515.86367 -515.86367 -0.018859957 -0.10421732 0.09822016 -0.050582707 -515.86367 0 14600 -515.86367 -515.86367 -2.8335102e-05 -3.2249317e-06 -8.7256588e-06 -7.3054714e-05 -515.86367 0 14638 -515.86367 -515.86367 -1.2678996e-05 -7.5720968e-06 -2.7975601e-05 -2.4892898e-06 -515.86367 0 Loop time of 0.638386 on 1 procs for 515 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 = -515.863657017 -515.863670374 -515.863670374 Force two-norm initial, final = 0.0869738 2.6272e-08 Force max component initial, final = 0.0523884 2.2091e-08 Final line search alpha, max atom move = 1 2.2091e-08 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55982 | 0.55982 | 0.55982 | 0.0 | 87.69 Neigh | 0.003762 | 0.003762 | 0.003762 | 0.0 | 0.59 Comm | 0.018507 | 0.018507 | 0.018507 | 0.0 | 2.90 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.08 Other | | 0.05566 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24913 ave 24913 max 24913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24913 Ave neighs/atom = 214.767 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14638 -515.85262 -515.85262 24.917293 -53.647431 64.075307 64.324003 -515.85262 0 14700 -515.85263 -515.85263 -1.3620902 -0.88265716 -2.4583399 -0.74527358 -515.85263 0 14800 -515.85263 -515.85263 -0.25959965 0.03048026 -0.45356663 -0.35571258 -515.85263 0 14900 -515.85263 -515.85263 -0.084224741 -0.24638419 -0.098542905 0.092252873 -515.85263 0 15000 -515.85263 -515.85263 0.0094523163 -0.0058494574 -0.01260501 0.046811416 -515.85263 0 15100 -515.85263 -515.85263 -8.783647e-07 2.8789953e-06 -2.9091436e-05 2.3577346e-05 -515.85263 0 15200 -515.85263 -515.85263 -2.5828903e-07 -1.8816949e-07 -1.876152e-07 -3.9908242e-07 -515.85263 0 15223 -515.85263 -515.85263 6.5144302e-08 8.1401672e-08 9.2063801e-08 2.1967433e-08 -515.85263 0 Loop time of 0.717207 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.852618819 -515.852632206 -515.852632206 Force two-norm initial, final = 0.0847422 1.09276e-10 Force max component initial, final = 0.0507949 7.26998e-11 Final line search alpha, max atom move = 1 7.26998e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63033 | 0.63033 | 0.63033 | 0.0 | 87.89 Neigh | 0.0039668 | 0.0039668 | 0.0039668 | 0.0 | 0.55 Comm | 0.019475 | 0.019475 | 0.019475 | 0.0 | 2.72 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.08 Other | | 0.06272 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24913 ave 24913 max 24913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24913 Ave neighs/atom = 214.767 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15223 -515.8417 -515.8417 25.706487 -49.685463 61.746746 65.058179 -515.8417 0 15300 -515.84171 -515.84171 -2.284354 -4.3461017 -1.9903055 -0.5166549 -515.84171 0 15400 -515.84171 -515.84171 -0.18046488 -0.21573662 -0.25321442 -0.072443601 -515.84171 0 15500 -515.84171 -515.84171 -0.05133027 -0.039436831 -0.068821451 -0.045732527 -515.84171 0 15600 -515.84171 -515.84171 0.026407235 0.024078941 0.028204815 0.02693795 -515.84171 0 15700 -515.84171 -515.84171 -4.3949671e-06 7.7418067e-06 8.131752e-06 -2.905846e-05 -515.84171 0 15793 -515.84171 -515.84171 -8.5937255e-09 1.3060335e-07 -1.0034385e-07 -5.6040677e-08 -515.84171 0 Loop time of 0.69935 on 1 procs for 570 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.841697424 -515.841710782 -515.841710782 Force two-norm initial, final = 0.0824677 1.40426e-10 Force max component initial, final = 0.0513754 1.0314e-10 Final line search alpha, max atom move = 1 1.0314e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61676 | 0.61676 | 0.61676 | 0.0 | 88.19 Neigh | 0.0018048 | 0.0018048 | 0.0018048 | 0.0 | 0.26 Comm | 0.019115 | 0.019115 | 0.019115 | 0.0 | 2.73 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.09 Other | | 0.06093 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24913 ave 24913 max 24913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24913 Ave neighs/atom = 214.767 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15793 -515.83092 -515.83092 26.442216 -45.673536 59.363838 65.636347 -515.83092 0 15800 -515.83093 -515.83093 -3.079483 -3.7774666 -4.1506428 -1.3103398 -515.83093 0 15900 -515.83094 -515.83094 0.55594541 1.0764328 0.46941536 0.1219881 -515.83094 0 16000 -515.83094 -515.83094 0.088394985 0.12836053 -0.038478103 0.17530252 -515.83094 0 16100 -515.83094 -515.83094 0.021334009 -0.0048009329 0.02081773 0.047985231 -515.83094 0 16113 -515.83094 -515.83094 -0.019466261 -0.019322565 0.020331354 -0.059407573 -515.83094 0 Loop time of 0.371149 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 = -515.830923828 -515.830937102 -515.830937102 Force two-norm initial, final = 0.080166 5.26029e-05 Force max component initial, final = 0.0518328 4.69138e-05 Final line search alpha, max atom move = 1 4.69138e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3276 | 0.3276 | 0.3276 | 0.0 | 88.27 Neigh | 0.001405 | 0.001405 | 0.001405 | 0.0 | 0.38 Comm | 0.0099883 | 0.0099883 | 0.0099883 | 0.0 | 2.69 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.09 Other | | 0.03173 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24913 ave 24913 max 24913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24913 Ave neighs/atom = 214.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16113 -515.82033 -515.82033 27.096648 -41.64775 56.946231 65.991463 -515.82033 0 16200 -515.82034 -515.82034 -0.15376595 0.19976095 -0.64338822 -0.017670584 -515.82034 0 16300 -515.82034 -515.82034 -0.003093827 -0.007342945 0.0024123637 -0.0043508997 -515.82034 0 16400 -515.82034 -515.82034 5.8526893e-05 0.0001368671 4.1347781e-05 -2.6341968e-06 -515.82034 0 16500 -515.82034 -515.82034 -1.3016947e-08 4.5554893e-06 -2.2187015e-06 -2.3758386e-06 -515.82034 0 16568 -515.82034 -515.82034 -7.396881e-10 -2.8403846e-09 -5.0222725e-10 1.1235475e-09 -515.82034 0 Loop time of 0.555424 on 1 procs for 455 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.820327514 -515.820340651 -515.820340651 Force two-norm initial, final = 0.0778262 4.04005e-12 Force max component initial, final = 0.0521141 2.24317e-12 Final line search alpha, max atom move = 1 2.24317e-12 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49002 | 0.49002 | 0.49002 | 0.0 | 88.22 Neigh | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.16 Comm | 0.015213 | 0.015213 | 0.015213 | 0.0 | 2.74 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.08 Other | | 0.04877 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24913 ave 24913 max 24913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24913 Ave neighs/atom = 214.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16568 -515.80994 -515.80994 27.688215 -37.655037 54.430979 66.288704 -515.80994 0 16600 -515.80995 -515.80995 -6.6623074 -13.893517 -5.6606788 -0.43272628 -515.80995 0 16700 -515.80995 -515.80995 -0.6461457 -0.36296537 -1.6791581 0.10368636 -515.80995 0 16800 -515.80995 -515.80995 -0.13729862 -0.11239803 -0.20790739 -0.091590444 -515.80995 0 16900 -515.80995 -515.80995 -0.048869498 -0.037018175 -0.080520087 -0.029070233 -515.80995 0 17000 -515.80995 -515.80995 0.0037073963 0.0010186288 0.00046499772 0.0096385625 -515.80995 0 17100 -515.80995 -515.80995 2.880934e-05 3.2361416e-05 2.7002603e-05 2.7064e-05 -515.80995 0 17200 -515.80995 -515.80995 2.0957813e-07 2.2810941e-07 2.6373593e-07 1.3688905e-07 -515.80995 0 17257 -515.80995 -515.80995 5.574768e-10 1.0925603e-08 2.9778231e-09 -1.2230996e-08 -515.80995 0 Loop time of 0.894797 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 = -515.809936517 -515.809949443 -515.809949443 Force two-norm initial, final = 0.0755211 1.34497e-11 Force max component initial, final = 0.0523498 9.65907e-12 Final line search alpha, max atom move = 1 9.65907e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78876 | 0.78876 | 0.78876 | 0.0 | 88.15 Neigh | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.10 Comm | 0.024288 | 0.024288 | 0.024288 | 0.0 | 2.71 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.09 Other | | 0.0799 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24913 ave 24913 max 24913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24913 Ave neighs/atom = 214.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17257 -515.79978 -515.79978 28.128642 -33.834899 51.878364 66.342461 -515.79978 0 17300 -515.79979 -515.79979 -0.44635145 -0.89534653 -0.24886559 -0.19484222 -515.79979 0 17400 -515.79979 -515.79979 0.040784811 -0.028242973 0.3794237 -0.22882629 -515.79979 0 17500 -515.79979 -515.79979 0.004992884 -0.007112991 -0.0060854694 0.028177112 -515.79979 0 17588 -515.79979 -515.79979 6.0183538e-05 -0.00097383529 -6.7931268e-05 0.0012223172 -515.79979 0 Loop time of 0.426419 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 = -515.799777551 -515.799790209 -515.799790209 Force two-norm initial, final = 0.0732196 1.96192e-06 Force max component initial, final = 0.0523932 9.65306e-07 Final line search alpha, max atom move = 1 9.65306e-07 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37446 | 0.37446 | 0.37446 | 0.0 | 87.82 Neigh | 0.0023518 | 0.0023518 | 0.0023518 | 0.0 | 0.55 Comm | 0.011557 | 0.011557 | 0.011557 | 0.0 | 2.71 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.09 Other | | 0.03758 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24913 ave 24913 max 24913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24913 Ave neighs/atom = 214.767 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17588 -515.78988 -515.78988 28.438895 -30.167494 49.271128 66.213049 -515.78988 0 17600 -515.78989 -515.78989 1.1583284 -0.30677128 0.52388916 3.2578673 -515.78989 0 17700 -515.78989 -515.78989 -0.11381365 -0.20477073 0.90474718 -1.0414174 -515.78989 0 17800 -515.78989 -515.78989 -0.055572827 -0.33412848 -0.064860847 0.23227085 -515.78989 0 17900 -515.78989 -515.78989 -0.089696646 0.17885366 -0.46531764 0.017374034 -515.78989 0 18000 -515.78989 -515.78989 -0.0002503637 0.0041799199 -0.0039086959 -0.0010223151 -515.78989 0 18021 -515.78989 -515.78989 0.00017733099 -0.00031432355 -0.00035671487 0.0012030314 -515.78989 0 Loop time of 0.558339 on 1 procs for 433 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.789876081 -515.789888408 -515.789888408 Force two-norm initial, final = 0.0709295 2.31798e-06 Force max component initial, final = 0.0522919 9.50093e-07 Final line search alpha, max atom move = 1 9.50093e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48957 | 0.48957 | 0.48957 | 0.0 | 87.68 Neigh | 0.0037761 | 0.0037761 | 0.0037761 | 0.0 | 0.68 Comm | 0.015208 | 0.015208 | 0.015208 | 0.0 | 2.72 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.08 Other | | 0.04919 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24913 ave 24913 max 24913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24913 Ave neighs/atom = 214.767 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18021 -515.78026 -515.78026 28.602164 -26.698637 46.609963 65.895166 -515.78026 0 18100 -515.78027 -515.78027 1.0759755 1.2597217 -0.41554173 2.3837466 -515.78027 0 18200 -515.78027 -515.78027 -0.049802993 -0.23314509 0.014906913 0.0688292 -515.78027 0 18300 -515.78027 -515.78027 -0.016005955 -0.027911766 0.009635429 -0.029741527 -515.78027 0 18378 -515.78027 -515.78027 0.0031135502 0.0090014432 0.010350486 -0.010011279 -515.78027 0 Loop time of 0.467432 on 1 procs for 357 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.780256257 -515.780268195 -515.780268195 Force two-norm initial, final = 0.0686499 1.34554e-05 Force max component initial, final = 0.0520418 8.17453e-06 Final line search alpha, max atom move = 1 8.17453e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40938 | 0.40938 | 0.40938 | 0.0 | 87.58 Neigh | 0.0032387 | 0.0032387 | 0.0032387 | 0.0 | 0.69 Comm | 0.012731 | 0.012731 | 0.012731 | 0.0 | 2.72 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.09 Other | | 0.04159 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24929 ave 24929 max 24929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24929 Ave neighs/atom = 214.905 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18378 -515.77094 -515.77094 28.581012 -23.523341 43.902735 65.363642 -515.77094 0 18400 -515.77095 -515.77095 10.46564 21.023016 12.250122 -1.8762176 -515.77095 0 18500 -515.77095 -515.77095 -0.30075572 -0.20154046 -0.48857407 -0.21215263 -515.77095 0 18600 -515.77095 -515.77095 0.00015437609 0.0084418922 -8.2592162e-05 -0.0078961718 -515.77095 0 18700 -515.77095 -515.77095 0.00013110829 0.00024438991 0.00011786706 3.1067901e-05 -515.77095 0 18720 -515.77095 -515.77095 1.0923843e-06 -3.4808951e-05 6.6318514e-06 3.1454252e-05 -515.77095 0 Loop time of 0.438532 on 1 procs for 342 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 = -515.770941102 -515.770952582 -515.770952582 Force two-norm initial, final = 0.0663771 4.47747e-08 Force max component initial, final = 0.051623 2.74923e-08 Final line search alpha, max atom move = 1 2.74923e-08 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38304 | 0.38304 | 0.38304 | 0.0 | 87.35 Neigh | 0.0046899 | 0.0046899 | 0.0046899 | 0.0 | 1.07 Comm | 0.012037 | 0.012037 | 0.012037 | 0.0 | 2.74 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.09 Other | | 0.03829 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24929 ave 24929 max 24929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24929 Ave neighs/atom = 214.905 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 : 18720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18720 -515.76195 -515.76195 28.370896 -20.66605 41.121147 64.657592 -515.76195 0 18800 -515.76196 -515.76196 0.01894396 0.10234465 0.059100579 -0.10461335 -515.76196 0 18900 -515.76196 -515.76196 -0.0061546007 0.01868707 -0.0053704256 -0.031780446 -515.76196 0 19000 -515.76196 -515.76196 -0.00011339448 0.0017955959 -0.0035324516 0.0013966723 -515.76196 0 19100 -515.76196 -515.76196 -7.9511135e-07 -3.5880434e-05 -3.2705212e-05 6.6200312e-05 -515.76196 0 19178 -515.76196 -515.76196 1.9405013e-08 1.6286521e-08 1.6895351e-08 2.5033168e-08 -515.76196 0 Loop time of 0.589581 on 1 procs for 458 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 = -515.761952546 -515.761963512 -515.761963512 Force two-norm initial, final = 0.0641111 3.41889e-11 Force max component initial, final = 0.0510663 1.9771e-11 Final line search alpha, max atom move = 1 1.9771e-11 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51744 | 0.51744 | 0.51744 | 0.0 | 87.76 Neigh | 0.0035791 | 0.0035791 | 0.0035791 | 0.0 | 0.61 Comm | 0.015846 | 0.015846 | 0.015846 | 0.0 | 2.69 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.09 Other | | 0.05212 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24929 ave 24929 max 24929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24929 Ave neighs/atom = 214.905 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19178 -515.75331 -515.75331 27.992786 -18.079335 38.30234 63.755354 -515.75331 0 19200 -515.75332 -515.75332 1.273042 4.9481692 -9.6745786 8.5455354 -515.75332 0 19300 -515.75332 -515.75332 0.00245389 0.081544203 0.0026195582 -0.076802091 -515.75332 0 19400 -515.75332 -515.75332 0.008805787 0.0088812631 0.010984953 0.0065511451 -515.75332 0 19500 -515.75332 -515.75332 -0.00026943457 -0.0024332833 0.0025674285 -0.00094244894 -515.75332 0 19600 -515.75332 -515.75332 -8.3138668e-07 -9.1123337e-07 -6.1454111e-07 -9.6838555e-07 -515.75332 0 19636 -515.75332 -515.75332 -3.0867796e-09 4.4489239e-10 -4.7637361e-09 -4.941495e-09 -515.75332 0 Loop time of 0.557239 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.7533114 -515.753321802 -515.753321802 Force two-norm initial, final = 0.0618288 1.2497e-11 Force max component initial, final = 0.0503546 3.90283e-12 Final line search alpha, max atom move = 1 3.90283e-12 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49119 | 0.49119 | 0.49119 | 0.0 | 88.15 Neigh | 0.0023212 | 0.0023212 | 0.0023212 | 0.0 | 0.42 Comm | 0.015091 | 0.015091 | 0.015091 | 0.0 | 2.71 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.09 Other | | 0.04804 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24921 ave 24921 max 24921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24921 Ave neighs/atom = 214.836 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 : 19636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19636 -515.74504 -515.74504 27.454769 -15.752626 35.440611 62.676321 -515.74504 0 19700 -515.74505 -515.74505 -0.12833105 -3.9909455 0.47624947 3.1297028 -515.74505 0 19800 -515.74505 -515.74505 0.0046935543 -0.0047284902 0.006597757 0.012211396 -515.74505 0 19900 -515.74505 -515.74505 5.7233724e-05 -2.7053729e-05 3.3536218e-05 0.00016521868 -515.74505 0 19929 -515.74505 -515.74505 2.7791147e-05 2.1117194e-05 -3.2335136e-05 9.4591382e-05 -515.74505 0 Loop time of 0.3662 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 = -515.745037268 -515.745047061 -515.745047061 Force two-norm initial, final = 0.0595259 8.93859e-08 Force max component initial, final = 0.0495033 7.47104e-08 Final line search alpha, max atom move = 1 7.47104e-08 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32018 | 0.32018 | 0.32018 | 0.0 | 87.43 Neigh | 0.0041578 | 0.0041578 | 0.0041578 | 0.0 | 1.14 Comm | 0.0099521 | 0.0099521 | 0.0099521 | 0.0 | 2.72 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.09 Other | | 0.03151 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24921 ave 24921 max 24921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24921 Ave neighs/atom = 214.836 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19929 -515.73715 -515.73715 26.766568 -13.669505 32.540381 61.428828 -515.73715 0 20000 -515.73716 -515.73716 -0.49606672 -0.031478339 -2.4597124 1.0029905 -515.73716 0 20100 -515.73716 -515.73716 0.14589101 0.032036093 0.18636779 0.21926914 -515.73716 0 20189 -515.73716 -515.73716 -0.038987677 -0.075093567 0.040527242 -0.082396706 -515.73716 0 Loop time of 0.324595 on 1 procs for 260 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.737148491 -515.737157641 -515.737157641 Force two-norm initial, final = 0.057197 0.00010263 Force max component initial, final = 0.0485189 6.50799e-05 Final line search alpha, max atom move = 1 6.50799e-05 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2823 | 0.2823 | 0.2823 | 0.0 | 86.97 Neigh | 0.0052912 | 0.0052912 | 0.0052912 | 0.0 | 1.63 Comm | 0.0090439 | 0.0090439 | 0.0090439 | 0.0 | 2.79 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.08 Other | | 0.02766 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24921 ave 24921 max 24921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24921 Ave neighs/atom = 214.836 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 : 20189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20189 -515.72966 -515.72966 25.901116 -11.884495 29.646402 59.941441 -515.72966 0 20200 -515.72967 -515.72967 13.316779 8.0536947 26.07556 5.8210829 -515.72967 0 20300 -515.72967 -515.72967 -0.48444312 -0.65444938 -0.19891903 -0.59996094 -515.72967 0 20400 -515.72967 -515.72967 -0.0055230939 -0.011251446 -0.0018677501 -0.0034500851 -515.72967 0 20500 -515.72967 -515.72967 -9.2256929e-05 -0.00025661123 -4.8002278e-05 2.7842724e-05 -515.72967 0 20600 -515.72967 -515.72967 8.3432573e-07 1.571494e-06 -5.1712922e-08 9.8319614e-07 -515.72967 0 20639 -515.72967 -515.72967 -1.077302e-08 7.5633031e-09 -1.6824019e-08 -2.3058344e-08 -515.72967 0 Loop time of 0.559714 on 1 procs for 450 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.729662055 -515.729670585 -515.729670585 Force two-norm initial, final = 0.0548107 2.95766e-11 Force max component initial, final = 0.0473449 1.82126e-11 Final line search alpha, max atom move = 1 1.82126e-11 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49293 | 0.49293 | 0.49293 | 0.0 | 88.07 Neigh | 0.0027308 | 0.0027308 | 0.0027308 | 0.0 | 0.49 Comm | 0.015239 | 0.015239 | 0.015239 | 0.0 | 2.72 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.09 Other | | 0.04819 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24921 ave 24921 max 24921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24921 Ave neighs/atom = 214.836 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20639 -515.72259 -515.72259 24.986573 -10.154614 26.642716 58.471617 -515.72259 0 20700 -515.7226 -515.7226 3.0600515 5.5307496 2.6219642 1.0274408 -515.7226 0 20800 -515.7226 -515.7226 0.22370965 0.95439363 0.15379678 -0.43706145 -515.7226 0 20900 -515.7226 -515.7226 0.050506021 0.085016757 0.12122736 -0.05472605 -515.7226 0 21000 -515.7226 -515.7226 0.2991116 0.358568 0.24614998 0.29261682 -515.7226 0 21042 -515.7226 -515.7226 -0.019054494 -0.036919508 0.02227244 -0.042516416 -515.7226 0 Loop time of 0.530813 on 1 procs for 403 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.722593775 -515.722601573 -515.722601573 Force two-norm initial, final = 0.0524589 4.79488e-05 Force max component initial, final = 0.0461847 3.35822e-05 Final line search alpha, max atom move = 1 3.35822e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46631 | 0.46631 | 0.46631 | 0.0 | 87.85 Neigh | 0.0025671 | 0.0025671 | 0.0025671 | 0.0 | 0.48 Comm | 0.01433 | 0.01433 | 0.01433 | 0.0 | 2.70 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.09 Other | | 0.04706 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24929 ave 24929 max 24929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24929 Ave neighs/atom = 214.905 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21042 -515.71596 -515.71596 23.899125 -8.7222574 23.67678 56.742853 -515.71596 0 21100 -515.71596 -515.71596 -1.0123309 -2.1838831 -3.5072298 2.6541202 -515.71596 0 21200 -515.71596 -515.71596 0.038324573 0.065105121 0.014201018 0.03566758 -515.71596 0 21300 -515.71596 -515.71596 -0.00037200063 -0.0012048624 0.00055292141 -0.00046406093 -515.71596 0 21400 -515.71596 -515.71596 -5.9738919e-07 -3.9486159e-06 8.5398805e-06 -6.3834322e-06 -515.71596 0 21441 -515.71596 -515.71596 -3.7020109e-07 2.4934286e-07 6.1162425e-07 -1.9715704e-06 -515.71596 0 Loop time of 0.529883 on 1 procs for 399 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.715957788 -515.715964895 -515.715964895 Force two-norm initial, final = 0.0500382 1.71963e-09 Force max component initial, final = 0.04482 1.5573e-09 Final line search alpha, max atom move = 1 1.5573e-09 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46567 | 0.46567 | 0.46567 | 0.0 | 87.88 Neigh | 0.0023136 | 0.0023136 | 0.0023136 | 0.0 | 0.44 Comm | 0.014362 | 0.014362 | 0.014362 | 0.0 | 2.71 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.09 Other | | 0.04699 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24920 ave 24920 max 24920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24920 Ave neighs/atom = 214.828 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21441 -515.70977 -515.70977 22.743497 -7.3870054 20.645341 54.972156 -515.70977 0 21500 -515.70977 -515.70977 -0.26268266 -0.62849037 0.53694995 -0.69650756 -515.70977 0 21600 -515.70977 -515.70977 0.064363064 -0.0056684044 0.12141576 0.077341834 -515.70977 0 21700 -515.70977 -515.70977 0.00039021808 0.0011146682 -0.00058119634 0.00063718241 -515.70977 0 21800 -515.70977 -515.70977 6.2499754e-07 -3.3792816e-06 5.3986529e-06 -1.4437868e-07 -515.70977 0 21877 -515.70977 -515.70977 -8.2007378e-08 -1.2912309e-07 3.3557699e-07 -4.5247604e-07 -515.70977 0 Loop time of 0.530153 on 1 procs for 436 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.709767002 -515.70977342 -515.70977342 Force two-norm initial, final = 0.0476417 4.58107e-10 Force max component initial, final = 0.0434221 3.57406e-10 Final line search alpha, max atom move = 1 3.57406e-10 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46658 | 0.46658 | 0.46658 | 0.0 | 88.01 Neigh | 0.0027392 | 0.0027392 | 0.0027392 | 0.0 | 0.52 Comm | 0.014464 | 0.014464 | 0.014464 | 0.0 | 2.73 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.09 Other | | 0.04579 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24904 ave 24904 max 24904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24904 Ave neighs/atom = 214.69 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 : 21877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21877 -515.70403 -515.70403 21.477744 -6.2367846 17.61986 53.050158 -515.70403 0 21900 -515.70404 -515.70404 -0.64820544 -3.0144678 -3.3378251 4.4076766 -515.70404 0 22000 -515.70404 -515.70404 -0.29512105 -2.2961659 1.2604928 0.15031001 -515.70404 0 22100 -515.70404 -515.70404 0.67043943 1.1819705 0.59704186 0.23230599 -515.70404 0 22200 -515.70404 -515.70404 -0.25275846 -0.2555876 -0.59027653 0.087588757 -515.70404 0 22300 -515.70404 -515.70404 0.0081632119 0.0072636864 0.010266844 0.0069591057 -515.70404 0 22400 -515.70404 -515.70404 1.9439126e-05 3.903584e-05 1.773044e-05 1.5510984e-06 -515.70404 0 22478 -515.70404 -515.70404 3.0407322e-09 2.3267134e-08 -1.5959303e-08 1.8143648e-09 -515.70404 0 Loop time of 0.768119 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704032827 -515.70403857 -515.70403857 Force two-norm initial, final = 0.0452267 8.1284e-11 Force max component initial, final = 0.0419045 1.83791e-11 Final line search alpha, max atom move = 1 1.83791e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67378 | 0.67378 | 0.67378 | 0.0 | 87.72 Neigh | 0.005657 | 0.005657 | 0.005657 | 0.0 | 0.74 Comm | 0.020863 | 0.020863 | 0.020863 | 0.0 | 2.72 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.09 Other | | 0.06702 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776 ave 4776 max 4776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24904 ave 24904 max 24904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24904 Ave neighs/atom = 214.69 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 : 22478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22478 -515.69877 -515.69877 20.129875 -5.2182676 14.581789 51.026103 -515.69877 0 22500 -515.69877 -515.69877 1.8880053 2.5655471 2.3018932 0.79657559 -515.69877 0 22600 -515.69877 -515.69877 -0.076180243 -0.16596078 0.1922096 -0.25478955 -515.69877 0 22677 -515.69877 -515.69877 0.00057604579 0.00099733336 0.0015726317 -0.0008418277 -515.69877 0 Loop time of 0.254915 on 1 procs for 199 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 = -515.698765213 -515.6987703 -515.6987703 Force two-norm initial, final = 0.0428231 3.4705e-06 Force max component initial, final = 0.0403063 1.24226e-06 Final line search alpha, max atom move = 1 1.24226e-06 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22074 | 0.22074 | 0.22074 | 0.0 | 86.59 Neigh | 0.0051608 | 0.0051608 | 0.0051608 | 0.0 | 2.02 Comm | 0.0069523 | 0.0069523 | 0.0069523 | 0.0 | 2.73 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.02 Modify | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.09 Other | | 0.02179 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776 ave 4776 max 4776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24904 ave 24904 max 24904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24904 Ave neighs/atom = 214.69 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 : 22677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22677 -515.69397 -515.69397 18.712821 -4.3120764 11.537191 48.913349 -515.69397 0 22700 -515.69398 -515.69398 4.8388068 2.9853524 3.5028436 8.0282246 -515.69398 0 22800 -515.69398 -515.69398 1.1433776 -0.21931026 2.5700438 1.0793992 -515.69398 0 22900 -515.69398 -515.69398 0.42626349 0.26403824 0.24433417 0.77041806 -515.69398 0 23000 -515.69398 -515.69398 0.44555563 0.77030825 0.14827048 0.41808815 -515.69398 0 23100 -515.69398 -515.69398 -0.0019879072 -0.0014267148 0.00064824439 -0.0051852513 -515.69398 0 23200 -515.69398 -515.69398 2.4227452e-05 -9.6634063e-06 1.4420566e-05 6.7925195e-05 -515.69398 0 23230 -515.69398 -515.69398 -2.3124875e-06 -6.7146462e-06 6.3745854e-06 -6.5974017e-06 -515.69398 0 Loop time of 0.703748 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 = -515.693972631 -515.693977091 -515.693977091 Force two-norm initial, final = 0.0404499 1.66812e-08 Force max component initial, final = 0.0386379 5.30415e-09 Final line search alpha, max atom move = 1 5.30415e-09 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6197 | 0.6197 | 0.6197 | 0.0 | 88.06 Neigh | 0.002903 | 0.002903 | 0.002903 | 0.0 | 0.41 Comm | 0.019004 | 0.019004 | 0.019004 | 0.0 | 2.70 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.09 Other | | 0.06135 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24904 ave 24904 max 24904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24904 Ave neighs/atom = 214.69 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 : 23230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23230 -515.68966 -515.68966 17.220382 -3.5167055 8.4807911 46.697062 -515.68966 0 23300 -515.68967 -515.68967 0.082175594 0.10215604 0.098273817 0.046096925 -515.68967 0 23400 -515.68967 -515.68967 -0.0089615949 -0.012887087 -9.1057554e-05 -0.013906641 -515.68967 0 23500 -515.68967 -515.68967 5.5745247e-06 -6.4294375e-07 3.259807e-06 1.4106711e-05 -515.68967 0 23600 -515.68967 -515.68967 3.5864908e-07 3.9445281e-07 4.7266482e-07 2.0882961e-07 -515.68967 0 23700 -515.68967 -515.68967 -1.3572189e-09 1.0629327e-09 5.786088e-10 -5.7131982e-09 -515.68967 0 23701 -515.68967 -515.68967 1.0684792e-08 5.5410354e-09 1.1184543e-09 2.5394887e-08 -515.68967 0 Loop time of 0.618659 on 1 procs for 471 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.689662079 -515.689665948 -515.689665948 Force two-norm initial, final = 0.0381076 2.24651e-11 Force max component initial, final = 0.0368877 2.00602e-11 Final line search alpha, max atom move = 1 2.00602e-11 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54257 | 0.54257 | 0.54257 | 0.0 | 87.70 Neigh | 0.0038619 | 0.0038619 | 0.0038619 | 0.0 | 0.62 Comm | 0.016772 | 0.016772 | 0.016772 | 0.0 | 2.71 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.09 Other | | 0.05481 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24904 ave 24904 max 24904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24904 Ave neighs/atom = 214.69 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 : 23701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23701 -515.68584 -515.68584 15.649383 -2.825714 5.4197447 44.354119 -515.68584 0 23800 -515.68584 -515.68584 -0.040485569 -0.079376024 -0.28324383 0.24116315 -515.68584 0 23900 -515.68584 -515.68584 -0.0016186217 -0.0093843407 0.0070495188 -0.0025210432 -515.68584 0 23916 -515.68584 -515.68584 -0.00014686531 -0.00019883525 -0.00026761257 2.585188e-05 -515.68584 0 Loop time of 0.274266 on 1 procs for 215 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.685839157 -515.68584247 -515.68584247 Force two-norm initial, final = 0.0357952 1.30266e-06 Force max component initial, final = 0.0350373 2.9323e-07 Final line search alpha, max atom move = 1 2.9323e-07 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24023 | 0.24023 | 0.24023 | 0.0 | 87.59 Neigh | 0.0018828 | 0.0018828 | 0.0018828 | 0.0 | 0.69 Comm | 0.0080557 | 0.0080557 | 0.0080557 | 0.0 | 2.94 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.09 Other | | 0.02378 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24904 ave 24904 max 24904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24904 Ave neighs/atom = 214.69 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 : 23916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23916 -515.68251 -515.68251 14.012028 -2.2179561 2.3542157 41.899824 -515.68251 0 24000 -515.68251 -515.68251 -0.41942532 -2.3023423 -0.0082462078 1.0523126 -515.68251 0 24100 -515.68251 -515.68251 -0.17039721 0.04439432 -0.058016738 -0.49756921 -515.68251 0 24200 -515.68251 -515.68251 0.049044471 0.035119279 0.097101081 0.014913052 -515.68251 0 24300 -515.68251 -515.68251 -0.0024889445 -0.00027437245 -0.0042858767 -0.0029065844 -515.68251 0 24400 -515.68251 -515.68251 -3.3179233e-08 -1.3672534e-07 1.7900912e-07 -1.4182148e-07 -515.68251 0 24500 -515.68251 -515.68251 -1.334853e-09 -2.6961428e-09 -1.3051722e-09 -3.2439795e-12 -515.68251 0 24515 -515.68251 -515.68251 -2.6327475e-09 2.8823408e-09 -5.482036e-09 -5.2985472e-09 -515.68251 0 Loop time of 0.739927 on 1 procs for 599 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.68250807 -515.682510874 -515.682510874 Force two-norm initial, final = 0.0335453 7.00111e-12 Force max component initial, final = 0.0330989 4.33062e-12 Final line search alpha, max atom move = 1 4.33062e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65197 | 0.65197 | 0.65197 | 0.0 | 88.11 Neigh | 0.0040069 | 0.0040069 | 0.0040069 | 0.0 | 0.54 Comm | 0.019834 | 0.019834 | 0.019834 | 0.0 | 2.68 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.09 Other | | 0.0633 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776 ave 4776 max 4776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24904 ave 24904 max 24904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24904 Ave neighs/atom = 214.69 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 : 24515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24515 -515.67967 -515.67967 12.320783 -1.6736427 -0.71051472 39.346505 -515.67967 0 24600 -515.67967 -515.67967 0.22711543 0.61791444 0.59315782 -0.52972596 -515.67967 0 24700 -515.67967 -515.67967 0.0038968146 0.014910021 0.0088781598 -0.012097737 -515.67967 0 24785 -515.67967 -515.67967 -0.0011645708 -0.0040013997 -0.008372665 0.0088803525 -515.67967 0 Loop time of 0.345453 on 1 procs for 270 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.679671651 -515.679673996 -515.679673996 Force two-norm initial, final = 0.0313956 1.15547e-05 Force max component initial, final = 0.0310822 7.0151e-06 Final line search alpha, max atom move = 1 7.0151e-06 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30473 | 0.30473 | 0.30473 | 0.0 | 88.21 Neigh | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.29 Comm | 0.0092604 | 0.0092604 | 0.0092604 | 0.0 | 2.68 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.09 Other | | 0.03012 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776 ave 4776 max 4776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24904 ave 24904 max 24904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24904 Ave neighs/atom = 214.69 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 : 24785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24785 -515.67733 -515.67733 10.586987 -1.1763488 -3.7804562 36.717767 -515.67733 0 24800 -515.67733 -515.67733 -1.2181225 1.3240414 -0.80162314 -4.1767858 -515.67733 0 24900 -515.67733 -515.67733 0.077710615 0.13315325 0.043340357 0.056638241 -515.67733 0 25000 -515.67733 -515.67733 -0.0023266037 0.0018074209 -0.0030417789 -0.0057454532 -515.67733 0 25100 -515.67733 -515.67733 0.00032075355 0.0012111786 0.00021446422 -0.00046338212 -515.67733 0 25200 -515.67733 -515.67733 -5.9788882e-09 -9.6395913e-08 -8.7522934e-08 1.6598218e-07 -515.67733 0 25206 -515.67733 -515.67733 -4.4919075e-08 -5.9101006e-08 -4.3737461e-08 -3.1918758e-08 -515.67733 0 Loop time of 0.534921 on 1 procs for 421 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.677331358 -515.6773333 -515.6773333 Force two-norm initial, final = 0.0294017 1.53188e-10 Force max component initial, final = 0.0290059 4.66883e-11 Final line search alpha, max atom move = 1 4.66883e-11 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47199 | 0.47199 | 0.47199 | 0.0 | 88.23 Neigh | 0.0014358 | 0.0014358 | 0.0014358 | 0.0 | 0.27 Comm | 0.014368 | 0.014368 | 0.014368 | 0.0 | 2.69 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.09 Other | | 0.04655 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24904 ave 24904 max 24904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24904 Ave neighs/atom = 214.69 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 : 25206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25206 -515.67549 -515.67549 8.831706 -0.68802153 -6.8261415 34.009281 -515.67549 0 25300 -515.67549 -515.67549 0.05032805 0.0019320879 -0.18160575 0.33065781 -515.67549 0 25400 -515.67549 -515.67549 -0.10660147 -0.083317734 -0.099125775 -0.1373609 -515.67549 0 25500 -515.67549 -515.67549 0.0019244629 0.0020902328 0.0015427933 0.0021403626 -515.67549 0 25600 -515.67549 -515.67549 2.1426267e-05 2.3618299e-05 2.1437141e-05 1.9223361e-05 -515.67549 0 25700 -515.67549 -515.67549 2.0834843e-08 5.1684287e-08 -7.024565e-09 1.7844807e-08 -515.67549 0 25753 -515.67549 -515.67549 3.0671637e-08 1.1711619e-08 5.7750189e-08 2.2553104e-08 -515.67549 0 Loop time of 0.677481 on 1 procs for 547 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.675487272 -515.675488882 -515.675488882 Force two-norm initial, final = 0.0276031 5.02899e-11 Force max component initial, final = 0.0268665 4.56218e-11 Final line search alpha, max atom move = 1 4.56218e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5978 | 0.5978 | 0.5978 | 0.0 | 88.24 Neigh | 0.0014551 | 0.0014551 | 0.0014551 | 0.0 | 0.21 Comm | 0.018298 | 0.018298 | 0.018298 | 0.0 | 2.70 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.09 Other | | 0.05922 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25753 -515.67414 -515.67414 7.0596223 -0.20443287 -9.8697238 31.253024 -515.67414 0 25800 -515.67414 -515.67414 -2.9832478 -3.6412907 -3.2953439 -2.0131087 -515.67414 0 25900 -515.67414 -515.67414 0.042717797 0.028013258 0.013138264 0.08700187 -515.67414 0 26000 -515.67414 -515.67414 0.0075640143 -0.00060804582 -0.0048874246 0.028187513 -515.67414 0 26100 -515.67414 -515.67414 0.012409175 0.01983006 0.018005315 -0.00060785138 -515.67414 0 26200 -515.67414 -515.67414 6.0313996e-05 5.6802636e-05 6.4716831e-05 5.9422522e-05 -515.67414 0 26300 -515.67414 -515.67414 -1.757195e-06 -2.5587729e-06 -1.0187104e-06 -1.6941016e-06 -515.67414 0 26375 -515.67414 -515.67414 -1.6861693e-09 1.5687517e-09 -1.9752447e-09 -4.6520149e-09 -515.67414 0 Loop time of 0.77799 on 1 procs for 622 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.674138143 -515.674139485 -515.674139485 Force two-norm initial, final = 0.0260791 7.78498e-12 Force max component initial, final = 0.0246893 3.67497e-12 Final line search alpha, max atom move = 1 3.67497e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68749 | 0.68749 | 0.68749 | 0.0 | 88.37 Neigh | 0.0013998 | 0.0013998 | 0.0013998 | 0.0 | 0.18 Comm | 0.020894 | 0.020894 | 0.020894 | 0.0 | 2.69 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.09 Other | | 0.06738 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26375 -515.67328 -515.67328 5.2704355 0.28679093 -12.903022 28.427537 -515.67328 0 26400 -515.67328 -515.67328 0.31162154 4.604471 -1.7092261 -1.9603803 -515.67328 0 26500 -515.67328 -515.67328 0.0052488143 -0.0077546652 0.030474541 -0.0069734329 -515.67328 0 26600 -515.67328 -515.67328 -4.0000338e-07 0.00039626542 0.00022146848 -0.00061893392 -515.67328 0 26700 -515.67328 -515.67328 5.0153384e-05 -8.1118082e-05 0.00035385284 -0.0001222746 -515.67328 0 26789 -515.67328 -515.67328 -1.7909691e-06 -1.8899585e-06 -1.7076246e-06 -1.7753243e-06 -515.67328 0 Loop time of 0.517535 on 1 procs for 414 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.67328139 -515.673282531 -515.673282531 Force two-norm initial, final = 0.0248713 2.47026e-09 Force max component initial, final = 0.0224573 1.49304e-09 Final line search alpha, max atom move = 1 1.49304e-09 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45686 | 0.45686 | 0.45686 | 0.0 | 88.28 Neigh | 0.0014033 | 0.0014033 | 0.0014033 | 0.0 | 0.27 Comm | 0.013991 | 0.013991 | 0.013991 | 0.0 | 2.70 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.08 Other | | 0.04474 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26789 -515.67291 -515.67291 3.4622776 0.7953004 -15.924438 25.51597 -515.67291 0 26800 -515.67291 -515.67291 -0.36280496 -0.59227807 -0.060169293 -0.43596752 -515.67291 0 26900 -515.67291 -515.67291 0.027251723 0.050772814 -0.044442747 0.075425102 -515.67291 0 27000 -515.67291 -515.67291 -0.00033769093 -0.013847386 -0.013195828 0.026030141 -515.67291 0 27100 -515.67291 -515.67291 3.3445811e-05 -9.6357299e-05 5.0222175e-05 0.00014647256 -515.67291 0 27200 -515.67291 -515.67291 -3.4297312e-07 -6.5663145e-06 5.8927721e-06 -3.5537705e-07 -515.67291 0 27297 -515.67291 -515.67291 -1.6446526e-08 1.9207287e-08 -2.2245289e-08 -4.6301574e-08 -515.67291 0 Loop time of 0.637807 on 1 procs for 508 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 = -515.672913211 -515.672914219 -515.672914219 Force two-norm initial, final = 0.0240282 4.44058e-11 Force max component initial, final = 0.0201573 3.65774e-11 Final line search alpha, max atom move = 1 3.65774e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56301 | 0.56301 | 0.56301 | 0.0 | 88.27 Neigh | 0.0014529 | 0.0014529 | 0.0014529 | 0.0 | 0.23 Comm | 0.017173 | 0.017173 | 0.017173 | 0.0 | 2.69 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.08 Other | | 0.05551 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27297 -515.67303 -515.67303 1.6480818 1.3414624 -18.931415 22.534198 -515.67303 0 27300 -515.67303 -515.67303 -3.1957424 -13.032807 1.7907201 1.6548601 -515.67303 0 27400 -515.67303 -515.67303 -0.0025354978 0.0069810395 -0.005844314 -0.008743219 -515.67303 0 27500 -515.67303 -515.67303 -0.0045713899 -0.0048739093 -0.0064411347 -0.0023991255 -515.67303 0 27600 -515.67303 -515.67303 -0.00012625342 3.7866818e-05 -0.0011507559 0.00073412882 -515.67303 0 27683 -515.67303 -515.67303 -1.4138961e-05 0.00011310229 0.00014312546 -0.00029864464 -515.67303 0 Loop time of 0.45976 on 1 procs for 386 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.673028616 -515.673029559 -515.673029559 Force two-norm initial, final = 0.0236147 9.6234e-07 Force max component initial, final = 0.0178018 2.35924e-07 Final line search alpha, max atom move = 1 2.35924e-07 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40737 | 0.40737 | 0.40737 | 0.0 | 88.61 Neigh | 0.00139 | 0.00139 | 0.00139 | 0.0 | 0.30 Comm | 0.012073 | 0.012073 | 0.012073 | 0.0 | 2.63 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.08 Other | | 0.03846 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27683 -515.67362 -515.67362 -0.15524118 1.9539053 -21.920295 19.500666 -515.67362 0 27700 -515.67362 -515.67362 0.44857906 0.4363316 1.3146291 -0.40522353 -515.67362 0 27800 -515.67362 -515.67362 0.11462964 -0.066166402 -0.079789766 0.48984508 -515.67362 0 27900 -515.67362 -515.67362 0.012315318 -0.0033120389 0.0024562673 0.037801727 -515.67362 0 28000 -515.67362 -515.67362 5.8607915e-05 -7.4224739e-06 0.00010195842 8.1287802e-05 -515.67362 0 28100 -515.67362 -515.67362 5.0897929e-08 2.8194139e-08 4.5984145e-08 7.8515504e-08 -515.67362 0 28184 -515.67362 -515.67362 -7.1151664e-09 -1.5967136e-08 -2.1043106e-08 1.5664743e-08 -515.67362 0 Loop time of 0.625404 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.673621443 -515.673622391 -515.673622391 Force two-norm initial, final = 0.0236756 3.65697e-11 Force max component initial, final = 0.0173168 1.6624e-11 Final line search alpha, max atom move = 1 1.6624e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55319 | 0.55319 | 0.55319 | 0.0 | 88.45 Neigh | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.15 Comm | 0.016806 | 0.016806 | 0.016806 | 0.0 | 2.69 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.09 Other | | 0.0538 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28184 -515.67468 -515.67468 -1.9297948 2.657744 -24.886818 16.43969 -515.67468 0 28200 -515.67469 -515.67469 -3.8823223 -3.9924268 -6.8413449 -0.81319506 -515.67469 0 28300 -515.67469 -515.67469 -0.20801234 -0.2685998 -0.19952506 -0.15591216 -515.67469 0 28400 -515.67469 -515.67469 -0.0020586996 -0.0025998284 -0.0017058389 -0.0018704316 -515.67469 0 28478 -515.67469 -515.67469 5.4608335e-05 0.00014211809 -9.6406296e-05 0.00011811321 -515.67469 0 Loop time of 0.379621 on 1 procs for 294 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.674684385 -515.674685407 -515.674685407 Force two-norm initial, final = 0.0242255 2.83524e-07 Force max component initial, final = 0.0196604 1.12272e-07 Final line search alpha, max atom move = 1 1.12272e-07 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33566 | 0.33566 | 0.33566 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0101 | 0.0101 | 0.0101 | 0.0 | 2.66 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.02 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.08 Other | | 0.03347 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 28478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28478 -515.67621 -515.67621 -3.66077 3.4772081 -27.826198 13.36668 -515.67621 0 28500 -515.67621 -515.67621 -0.8666308 -0.89860899 -0.91789603 -0.78338739 -515.67621 0 28600 -515.67621 -515.67621 -0.056396109 -0.1492247 -0.32080371 0.30084008 -515.67621 0 28609 -515.67621 -515.67621 -0.11412976 -0.11427004 -0.07629988 -0.15181936 -515.67621 0 Loop time of 0.176268 on 1 procs for 131 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.67620901 -515.676210173 -515.676210173 Force two-norm initial, final = 0.02524 0.000171426 Force max component initial, final = 0.0219824 0.000119935 Final line search alpha, max atom move = 1 0.000119935 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15545 | 0.15545 | 0.15545 | 0.0 | 88.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049782 | 0.0049782 | 0.0049782 | 0.0 | 2.82 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.03 Modify | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.08 Other | | 0.01566 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 28609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28609 -515.67819 -515.67819 -5.4487122 4.3234873 -30.813309 10.143685 -515.67819 0 28700 -515.67819 -515.67819 -0.0036880494 -0.00029947738 -0.024197088 0.013432417 -515.67819 0 28800 -515.67819 -515.67819 0.002678728 -0.00057476064 0.0052137471 0.0033971975 -515.67819 0 28900 -515.67819 -515.67819 0.00013983534 3.8890843e-05 -0.00031658808 0.00069720325 -515.67819 0 29000 -515.67819 -515.67819 4.3194494e-07 -4.4657753e-07 2.8556171e-07 1.4568506e-06 -515.67819 0 29100 -515.67819 -515.67819 7.2960215e-09 -2.0792935e-08 3.7492487e-08 5.1885125e-09 -515.67819 0 29114 -515.67819 -515.67819 -3.2534256e-09 9.55886e-09 -1.9002258e-09 -1.7418911e-08 -515.67819 0 Loop time of 0.634461 on 1 procs for 505 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.678185783 -515.678187154 -515.678187154 Force two-norm initial, final = 0.0266788 1.92179e-11 Force max component initial, final = 0.0243422 1.37606e-11 Final line search alpha, max atom move = 1 1.37606e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56162 | 0.56162 | 0.56162 | 0.0 | 88.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016926 | 0.016926 | 0.016926 | 0.0 | 2.67 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.09 Other | | 0.05522 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4774 ave 4774 max 4774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24920 ave 24920 max 24920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24920 Ave neighs/atom = 214.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29114 -515.6806 -515.6806 -6.9326245 5.5671119 -33.614812 7.2498267 -515.6806 0 29200 -515.68061 -515.68061 -0.010557235 0.030783689 -0.03131541 -0.031139985 -515.68061 0 29300 -515.68061 -515.68061 -3.9586621e-05 -0.0001736091 -5.3319741e-05 0.00010816898 -515.68061 0 29400 -515.68061 -515.68061 -4.4437926e-07 8.4936724e-06 -5.4229789e-06 -4.4038313e-06 -515.68061 0 29500 -515.68061 -515.68061 6.8776297e-09 -4.138735e-08 -1.028618e-08 7.230642e-08 -515.68061 0 29512 -515.68061 -515.68061 -6.9407577e-11 -1.7794794e-08 -1.3143106e-08 3.0729678e-08 -515.68061 0 Loop time of 0.526704 on 1 procs for 398 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.680604109 -515.680605739 -515.680605739 Force two-norm initial, final = 0.0284635 4.43587e-11 Force max component initial, final = 0.0265552 2.42758e-11 Final line search alpha, max atom move = 1 2.42758e-11 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4654 | 0.4654 | 0.4654 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014237 | 0.014237 | 0.014237 | 0.0 | 2.70 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.09 Other | | 0.04652 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24920 ave 24920 max 24920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24920 Ave neighs/atom = 214.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29512 -515.68345 -515.68345 -8.4420248 6.887046 -36.456356 4.2432354 -515.68345 0 29600 -515.68345 -515.68345 -0.16274848 -0.24195041 -0.17930167 -0.066993367 -515.68345 0 29685 -515.68345 -515.68345 0.00098915788 0.0010033721 0.00087205578 0.0010920457 -515.68345 0 Loop time of 0.225623 on 1 procs for 173 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.683452329 -515.683454276 -515.683454276 Force two-norm initial, final = 0.0305505 1.5211e-06 Force max component initial, final = 0.0287999 8.6269e-07 Final line search alpha, max atom move = 1 8.6269e-07 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19957 | 0.19957 | 0.19957 | 0.0 | 88.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060129 | 0.0060129 | 0.0060129 | 0.0 | 2.67 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.09 Other | | 0.01982 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24920 ave 24920 max 24920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24920 Ave neighs/atom = 214.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29685 -515.68672 -515.68672 -9.8424222 8.427825 -39.254332 1.2992403 -515.68672 0 29700 -515.68672 -515.68672 -0.81706282 -1.4366934 -0.25791142 -0.75658361 -515.68672 0 29800 -515.68672 -515.68672 0.0026063283 0.032522786 -0.032309554 0.0076057524 -515.68672 0 29844 -515.68672 -515.68672 0.0013793566 0.018514783 0.030208068 -0.044584781 -515.68672 0 Loop time of 0.207833 on 1 procs for 159 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.686717793 -515.686720101 -515.686720101 Force two-norm initial, final = 0.0328752 4.54089e-05 Force max component initial, final = 0.0310101 3.52207e-05 Final line search alpha, max atom move = 1 3.52207e-05 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18387 | 0.18387 | 0.18387 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055504 | 0.0055504 | 0.0055504 | 0.0 | 2.67 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.08 Other | | 0.01821 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24920 ave 24920 max 24920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24920 Ave neighs/atom = 214.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29844 -515.69039 -515.69039 -11.119253 10.229139 -41.977357 -1.6095411 -515.69039 0 29900 -515.69039 -515.69039 -0.83087943 -0.53042712 -1.2291414 -0.73306983 -515.69039 0 30000 -515.69039 -515.69039 0.00056771216 -0.0086398121 0.0010239198 0.0093190287 -515.69039 0 30100 -515.69039 -515.69039 7.2936577e-06 3.6846991e-06 -1.5192406e-05 3.338868e-05 -515.69039 0 30200 -515.69039 -515.69039 -6.763576e-09 4.417587e-07 -9.0795786e-07 4.4590844e-07 -515.69039 0 30241 -515.69039 -515.69039 -1.1874544e-07 1.0141717e-06 -1.8341298e-06 4.637218e-07 -515.69039 0 Loop time of 0.507103 on 1 procs for 397 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.690386875 -515.690389582 -515.690389582 Force two-norm initial, final = 0.0353746 1.70434e-09 Force max component initial, final = 0.033161 1.44892e-09 Final line search alpha, max atom move = 1 1.44892e-09 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44907 | 0.44907 | 0.44907 | 0.0 | 88.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013574 | 0.013574 | 0.013574 | 0.0 | 2.68 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.09 Other | | 0.04393 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24928 ave 24928 max 24928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24928 Ave neighs/atom = 214.897 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 : 30241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30241 -515.69445 -515.69445 -12.262599 12.262873 -44.712409 -4.3382626 -515.69445 0 30300 -515.69445 -515.69445 -0.0089560518 -0.24835205 0.30301168 -0.081527788 -515.69445 0 30400 -515.69445 -515.69445 0.0007700259 -0.0038458767 0.0058086084 0.00034734598 -515.69445 0 30500 -515.69445 -515.69445 0.00021876972 8.7817591e-05 0.00029173462 0.00027675694 -515.69445 0 30600 -515.69445 -515.69445 -3.5792576e-07 -5.584095e-05 3.4017617e-05 2.0749556e-05 -515.69445 0 30700 -515.69445 -515.69445 -3.2498669e-08 9.4041652e-08 -6.1885181e-08 -1.2965248e-07 -515.69445 0 30740 -515.69445 -515.69445 -5.3827385e-09 -1.1538577e-08 -2.8060714e-08 2.3451076e-08 -515.69445 0 Loop time of 0.643593 on 1 procs for 499 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.694445019 -515.694448156 -515.694448156 Force two-norm initial, final = 0.0380669 3.29626e-11 Force max component initial, final = 0.0353213 2.21672e-11 Final line search alpha, max atom move = 1 2.21672e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56875 | 0.56875 | 0.56875 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01774 | 0.01774 | 0.01774 | 0.0 | 2.76 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.09 Other | | 0.0564 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24928 ave 24928 max 24928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24928 Ave neighs/atom = 214.897 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 : 30740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30740 -515.69888 -515.69888 -13.249916 14.612647 -47.362559 -6.9998361 -515.69888 0 30800 -515.69888 -515.69888 -0.21297228 0.036354513 -0.055979428 -0.61929192 -515.69888 0 30900 -515.69888 -515.69888 -0.19820936 -0.080391572 -0.18101321 -0.3332233 -515.69888 0 31000 -515.69888 -515.69888 -0.015667574 -0.029035716 -0.00034945462 -0.017617551 -515.69888 0 31083 -515.69888 -515.69888 0.0047729743 7.0375862e-05 0.0028217886 0.011426758 -515.69888 0 Loop time of 0.431647 on 1 procs for 343 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.69887679 -515.698880376 -515.698880376 Force two-norm initial, final = 0.0408725 1.34229e-05 Force max component initial, final = 0.0374146 9.02662e-06 Final line search alpha, max atom move = 1 9.02662e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38198 | 0.38198 | 0.38198 | 0.0 | 88.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011481 | 0.011481 | 0.011481 | 0.0 | 2.66 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.08 Other | | 0.03773 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24928 ave 24928 max 24928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24928 Ave neighs/atom = 214.897 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 : 31083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31083 -515.70367 -515.70367 -14.064582 17.281118 -49.952591 -9.5222736 -515.70367 0 31100 -515.70367 -515.70367 0.24858349 1.038292 -0.75519351 0.46265196 -515.70367 0 31200 -515.70367 -515.70367 0.0099573103 0.026855983 0.016243104 -0.013227156 -515.70367 0 31300 -515.70367 -515.70367 -0.0003676534 -0.00062566194 -0.0003028846 -0.00017441365 -515.70367 0 31400 -515.70367 -515.70367 7.4219544e-05 5.6504319e-05 8.4780668e-05 8.1373644e-05 -515.70367 0 31466 -515.70367 -515.70367 6.9229239e-07 9.6179352e-07 6.5832311e-07 4.5676053e-07 -515.70367 0 Loop time of 0.479132 on 1 procs for 383 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.703665916 -515.703669962 -515.703669962 Force two-norm initial, final = 0.0437894 1.2923e-09 Force max component initial, final = 0.0394602 7.59758e-10 Final line search alpha, max atom move = 1 7.59758e-10 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42487 | 0.42487 | 0.42487 | 0.0 | 88.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012563 | 0.012563 | 0.012563 | 0.0 | 2.62 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.08 Other | | 0.04122 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24944 ave 24944 max 24944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24944 Ave neighs/atom = 215.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31466 -515.7088 -515.7088 -14.73355 20.219637 -52.488867 -11.931419 -515.7088 0 31500 -515.7088 -515.7088 -1.3341863 -1.1738165 -3.068103 0.23936065 -515.7088 0 31600 -515.7088 -515.7088 -0.012617485 -0.13873079 0.016696318 0.084182013 -515.7088 0 31700 -515.7088 -515.7088 0.013942802 0.0092812718 0.014351609 0.018195526 -515.7088 0 31769 -515.7088 -515.7088 0.0032501625 0.0060102454 0.0043095705 -0.00056932845 -515.7088 0 Loop time of 0.38414 on 1 procs for 303 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.708795282 -515.708799793 -515.708799793 Force two-norm initial, final = 0.0468054 6.05779e-06 Force max component initial, final = 0.0414634 4.74767e-06 Final line search alpha, max atom move = 1 4.74767e-06 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34017 | 0.34017 | 0.34017 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010192 | 0.010192 | 0.010192 | 0.0 | 2.65 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.09 Other | | 0.03338 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24953 ave 24953 max 24953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24953 Ave neighs/atom = 215.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31769 -515.71425 -515.71425 -15.278637 23.33965 -54.964696 -14.210865 -515.71425 0 31800 -515.71425 -515.71425 -0.36420824 -0.21120046 -0.057225903 -0.82419835 -515.71425 0 31900 -515.71425 -515.71425 -0.69503832 -0.47276074 -0.99081968 -0.62153454 -515.71425 0 32000 -515.71425 -515.71425 -0.19683014 -0.018182484 -0.19592447 -0.37638348 -515.71425 0 32100 -515.71425 -515.71425 -0.041398478 -0.0048582522 -0.10853853 -0.010798653 -515.71425 0 32196 -515.71425 -515.71425 -0.00043716467 -0.00035269261 -0.00013939018 -0.00081941122 -515.71425 0 Loop time of 0.533277 on 1 procs for 427 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.714246713 -515.71425169 -515.71425169 Force two-norm initial, final = 0.0498823 8.272e-07 Force max component initial, final = 0.0434187 6.4728e-07 Final line search alpha, max atom move = 1 6.4728e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47312 | 0.47312 | 0.47312 | 0.0 | 88.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014253 | 0.014253 | 0.014253 | 0.0 | 2.67 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.08 Other | | 0.04538 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24953 ave 24953 max 24953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24953 Ave neighs/atom = 215.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32196 -515.72 -515.72 -15.707821 26.629522 -57.394117 -16.358867 -515.72 0 32200 -515.72 -515.72 -51.710249 -76.158196 -24.878129 -54.094421 -515.72 0 32300 -515.72001 -515.72001 -0.1196788 -0.16791572 -0.27839661 0.087275918 -515.72001 0 32400 -515.72001 -515.72001 -0.012037554 -0.061055748 0.10399951 -0.079056424 -515.72001 0 32500 -515.72001 -515.72001 -0.0016384085 0.028541068 -0.017384237 -0.016072057 -515.72001 0 32600 -515.72001 -515.72001 0.0017679005 0.0022930904 0.0020079534 0.0010026577 -515.72001 0 32700 -515.72001 -515.72001 1.434616e-07 -5.8419073e-06 9.7074476e-07 5.3015474e-06 -515.72001 0 32800 -515.72001 -515.72001 -3.509014e-08 -2.4656502e-08 -4.332901e-08 -3.7284908e-08 -515.72001 0 32817 -515.72001 -515.72001 -3.9805649e-09 -2.9243921e-09 8.0155291e-09 -1.7032832e-08 -515.72001 0 Loop time of 0.789225 on 1 procs for 621 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.720000894 -515.720006331 -515.720006331 Force two-norm initial, final = 0.053018 1.64504e-11 Force max component initial, final = 0.0453373 1.34547e-11 Final line search alpha, max atom move = 1 1.34547e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69915 | 0.69915 | 0.69915 | 0.0 | 88.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020912 | 0.020912 | 0.020912 | 0.0 | 2.65 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.09 Other | | 0.06832 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4772 ave 4772 max 4772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24953 ave 24953 max 24953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24953 Ave neighs/atom = 215.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32817 -515.72604 -515.72604 -16.011287 30.086578 -59.759023 -18.361415 -515.72604 0 32900 -515.72604 -515.72604 0.22375839 0.41366969 -0.097347964 0.35495346 -515.72604 0 33000 -515.72604 -515.72604 0.0034216929 0.0056928799 0.0016287207 0.0029434782 -515.72604 0 33069 -515.72604 -515.72604 -0.00039241492 -0.00077837968 0.00030036829 -0.00069923337 -515.72604 0 Loop time of 0.324261 on 1 procs for 252 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.726037399 -515.726043282 -515.726043282 Force two-norm initial, final = 0.0561908 1.0476e-06 Force max component initial, final = 0.0472049 6.14842e-07 Final line search alpha, max atom move = 1 6.14842e-07 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28707 | 0.28707 | 0.28707 | 0.0 | 88.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008719 | 0.008719 | 0.008719 | 0.0 | 2.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.09 Other | | 0.02815 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24953 ave 24953 max 24953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24953 Ave neighs/atom = 215.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33069 -515.73233 -515.73233 -16.241763 33.580913 -62.069811 -20.236392 -515.73233 0 33100 -515.73234 -515.73234 0.18867901 -1.272343 3.5889325 -1.7505525 -515.73234 0 33200 -515.73234 -515.73234 -0.072813692 -0.067260786 -0.060540668 -0.09063962 -515.73234 0 33300 -515.73234 -515.73234 2.9720585e-05 -5.1940095e-05 8.2459328e-05 5.8642524e-05 -515.73234 0 33343 -515.73234 -515.73234 -2.0730461e-06 1.425586e-06 -6.2612713e-06 -1.3834528e-06 -515.73234 0 Loop time of 0.367472 on 1 procs for 274 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.732334527 -515.732340839 -515.732340839 Force two-norm initial, final = 0.0593637 1.00285e-08 Force max component initial, final = 0.0490297 4.94591e-09 Final line search alpha, max atom move = 1 4.94591e-09 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32343 | 0.32343 | 0.32343 | 0.0 | 88.01 Neigh | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.25 Comm | 0.0098171 | 0.0098171 | 0.0098171 | 0.0 | 2.67 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.08 Other | | 0.03293 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24953 ave 24953 max 24953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24953 Ave neighs/atom = 215.112 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 : 33343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33343 -515.73887 -515.73887 -16.413712 37.068215 -64.327583 -21.98177 -515.73887 0 33400 -515.73888 -515.73888 0.043909593 0.34428003 -0.024051038 -0.18850021 -515.73888 0 33500 -515.73888 -515.73888 0.074067875 0.46935722 -0.27962972 0.032476121 -515.73888 0 33600 -515.73888 -515.73888 0.0048611736 -0.0016800417 0.02886389 -0.012600327 -515.73888 0 33700 -515.73888 -515.73888 3.2827221e-05 0.0002058377 0.00044508708 -0.00055244312 -515.73888 0 33800 -515.73888 -515.73888 2.33803e-06 2.3656973e-06 2.1851679e-06 2.4632248e-06 -515.73888 0 33900 -515.73888 -515.73888 3.2087339e-08 9.4770653e-08 -4.7394184e-08 4.8885547e-08 -515.73888 0 33928 -515.73888 -515.73888 -5.2781446e-08 -9.2537365e-08 -1.5468646e-08 -5.0338328e-08 -515.73888 0 Loop time of 0.751045 on 1 procs for 585 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.738869113 -515.738875832 -515.738875832 Force two-norm initial, final = 0.0625132 8.42813e-11 Force max component initial, final = 0.0508126 7.30933e-11 Final line search alpha, max atom move = 1 7.30933e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66435 | 0.66435 | 0.66435 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02062 | 0.02062 | 0.02062 | 0.0 | 2.75 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.09 Other | | 0.06532 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24953 ave 24953 max 24953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24953 Ave neighs/atom = 215.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33928 -515.74562 -515.74562 -16.526295 40.541056 -66.529239 -23.5907 -515.74562 0 34000 -515.74562 -515.74562 0.0047323515 -0.075366836 0.13355955 -0.043995662 -515.74562 0 34090 -515.74562 -515.74562 0.026192462 0.025245328 0.02172387 0.031608187 -515.74562 0 Loop time of 0.227346 on 1 procs for 162 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 = -515.745616534 -515.745623633 -515.745623633 Force two-norm initial, final = 0.0656249 3.97416e-05 Force max component initial, final = 0.052551 2.4967e-05 Final line search alpha, max atom move = 1 2.4967e-05 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19951 | 0.19951 | 0.19951 | 0.0 | 87.76 Neigh | 0.0014379 | 0.0014379 | 0.0014379 | 0.0 | 0.63 Comm | 0.0061507 | 0.0061507 | 0.0061507 | 0.0 | 2.71 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.08 Other | | 0.02004 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24954 ave 24954 max 24954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24954 Ave neighs/atom = 215.121 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 : 34090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34090 -515.75255 -515.75255 -16.551719 44.015035 -68.648789 -25.021403 -515.75255 0 34100 -515.75256 -515.75256 -0.50862951 -3.8845452 0.22743772 2.131219 -515.75256 0 34200 -515.75256 -515.75256 0.033992528 0.34177171 -0.15352547 -0.086268651 -515.75256 0 34240 -515.75256 -515.75256 0.1055689 0.06083829 0.1706716 0.085196825 -515.75256 0 Loop time of 0.187373 on 1 procs for 150 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 = -515.752550741 -515.752558184 -515.752558184 Force two-norm initial, final = 0.0686725 0.000158289 Force max component initial, final = 0.0542246 0.000134813 Final line search alpha, max atom move = 1 0.000134813 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16385 | 0.16385 | 0.16385 | 0.0 | 87.45 Neigh | 0.0027738 | 0.0027738 | 0.0027738 | 0.0 | 1.48 Comm | 0.0049882 | 0.0049882 | 0.0049882 | 0.0 | 2.66 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.03 Modify | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.08 Other | | 0.01556 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4771 ave 4771 max 4771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24954 ave 24954 max 24954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24954 Ave neighs/atom = 215.121 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34240 -515.75964 -515.75964 -16.460889 47.466319 -70.57693 -26.272057 -515.75964 0 34300 -515.75965 -515.75965 -0.34186159 0.0099396278 -0.60375722 -0.43176718 -515.75965 0 34400 -515.75965 -515.75965 -0.038624267 -0.16730051 0.081876479 -0.030448768 -515.75965 0 34500 -515.75965 -515.75965 0.0012949708 0.0020272953 0.00065656096 0.0012010561 -515.75965 0 34600 -515.75965 -515.75965 0.0011024748 0.0010692296 0.0010987888 0.0011394061 -515.75965 0 34700 -515.75965 -515.75965 -4.8274609e-08 1.6696952e-07 -4.7721261e-07 1.6541926e-07 -515.75965 0 34747 -515.75965 -515.75965 -1.1015964e-08 2.1163862e-09 6.9916776e-09 -4.2155956e-08 -515.75965 0 Loop time of 0.644817 on 1 procs for 507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.759644282 -515.759652032 -515.759652032 Force two-norm initial, final = 0.0715761 3.41384e-11 Force max component initial, final = 0.0557469 3.32978e-11 Final line search alpha, max atom move = 1 3.32978e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56975 | 0.56975 | 0.56975 | 0.0 | 88.36 Neigh | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 0.22 Comm | 0.017088 | 0.017088 | 0.017088 | 0.0 | 2.65 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.09 Other | | 0.05591 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4771 ave 4771 max 4771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24938 ave 24938 max 24938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24938 Ave neighs/atom = 214.983 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34747 -515.76687 -515.76687 -16.494695 50.778077 -72.759056 -27.503106 -515.76687 0 34800 -515.76688 -515.76688 -0.19521926 0.15018443 -0.52506619 -0.21077601 -515.76688 0 34900 -515.76688 -515.76688 -0.011120602 -0.04717212 0.018749785 -0.0049394711 -515.76688 0 35000 -515.76688 -515.76688 0.00059064369 -0.0026276549 0.0028203781 0.0015792078 -515.76688 0 35100 -515.76688 -515.76688 0.00073327974 0.0082599203 -0.010574089 0.0045140082 -515.76688 0 35200 -515.76688 -515.76688 9.4995406e-06 1.5425856e-05 3.6749008e-06 9.3978648e-06 -515.76688 0 35252 -515.76688 -515.76688 5.5156824e-08 -1.3626782e-07 -1.3276433e-07 4.3450262e-07 -515.76688 0 Loop time of 0.620121 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 = -515.76686836 -515.766876379 -515.766876379 Force two-norm initial, final = 0.0745925 3.76735e-10 Force max component initial, final = 0.0574698 3.43198e-10 Final line search alpha, max atom move = 1 3.43198e-10 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.549 | 0.549 | 0.549 | 0.0 | 88.53 Neigh | 0.0014079 | 0.0014079 | 0.0014079 | 0.0 | 0.23 Comm | 0.016393 | 0.016393 | 0.016393 | 0.0 | 2.64 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.09 Other | | 0.05267 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4771 ave 4771 max 4771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24954 ave 24954 max 24954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24954 Ave neighs/atom = 215.121 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 : 35252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35252 -515.77419 -515.77419 -16.359412 54.099342 -74.700101 -28.477476 -515.77419 0 35300 -515.7742 -515.7742 -1.4683321 -1.7073475 -1.9213698 -0.77627913 -515.7742 0 35400 -515.7742 -515.7742 -0.16837299 -0.56507949 -0.025033808 0.084994339 -515.7742 0 35500 -515.7742 -515.7742 -0.092081526 -0.16793133 -0.16129521 0.052981961 -515.7742 0 35600 -515.7742 -515.7742 -0.030532373 -0.038179065 -0.052691843 -0.00072621236 -515.7742 0 35700 -515.7742 -515.7742 -1.5037594e-05 0.00097541009 -0.00096602329 -5.4499581e-05 -515.7742 0 35800 -515.7742 -515.7742 2.3825947e-07 4.9897955e-07 -4.5904677e-08 2.6170354e-07 -515.7742 0 35825 -515.7742 -515.7742 3.6098874e-09 -1.3554216e-08 2.9107808e-08 -4.7239298e-09 -515.7742 0 Loop time of 0.730404 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 = -515.774192884 -515.77420112 -515.77420112 Force two-norm initial, final = 0.0774212 3.81e-11 Force max component initial, final = 0.0590023 2.29914e-11 Final line search alpha, max atom move = 1 2.29914e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64732 | 0.64732 | 0.64732 | 0.0 | 88.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019452 | 0.019452 | 0.019452 | 0.0 | 2.66 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.09 Other | | 0.06287 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4771 ave 4771 max 4771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24962 ave 24962 max 24962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24962 Ave neighs/atom = 215.19 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 : 35825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35825 -515.78159 -515.78159 -16.162683 57.356726 -76.567683 -29.277092 -515.78159 0 35900 -515.78159 -515.78159 -0.006749263 -0.28116953 0.026991384 0.23393036 -515.78159 0 36000 -515.78159 -515.78159 -0.014312211 -0.03693212 -0.027014508 0.021009996 -515.78159 0 36043 -515.78159 -515.78159 -0.012479407 -0.098364386 -0.062614909 0.12354107 -515.78159 0 Loop time of 0.273143 on 1 procs for 218 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.781586503 -515.781594905 -515.781594905 Force two-norm initial, final = 0.0801521 0.000136625 Force max component initial, final = 0.0604767 9.75783e-05 Final line search alpha, max atom move = 1 9.75783e-05 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24102 | 0.24102 | 0.24102 | 0.0 | 88.24 Neigh | 0.00141 | 0.00141 | 0.00141 | 0.0 | 0.52 Comm | 0.0073631 | 0.0073631 | 0.0073631 | 0.0 | 2.70 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.09 Other | | 0.02307 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24962 ave 24962 max 24962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24962 Ave neighs/atom = 215.19 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36043 -515.78902 -515.78902 -15.915577 60.443525 -78.420843 -29.769413 -515.78902 0 36100 -515.78903 -515.78903 -0.56721216 0.51890095 0.35176818 -2.5723056 -515.78903 0 36200 -515.78903 -515.78903 -0.31984546 -0.64391757 -0.13308672 -0.18253208 -515.78903 0 36300 -515.78903 -515.78903 -0.04032999 -0.20096666 0.045826149 0.034150542 -515.78903 0 36400 -515.78903 -515.78903 -0.00031799485 -0.011858472 -0.0092842942 0.020188782 -515.78903 0 36500 -515.78903 -515.78903 3.907914e-06 6.5911665e-06 3.6776673e-07 4.7648088e-06 -515.78903 0 36577 -515.78903 -515.78903 1.5519819e-09 -1.8874516e-09 -3.3277867e-09 9.8711839e-09 -515.78903 0 Loop time of 0.664834 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.789016682 -515.789025193 -515.789025193 Force two-norm initial, final = 0.0827393 2.75045e-11 Force max component initial, final = 0.0619396 7.79661e-12 Final line search alpha, max atom move = 1 7.79661e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58802 | 0.58802 | 0.58802 | 0.0 | 88.45 Neigh | 0.0026329 | 0.0026329 | 0.0026329 | 0.0 | 0.40 Comm | 0.017525 | 0.017525 | 0.017525 | 0.0 | 2.64 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.09 Other | | 0.05596 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24962 ave 24962 max 24962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24962 Ave neighs/atom = 215.19 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36577 -515.79645 -515.79645 -15.585473 63.641339 -80.069721 -30.328037 -515.79645 0 36600 -515.79646 -515.79646 -5.4137275 -0.06407729 -9.6451556 -6.5319497 -515.79646 0 36700 -515.79646 -515.79646 -0.26203721 -0.45194655 0.030230603 -0.36439568 -515.79646 0 36800 -515.79646 -515.79646 -0.12618871 0.12389125 -0.18875688 -0.3137005 -515.79646 0 36900 -515.79646 -515.79646 -0.067307112 -0.22189874 -0.0044159137 0.024393319 -515.79646 0 37000 -515.79646 -515.79646 -0.0018184727 -0.0018896961 -0.0018305623 -0.0017351598 -515.79646 0 37100 -515.79646 -515.79646 1.424193e-07 8.7035701e-07 7.398552e-07 -1.1829543e-06 -515.79646 0 37166 -515.79646 -515.79646 7.5070026e-08 1.0248237e-07 7.2523974e-08 5.0203732e-08 -515.79646 0 Loop time of 0.761534 on 1 procs for 589 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 = -515.796449745 -515.796458317 -515.796458317 Force two-norm initial, final = 0.0852847 1.10015e-10 Force max component initial, final = 0.0632412 8.09397e-11 Final line search alpha, max atom move = 1 8.09397e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6715 | 0.6715 | 0.6715 | 0.0 | 88.18 Neigh | 0.0023417 | 0.0023417 | 0.0023417 | 0.0 | 0.31 Comm | 0.020689 | 0.020689 | 0.020689 | 0.0 | 2.72 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.09 Other | | 0.0662 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4770 ave 4770 max 4770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24962 ave 24962 max 24962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24962 Ave neighs/atom = 215.19 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37166 -515.80385 -515.80385 -15.20642 66.645945 -81.696568 -30.568636 -515.80385 0 37200 -515.80386 -515.80386 -1.2818218 -2.9678532 -1.137946 0.26033384 -515.80386 0 37300 -515.80386 -515.80386 0.59385084 0.51690582 0.21049129 1.0541554 -515.80386 0 37400 -515.80386 -515.80386 -0.019604608 0.049208543 -0.12935287 0.021330504 -515.80386 0 37500 -515.80386 -515.80386 -0.026913887 0.030991862 -0.038936644 -0.072796879 -515.80386 0 37600 -515.80386 -515.80386 7.5085329e-05 0.00014091936 6.8793856e-05 1.554277e-05 -515.80386 0 37700 -515.80386 -515.80386 -1.2224742e-07 6.1098829e-07 5.8120661e-07 -1.5589372e-06 -515.80386 0 37793 -515.80386 -515.80386 6.5379751e-09 7.0526479e-09 9.5046701e-09 3.0566074e-09 -515.80386 0 Loop time of 0.783838 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 = -515.803850985 -515.803859559 -515.803859559 Force two-norm initial, final = 0.0876682 1.03817e-11 Force max component initial, final = 0.0645254 7.50712e-12 Final line search alpha, max atom move = 1 7.50712e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69281 | 0.69281 | 0.69281 | 0.0 | 88.39 Neigh | 0.0020487 | 0.0020487 | 0.0020487 | 0.0 | 0.26 Comm | 0.02088 | 0.02088 | 0.02088 | 0.0 | 2.66 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.09 Other | | 0.06731 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4770 ave 4770 max 4770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24962 ave 24962 max 24962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24962 Ave neighs/atom = 215.19 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37793 -515.81118 -515.81118 -14.769961 69.54515 -83.237667 -30.617365 -515.81118 0 37800 -515.81119 -515.81119 1.0686187 -5.7891386 6.9575042 2.0374906 -515.81119 0 37900 -515.81119 -515.81119 -1.0344699 0.28807755 -1.7028503 -1.6886369 -515.81119 0 38000 -515.81119 -515.81119 -0.011165599 0.15897162 0.076647843 -0.26911626 -515.81119 0 38086 -515.81119 -515.81119 -0.075302932 -0.1971322 0.0792169 -0.1079935 -515.81119 0 Loop time of 0.36883 on 1 procs for 293 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.811184703 -515.811193221 -515.811193221 Force two-norm initial, final = 0.0899216 0.000219869 Force max component initial, final = 0.0657418 0.000155689 Final line search alpha, max atom move = 1 0.000155689 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32496 | 0.32496 | 0.32496 | 0.0 | 88.11 Neigh | 0.0021348 | 0.0021348 | 0.0021348 | 0.0 | 0.58 Comm | 0.009789 | 0.009789 | 0.009789 | 0.0 | 2.65 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.09 Other | | 0.03158 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4770 ave 4770 max 4770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24942 ave 24942 max 24942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24942 Ave neighs/atom = 215.017 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38086 -515.81841 -515.81841 -14.351932 72.127424 -84.608199 -30.575021 -515.81841 0 38100 -515.81842 -515.81842 -4.2305438 1.4358916 -5.8822698 -8.2452533 -515.81842 0 38200 -515.81842 -515.81842 -0.46905238 -1.6468358 0.0021920919 0.23748656 -515.81842 0 38300 -515.81842 -515.81842 0.068919625 0.22719159 0.27743563 -0.29786835 -515.81842 0 38400 -515.81842 -515.81842 -0.049396037 -0.095733257 -0.21737363 0.16491878 -515.81842 0 38500 -515.81842 -515.81842 -0.018924829 -0.019511068 -0.023480567 -0.013782852 -515.81842 0 38600 -515.81842 -515.81842 2.0211271e-09 2.7085535e-08 -3.33239e-08 1.2301747e-08 -515.81842 0 38636 -515.81842 -515.81842 2.689616e-08 2.4548625e-08 3.2746999e-08 2.3392855e-08 -515.81842 0 Loop time of 0.675985 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.818414275 -515.818422713 -515.818422713 Force two-norm initial, final = 0.0919169 5.14943e-11 Force max component initial, final = 0.0668235 2.58642e-11 Final line search alpha, max atom move = 1 2.58642e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59703 | 0.59703 | 0.59703 | 0.0 | 88.32 Neigh | 0.0023372 | 0.0023372 | 0.0023372 | 0.0 | 0.35 Comm | 0.017918 | 0.017918 | 0.017918 | 0.0 | 2.65 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.09 Other | | 0.05798 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24934 ave 24934 max 24934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24934 Ave neighs/atom = 214.948 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38636 -515.8255 -515.8255 -13.728879 74.978093 -86.045485 -30.119246 -515.8255 0 38700 -515.82551 -515.82551 1.3672502 2.2930435 0.86952612 0.93918112 -515.82551 0 38800 -515.82551 -515.82551 -0.018297315 0.021705832 -0.099063092 0.022465316 -515.82551 0 38900 -515.82551 -515.82551 0.00089510893 0.00024166966 0.00070261987 0.0017410373 -515.82551 0 38997 -515.82551 -515.82551 -1.0939949e-07 -3.636346e-07 -2.35811e-07 2.7124713e-07 -515.82551 0 Loop time of 0.45441 on 1 procs for 361 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 = -515.825502389 -515.825510634 -515.825510634 Force two-norm initial, final = 0.0940039 4.69652e-09 Force max component initial, final = 0.0679579 1.064e-09 Final line search alpha, max atom move = 1 1.064e-09 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40209 | 0.40209 | 0.40209 | 0.0 | 88.49 Neigh | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.20 Comm | 0.012066 | 0.012066 | 0.012066 | 0.0 | 2.66 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.09 Other | | 0.03886 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24934 ave 24934 max 24934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24934 Ave neighs/atom = 214.948 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38997 -515.83241 -515.83241 -13.127361 77.492957 -87.306581 -29.568459 -515.83241 0 39000 -515.83241 -515.83241 0.75184695 -11.438304 34.279095 -20.58525 -515.83241 0 39100 -515.83242 -515.83242 -0.35412405 -0.52014887 -0.45402533 -0.088197933 -515.83242 0 39200 -515.83242 -515.83242 -0.1257547 -0.23956404 -0.09754976 -0.040150311 -515.83242 0 39300 -515.83242 -515.83242 -0.0075708989 -0.020821782 -0.01496772 0.013076806 -515.83242 0 39389 -515.83242 -515.83242 7.5799285e-05 -0.0017108836 -0.0015557184 0.0034939998 -515.83242 0 Loop time of 0.497789 on 1 procs for 392 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.832410837 -515.832418867 -515.832418867 Force two-norm initial, final = 0.0958223 3.38717e-06 Force max component initial, final = 0.0689532 2.7595e-06 Final line search alpha, max atom move = 1 2.7595e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43872 | 0.43872 | 0.43872 | 0.0 | 88.13 Neigh | 0.0027263 | 0.0027263 | 0.0027263 | 0.0 | 0.55 Comm | 0.013219 | 0.013219 | 0.013219 | 0.0 | 2.66 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.09 Other | | 0.04259 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24934 ave 24934 max 24934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24934 Ave neighs/atom = 214.948 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 : 39389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39389 -515.8391 -515.8391 -12.476464 79.855415 -88.470545 -28.814262 -515.8391 0 39400 -515.83911 -515.83911 -1.6084298 -0.48189158 -0.9939073 -3.3494906 -515.83911 0 39500 -515.83911 -515.83911 -0.36078196 -0.22478163 -0.50823425 -0.34933 -515.83911 0 39600 -515.83911 -515.83911 -1.9795103e-05 -0.00017067444 0.00022755248 -0.00011626335 -515.83911 0 39700 -515.83911 -515.83911 -3.5047562e-07 -1.7586023e-09 -1.1053957e-06 5.5727459e-08 -515.83911 0 39800 -515.83911 -515.83911 -9.9471967e-09 4.7181087e-08 -2.3601264e-07 1.5898997e-07 -515.83911 0 39900 -515.83911 -515.83911 -3.2536461e-09 -1.2393194e-09 -8.1345183e-09 -3.8710062e-10 -515.83911 0 39908 -515.83911 -515.83911 -3.1897069e-09 -7.5274531e-09 2.0185018e-09 -4.0601695e-09 -515.83911 0 Loop time of 0.675564 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 = -515.839100908 -515.839108677 -515.839108677 Force two-norm initial, final = 0.0974847 8.77978e-12 Force max component initial, final = 0.0698717 5.94468e-12 Final line search alpha, max atom move = 1 5.94468e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59699 | 0.59699 | 0.59699 | 0.0 | 88.37 Neigh | 0.0017741 | 0.0017741 | 0.0017741 | 0.0 | 0.26 Comm | 0.017864 | 0.017864 | 0.017864 | 0.0 | 2.64 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.08 Other | | 0.05824 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24934 ave 24934 max 24934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24934 Ave neighs/atom = 214.948 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 : 39908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39908 -515.84553 -515.84553 -11.775572 82.061767 -89.52767 -27.860812 -515.84553 0 40000 -515.84554 -515.84554 0.39320808 0.12008694 0.473732 0.58580529 -515.84554 0 40100 -515.84554 -515.84554 0.63165643 0.5049194 0.69725326 0.69279662 -515.84554 0 40200 -515.84554 -515.84554 0.059450114 -0.11411712 -0.073908933 0.36637639 -515.84554 0 40300 -515.84554 -515.84554 0.00022512337 0.00076322112 0.0010910676 -0.0011789186 -515.84554 0 40400 -515.84554 -515.84554 -6.7525814e-07 1.7057971e-05 1.1917678e-05 -3.1001424e-05 -515.84554 0 40500 -515.84554 -515.84554 2.8431117e-08 7.1666114e-09 7.7467971e-08 6.5876744e-10 -515.84554 0 40504 -515.84554 -515.84554 -3.577673e-08 -3.7572712e-08 -2.8282894e-08 -4.1474585e-08 -515.84554 0 Loop time of 0.766154 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 = -515.845533348 -515.845540814 -515.845540814 Force two-norm initial, final = 0.0989866 7.00982e-11 Force max component initial, final = 0.0707059 3.27553e-11 Final line search alpha, max atom move = 1 3.27553e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67621 | 0.67621 | 0.67621 | 0.0 | 88.26 Neigh | 0.001811 | 0.001811 | 0.001811 | 0.0 | 0.24 Comm | 0.020491 | 0.020491 | 0.020491 | 0.0 | 2.67 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.09 Other | | 0.06679 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24934 ave 24934 max 24934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24934 Ave neighs/atom = 214.948 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 : 40504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40504 -515.85167 -515.85167 -11.029144 84.098066 -90.482411 -26.703087 -515.85167 0 40600 -515.85168 -515.85168 -0.013217249 0.0031885657 -0.0179802 -0.024860113 -515.85168 0 40700 -515.85168 -515.85168 -0.011031637 -0.01386473 -0.010417746 -0.0088124333 -515.85168 0 40715 -515.85168 -515.85168 -0.0027937736 -0.0067721087 0.0051872297 -0.0067964419 -515.85168 0 Loop time of 0.275303 on 1 procs for 211 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 = -515.851668491 -515.851675617 -515.851675617 Force two-norm initial, final = 0.100326 8.64103e-06 Force max component initial, final = 0.0714593 5.36756e-06 Final line search alpha, max atom move = 1 5.36756e-06 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24057 | 0.24057 | 0.24057 | 0.0 | 87.39 Neigh | 0.003438 | 0.003438 | 0.003438 | 0.0 | 1.25 Comm | 0.0073986 | 0.0073986 | 0.0073986 | 0.0 | 2.69 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.09 Other | | 0.02362 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24935 ave 24935 max 24935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24935 Ave neighs/atom = 214.957 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40715 -515.85747 -515.85747 -10.24052 85.949512 -91.323321 -25.347753 -515.85747 0 40800 -515.85747 -515.85747 -0.011942168 -0.038373467 -0.047434946 0.049981909 -515.85747 0 40900 -515.85747 -515.85747 -0.0026448388 -0.0083518548 -0.0058075317 0.00622487 -515.85747 0 41000 -515.85747 -515.85747 -0.00015149793 -8.1855486e-05 -0.00014107189 -0.00023156641 -515.85747 0 41100 -515.85747 -515.85747 9.5676412e-07 2.5568788e-05 1.6731281e-05 -3.9429777e-05 -515.85747 0 41200 -515.85747 -515.85747 -9.517124e-10 2.7197423e-09 -5.0660887e-09 -5.0879088e-10 -515.85747 0 41281 -515.85747 -515.85747 3.3958533e-09 7.1729765e-09 2.7839335e-09 2.306498e-10 -515.85747 0 Loop time of 0.756081 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 = -515.857466372 -515.857473129 -515.857473129 Force two-norm initial, final = 0.101492 7.28838e-12 Force max component initial, final = 0.0721228 5.66458e-12 Final line search alpha, max atom move = 1 5.66458e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66539 | 0.66539 | 0.66539 | 0.0 | 88.00 Neigh | 0.0043879 | 0.0043879 | 0.0043879 | 0.0 | 0.58 Comm | 0.020293 | 0.020293 | 0.020293 | 0.0 | 2.68 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.09 Other | | 0.06524 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24935 ave 24935 max 24935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24935 Ave neighs/atom = 214.957 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 : 41281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41281 -515.86289 -515.86289 -9.4053824 87.626719 -92.063776 -23.779091 -515.86289 0 41300 -515.86289 -515.86289 -0.31742485 0.67952643 -0.51687779 -1.1149232 -515.86289 0 41400 -515.86289 -515.86289 0.086808025 0.36873675 -0.1619236 0.053610928 -515.86289 0 41500 -515.86289 -515.86289 0.0016657293 -0.0066525968 0.01176048 -0.00011069534 -515.86289 0 41600 -515.86289 -515.86289 0.0093473976 0.011484167 0.010813509 0.0057445167 -515.86289 0 41617 -515.86289 -515.86289 -0.00052031212 0.00010887069 -0.00067409897 -0.00099570807 -515.86289 0 Loop time of 0.427834 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 = -515.862886845 -515.862893211 -515.862893211 Force two-norm initial, final = 0.102501 1.77396e-06 Force max component initial, final = 0.072707 7.86358e-07 Final line search alpha, max atom move = 1 7.86358e-07 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37683 | 0.37683 | 0.37683 | 0.0 | 88.08 Neigh | 0.0027609 | 0.0027609 | 0.0027609 | 0.0 | 0.65 Comm | 0.011408 | 0.011408 | 0.011408 | 0.0 | 2.67 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.09 Other | | 0.03638 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24928 ave 24928 max 24928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24928 Ave neighs/atom = 214.897 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 : 41617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41617 -515.86789 -515.86789 -8.5358595 89.101387 -92.688076 -22.020889 -515.86789 0 41700 -515.8679 -515.8679 -0.89945186 0.26761614 -1.2081718 -1.7578 -515.8679 0 41800 -515.8679 -515.8679 -0.28607558 -0.20389489 0.10508886 -0.7594207 -515.8679 0 41900 -515.8679 -515.8679 -0.033782522 0.0076062158 -0.07728876 -0.031665022 -515.8679 0 42000 -515.8679 -515.8679 0.00016626789 -0.0028501169 0.0054049266 -0.002056006 -515.8679 0 42100 -515.8679 -515.8679 4.1325814e-07 1.1159829e-05 -9.5646816e-06 -3.5537324e-07 -515.8679 0 42190 -515.8679 -515.8679 -1.5676906e-08 -3.311748e-08 -6.9174382e-09 -6.9957986e-09 -515.8679 0 Loop time of 0.7524 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 = -515.867889697 -515.86789566 -515.86789566 Force two-norm initial, final = 0.103337 3.19854e-11 Force max component initial, final = 0.0731994 2.61528e-11 Final line search alpha, max atom move = 1 2.61528e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66208 | 0.66208 | 0.66208 | 0.0 | 88.00 Neigh | 0.004009 | 0.004009 | 0.004009 | 0.0 | 0.53 Comm | 0.020097 | 0.020097 | 0.020097 | 0.0 | 2.67 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.09 Other | | 0.06543 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24928 ave 24928 max 24928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24928 Ave neighs/atom = 214.897 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 : 42190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42190 -515.87243 -515.87243 -7.6290244 90.372871 -93.196055 -20.063889 -515.87243 0 42200 -515.87244 -515.87244 -6.7218068 -8.3520399 -4.1273324 -7.686048 -515.87244 0 42277 -515.87244 -515.87244 -0.02086952 -0.0089659082 -0.019930395 -0.033712255 -515.87244 0 Loop time of 0.110061 on 1 procs for 87 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 = -515.872434776 -515.872440331 -515.872440331 Force two-norm initial, final = 0.104002 5.83186e-05 Force max component initial, final = 0.0736001 2.66238e-05 Final line search alpha, max atom move = 1 2.66238e-05 Iterations, force evaluations = 87 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095315 | 0.095315 | 0.095315 | 0.0 | 86.60 Neigh | 0.0022969 | 0.0022969 | 0.0022969 | 0.0 | 2.09 Comm | 0.0030615 | 0.0030615 | 0.0030615 | 0.0 | 2.78 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.09 Other | | 0.009274 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24928 ave 24928 max 24928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24928 Ave neighs/atom = 214.897 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 : 42277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42277 -515.87648 -515.87648 -6.7088404 91.426165 -93.606226 -17.94646 -515.87648 0 42300 -515.87649 -515.87649 -0.26839926 -0.26639943 -0.3026112 -0.23618714 -515.87649 0 42400 -515.87649 -515.87649 -0.44646274 -0.60246897 -0.40963052 -0.32728872 -515.87649 0 42500 -515.87649 -515.87649 -0.00041264164 -0.002972827 0.0012636824 0.0004712197 -515.87649 0 42600 -515.87649 -515.87649 -3.4923989e-06 -4.2341563e-06 -1.8838556e-06 -4.3591849e-06 -515.87649 0 42700 -515.87649 -515.87649 2.338063e-07 2.6691564e-07 2.4893608e-07 1.8556719e-07 -515.87649 0 42772 -515.87649 -515.87649 1.4171952e-09 1.0961692e-09 -1.0699034e-09 4.2253199e-09 -515.87649 0 Loop time of 0.62779 on 1 procs for 495 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.876482094 -515.876487269 -515.876487269 Force two-norm initial, final = 0.10451 4.79859e-12 Force max component initial, final = 0.0739236 3.33686e-12 Final line search alpha, max atom move = 1 3.33686e-12 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55366 | 0.55366 | 0.55366 | 0.0 | 88.19 Neigh | 0.0025079 | 0.0025079 | 0.0025079 | 0.0 | 0.40 Comm | 0.016803 | 0.016803 | 0.016803 | 0.0 | 2.68 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.09 Other | | 0.05415 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24922 ave 24922 max 24922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24922 Ave neighs/atom = 214.845 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 : 42772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42772 -515.87999 -515.87999 -5.7165925 92.282062 -93.858993 -15.572846 -515.87999 0 42800 -515.88 -515.88 0.22247445 0.86795138 -1.3466312 1.1461032 -515.88 0 42900 -515.88 -515.88 0.023213541 0.020164535 0.047730244 0.0017458439 -515.88 0 42962 -515.88 -515.88 0.0017843853 0.0038075236 0.00099116793 0.00055446442 -515.88 0 Loop time of 0.247007 on 1 procs for 190 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 = -515.879992043 -515.879996818 -515.879996818 Force two-norm initial, final = 0.104831 4.0025e-06 Force max component initial, final = 0.0741228 3.00674e-06 Final line search alpha, max atom move = 1 3.00674e-06 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2161 | 0.2161 | 0.2161 | 0.0 | 87.49 Neigh | 0.0029039 | 0.0029039 | 0.0029039 | 0.0 | 1.18 Comm | 0.0066619 | 0.0066619 | 0.0066619 | 0.0 | 2.70 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.09 Other | | 0.02107 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24922 ave 24922 max 24922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24922 Ave neighs/atom = 214.845 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 : 42962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42962 -515.88293 -515.88293 -4.7146855 92.912323 -94.01001 -13.04637 -515.88293 0 43000 -515.88293 -515.88293 -0.28573487 0.29514334 1.2463913 -2.3987392 -515.88293 0 43100 -515.88293 -515.88293 -0.0012135454 0.026258556 -0.10181667 0.071917477 -515.88293 0 43200 -515.88293 -515.88293 -0.0023789263 -0.0043399453 -0.002460296 -0.00033653765 -515.88293 0 43300 -515.88293 -515.88293 -1.4661201e-05 1.7060309e-05 9.6608008e-06 -7.0704711e-05 -515.88293 0 43400 -515.88293 -515.88293 -4.2914694e-08 -3.3447959e-08 -4.2319237e-08 -5.2976887e-08 -515.88293 0 43448 -515.88293 -515.88293 5.690056e-08 1.0175151e-07 4.6004812e-08 2.294536e-08 -515.88293 0 Loop time of 0.597446 on 1 procs for 486 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.882925349 -515.882929773 -515.882929773 Force two-norm initial, final = 0.105003 9.09124e-11 Force max component initial, final = 0.0742417 8.03512e-11 Final line search alpha, max atom move = 1 8.03512e-11 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52972 | 0.52972 | 0.52972 | 0.0 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01573 | 0.01573 | 0.01573 | 0.0 | 2.63 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.09 Other | | 0.05134 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24930 ave 24930 max 24930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24930 Ave neighs/atom = 214.914 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 : 43448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43448 -515.88524 -515.88524 -3.6914152 93.308632 -94.04175 -10.341127 -515.88524 0 43500 -515.88525 -515.88525 0.0047403249 -0.044130128 -0.068549667 0.12690077 -515.88525 0 43600 -515.88525 -515.88525 0.00017270184 -0.00026902203 -1.4821066e-05 0.00080194861 -515.88525 0 43700 -515.88525 -515.88525 3.4148956e-05 2.614698e-05 2.3983134e-05 5.2316753e-05 -515.88525 0 43800 -515.88525 -515.88525 2.1802622e-06 1.581561e-06 1.4618792e-06 3.4973464e-06 -515.88525 0 43834 -515.88525 -515.88525 -5.8531512e-07 -2.5354444e-07 -9.8025592e-07 -5.22145e-07 -515.88525 0 Loop time of 0.508029 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 = -515.885243378 -515.885247492 -515.885247492 Force two-norm initial, final = 0.105014 9.45405e-10 Force max component initial, final = 0.0742665 7.74159e-10 Final line search alpha, max atom move = 1 7.74159e-10 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44792 | 0.44792 | 0.44792 | 0.0 | 88.17 Neigh | 0.0013869 | 0.0013869 | 0.0013869 | 0.0 | 0.27 Comm | 0.013683 | 0.013683 | 0.013683 | 0.0 | 2.69 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.09 Other | | 0.04447 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24930 ave 24930 max 24930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24930 Ave neighs/atom = 214.914 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43834 -515.88691 -515.88691 -2.6416818 93.481189 -93.948786 -7.4574477 -515.88691 0 43900 -515.88691 -515.88691 0.36208898 0.19652363 0.60660292 0.2831404 -515.88691 0 44000 -515.88691 -515.88691 -0.0016077269 -8.9695297e-05 -0.001021767 -0.0037117185 -515.88691 0 44100 -515.88691 -515.88691 5.8908983e-06 1.2793439e-05 -2.2145603e-05 2.7024858e-05 -515.88691 0 44110 -515.88691 -515.88691 -8.3632039e-06 9.693572e-06 3.2561169e-05 -6.7344352e-05 -515.88691 0 Loop time of 0.361339 on 1 procs for 276 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.886908181 -515.886912039 -515.886912039 Force two-norm initial, final = 0.104876 6.68812e-08 Force max component initial, final = 0.0741928 5.31829e-08 Final line search alpha, max atom move = 1 5.31829e-08 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31855 | 0.31855 | 0.31855 | 0.0 | 88.16 Neigh | 0.0014188 | 0.0014188 | 0.0014188 | 0.0 | 0.39 Comm | 0.0095944 | 0.0095944 | 0.0095944 | 0.0 | 2.66 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.09 Other | | 0.0314 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24930 ave 24930 max 24930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24930 Ave neighs/atom = 214.914 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44110 -515.88788 -515.88788 -1.5724642 93.421997 -93.733635 -4.4057547 -515.88788 0 44200 -515.88789 -515.88789 0.2417343 0.40831522 0.021459047 0.29542861 -515.88789 0 44300 -515.88789 -515.88789 0.0017121464 0.0018025426 0.001399899 0.0019339977 -515.88789 0 44400 -515.88789 -515.88789 9.8397587e-06 0.00011173852 -7.6524316e-05 -5.6949258e-06 -515.88789 0 44500 -515.88789 -515.88789 5.2751357e-07 3.798671e-07 4.0806871e-07 7.946049e-07 -515.88789 0 44564 -515.88789 -515.88789 7.9578528e-09 1.4201408e-08 1.1100381e-08 -1.4282305e-09 -515.88789 0 Loop time of 0.569239 on 1 procs for 454 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.887882638 -515.887886309 -515.887886309 Force two-norm initial, final = 0.104595 1.77958e-11 Force max component initial, final = 0.0740228 1.12145e-11 Final line search alpha, max atom move = 1 1.12145e-11 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50438 | 0.50438 | 0.50438 | 0.0 | 88.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0153 | 0.0153 | 0.0153 | 0.0 | 2.69 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.09 Other | | 0.04894 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24918 ave 24918 max 24918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24918 Ave neighs/atom = 214.81 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 : 44564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44564 -515.88813 -515.88813 -0.48311139 93.1308 -93.393109 -1.187025 -515.88813 0 44600 -515.88813 -515.88813 0.033030119 0.11397684 -0.049986365 0.035099887 -515.88813 0 44700 -515.88813 -515.88813 -0.03105178 -0.01837118 -0.019708103 -0.055076056 -515.88813 0 44800 -515.88813 -515.88813 0.0043888861 0.0010064377 0.0045218286 0.0076383921 -515.88813 0 44900 -515.88813 -515.88813 -0.00013044161 -7.3560991e-05 -0.00017815399 -0.00013960985 -515.88813 0 44987 -515.88813 -515.88813 -2.441981e-09 2.4006042e-08 -1.8316477e-08 -1.3015508e-08 -515.88813 0 Loop time of 0.513856 on 1 procs for 423 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.888130597 -515.888134162 -515.888134162 Force two-norm initial, final = 0.104179 1.2695e-10 Force max component initial, final = 0.0737537 2.87248e-11 Final line search alpha, max atom move = 1 2.87248e-11 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45605 | 0.45605 | 0.45605 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013578 | 0.013578 | 0.013578 | 0.0 | 2.64 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.08 Other | | 0.04371 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24926 ave 24926 max 24926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24926 Ave neighs/atom = 214.879 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 : 44987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44987 -515.88773 -515.88773 0.64133355 -94.196911 94.225062 1.8958495 -515.88773 0 45000 -515.88773 -515.88773 -0.75706818 -0.9858811 0.1573716 -1.442695 -515.88773 0 45100 -515.88773 -515.88773 -0.10474101 -0.13875276 0.062264048 -0.23773431 -515.88773 0 45187 -515.88773 -515.88773 7.711173e-05 1.4530872e-05 5.6806011e-05 0.00015999831 -515.88773 0 Loop time of 0.263014 on 1 procs for 200 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 = -515.88772658 -515.887730237 -515.887730237 Force two-norm initial, final = 0.105247 2.24548e-07 Force max component initial, final = 0.0744107 1.26353e-07 Final line search alpha, max atom move = 1 1.26353e-07 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23258 | 0.23258 | 0.23258 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070632 | 0.0070632 | 0.0070632 | 0.0 | 2.69 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.08 Other | | 0.02311 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24917 ave 24917 max 24917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24917 Ave neighs/atom = 214.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45187 -515.88651 -515.88651 1.6465605 -94.999499 94.483495 5.4556853 -515.88651 0 45200 -515.88651 -515.88651 -0.0075040636 -0.13609889 -0.54940674 0.66299343 -515.88651 0 45300 -515.88651 -515.88651 -0.00090977859 0.0053630197 -0.0040382104 -0.0040541451 -515.88651 0 45352 -515.88651 -515.88651 0.00029889274 0.00056246464 -3.9321454e-05 0.00037353505 -515.88651 0 Loop time of 0.198935 on 1 procs for 165 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.886508998 -515.886512794 -515.886512794 Force two-norm initial, final = 0.105928 6.44468e-07 Force max component initial, final = 0.0750223 4.44207e-07 Final line search alpha, max atom move = 1 4.44207e-07 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17673 | 0.17673 | 0.17673 | 0.0 | 88.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052137 | 0.0052137 | 0.0052137 | 0.0 | 2.62 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.09 Other | | 0.01676 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24914 ave 24914 max 24914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24914 Ave neighs/atom = 214.776 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 : 45352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45352 -515.88451 -515.88451 2.6415179 -95.566888 94.620108 8.8713342 -515.88451 0 45400 -515.88452 -515.88452 -0.63633834 0.28637173 -1.1504281 -1.0449587 -515.88452 0 45500 -515.88452 -515.88452 -0.032974257 -0.098577811 -0.0014385103 0.001093549 -515.88452 0 45600 -515.88452 -515.88452 0.0028206816 0.0036290263 0.0034641914 0.0013688272 -515.88452 0 45693 -515.88452 -515.88452 -7.141502e-05 -0.00060100861 0.00053886249 -0.00015209894 -515.88452 0 Loop time of 0.455615 on 1 procs for 341 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.884513728 -515.884517746 -515.884517746 Force two-norm initial, final = 0.106488 7.56211e-07 Force max component initial, final = 0.0754705 4.74649e-07 Final line search alpha, max atom move = 1 4.74649e-07 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40256 | 0.40256 | 0.40256 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012141 | 0.012141 | 0.012141 | 0.0 | 2.66 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.08 Other | | 0.04046 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24914 ave 24914 max 24914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24914 Ave neighs/atom = 214.776 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 : 45693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45693 -515.88178 -515.88178 3.6234996 -95.898922 94.635544 12.133876 -515.88178 0 45700 -515.88178 -515.88178 0.026079967 -1.6585668 -0.36063662 2.0974434 -515.88178 0 45800 -515.88178 -515.88178 -0.0051216181 -0.0018835858 0.00028442577 -0.013765694 -515.88178 0 45832 -515.88178 -515.88178 -0.0075867415 -0.0070070201 -0.0076796645 -0.00807354 -515.88178 0 Loop time of 0.176024 on 1 procs for 139 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.881777774 -515.881782083 -515.881782083 Force two-norm initial, final = 0.106914 1.04564e-05 Force max component initial, final = 0.0757328 6.37579e-06 Final line search alpha, max atom move = 1 6.37579e-06 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15621 | 0.15621 | 0.15621 | 0.0 | 88.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046191 | 0.0046191 | 0.0046191 | 0.0 | 2.62 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.09 Other | | 0.01499 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24917 ave 24917 max 24917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24917 Ave neighs/atom = 214.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45832 -515.87834 -515.87834 4.5865002 -95.999861 94.521653 15.237709 -515.87834 0 45900 -515.87834 -515.87834 -0.53032493 0.50549612 -1.8851129 -0.21135799 -515.87834 0 45972 -515.87834 -515.87834 -0.012353711 -0.048453298 0.0041454561 0.0072467101 -515.87834 0 Loop time of 0.180232 on 1 procs for 140 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.878339089 -515.878343747 -515.878343747 Force two-norm initial, final = 0.107196 4.75026e-05 Force max component initial, final = 0.0758127 3.82664e-05 Final line search alpha, max atom move = 1 3.82664e-05 Iterations, force evaluations = 140 280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15941 | 0.15941 | 0.15941 | 0.0 | 88.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047948 | 0.0047948 | 0.0047948 | 0.0 | 2.66 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.09 Other | | 0.01583 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24909 ave 24909 max 24909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24909 Ave neighs/atom = 214.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45972 -515.87424 -515.87424 5.536564 -95.900156 94.306489 18.20336 -515.87424 0 46000 -515.87424 -515.87424 -0.42768861 0.59314472 -1.1399486 -0.73626201 -515.87424 0 46100 -515.87424 -515.87424 -0.0033052425 -0.012175484 0.025354992 -0.023095235 -515.87424 0 46200 -515.87424 -515.87424 -0.00032286444 0.0029562806 -0.0003656466 -0.0035592273 -515.87424 0 46214 -515.87424 -515.87424 -0.00045624471 -0.0046606186 0.0025655446 0.00072633977 -515.87424 0 Loop time of 0.323994 on 1 procs for 242 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.874236454 -515.874241507 -515.874241507 Force two-norm initial, final = 0.107357 4.33245e-06 Force max component initial, final = 0.0757342 3.68078e-06 Final line search alpha, max atom move = 1 3.68078e-06 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28533 | 0.28533 | 0.28533 | 0.0 | 88.07 Neigh | 0.001406 | 0.001406 | 0.001406 | 0.0 | 0.43 Comm | 0.0085378 | 0.0085378 | 0.0085378 | 0.0 | 2.64 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.08 Other | | 0.02839 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 46214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46214 -515.86951 -515.86951 6.4914746 -95.478967 93.959759 20.993632 -515.86951 0 46300 -515.86951 -515.86951 -0.076379785 -0.15997008 -0.033739881 -0.035429392 -515.86951 0 46400 -515.86951 -515.86951 -0.041897652 -0.080275907 -0.059746651 0.014329604 -515.86951 0 46500 -515.86951 -515.86951 -0.0072207771 0.00070177781 -0.012257915 -0.010106194 -515.86951 0 46600 -515.86951 -515.86951 2.2221059e-05 0.00066639777 -0.00070883917 0.00010910457 -515.86951 0 46700 -515.86951 -515.86951 5.8541129e-11 6.0611163e-11 9.480913e-09 -9.3659008e-09 -515.86951 0 46744 -515.86951 -515.86951 -1.9612571e-08 -3.0393189e-08 -1.3274492e-08 -1.5170032e-08 -515.86951 0 Loop time of 0.694692 on 1 procs for 530 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.869509348 -515.869514831 -515.869514831 Force two-norm initial, final = 0.107304 3.49561e-11 Force max component initial, final = 0.0754019 2.40035e-11 Final line search alpha, max atom move = 1 2.40035e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61332 | 0.61332 | 0.61332 | 0.0 | 88.29 Neigh | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.13 Comm | 0.018427 | 0.018427 | 0.018427 | 0.0 | 2.65 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.08 Other | | 0.06133 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 46744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46744 -515.8642 -515.8642 7.4204919 -94.863086 93.494833 23.629729 -515.8642 0 46800 -515.8642 -515.8642 0.1399743 0.14435391 0.72221332 -0.44664432 -515.8642 0 46900 -515.8642 -515.8642 0.026703573 0.055967921 -0.040160538 0.064303335 -515.8642 0 46932 -515.8642 -515.8642 0.0033377419 -0.011231395 0.1292773 -0.10803268 -515.8642 0 Loop time of 0.241967 on 1 procs for 188 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.864197829 -515.864203764 -515.864203764 Force two-norm initial, final = 0.107108 0.000135492 Force max component initial, final = 0.0749159 0.00010209 Final line search alpha, max atom move = 1 0.00010209 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21332 | 0.21332 | 0.21332 | 0.0 | 88.16 Neigh | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.38 Comm | 0.006434 | 0.006434 | 0.006434 | 0.0 | 2.66 Output | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.02 Modify | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.09 Other | | 0.02104 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24897 ave 24897 max 24897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24897 Ave neighs/atom = 214.629 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 : 46932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46932 -515.85834 -515.85834 8.3371435 -94.03376 93.045303 25.999887 -515.85834 0 47000 -515.85835 -515.85835 -0.47332465 0.076160727 -1.0217671 -0.47436754 -515.85835 0 47100 -515.85835 -515.85835 -0.090072566 -0.13642072 -0.18246285 0.048665871 -515.85835 0 47200 -515.85835 -515.85835 -0.0061686747 0.0090622326 -0.010074891 -0.017493366 -515.85835 0 47300 -515.85835 -515.85835 -3.0540037e-05 -7.8750533e-06 -4.0670164e-05 -4.3074894e-05 -515.85835 0 47359 -515.85835 -515.85835 4.3448328e-06 -1.5391077e-05 2.1958664e-05 6.4669114e-06 -515.85835 0 Loop time of 0.543437 on 1 procs for 427 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.858342397 -515.858348812 -515.858348812 Force two-norm initial, final = 0.10681 3.25999e-08 Force max component initial, final = 0.0742613 1.73408e-08 Final line search alpha, max atom move = 1 1.73408e-08 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48076 | 0.48076 | 0.48076 | 0.0 | 88.47 Neigh | 0.0013971 | 0.0013971 | 0.0013971 | 0.0 | 0.26 Comm | 0.014363 | 0.014363 | 0.014363 | 0.0 | 2.64 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.09 Other | | 0.04635 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24897 ave 24897 max 24897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24897 Ave neighs/atom = 214.629 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 : 47359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47359 -515.85198 -515.85198 9.2323878 -92.953443 92.223044 28.427562 -515.85198 0 47400 -515.85199 -515.85199 0.11078083 0.14652765 0.30775461 -0.12193977 -515.85199 0 47500 -515.85199 -515.85199 0.00091109558 -0.0019072049 0.0023596477 0.002280844 -515.85199 0 47528 -515.85199 -515.85199 0.0010591824 -0.00010517542 -0.005254836 0.0085375585 -515.85199 0 Loop time of 0.217549 on 1 procs for 169 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851983935 -515.851990811 -515.851990811 Force two-norm initial, final = 0.106222 8.01162e-06 Force max component initial, final = 0.0734086 6.74238e-06 Final line search alpha, max atom move = 1 6.74238e-06 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19101 | 0.19101 | 0.19101 | 0.0 | 87.80 Neigh | 0.0018532 | 0.0018532 | 0.0018532 | 0.0 | 0.85 Comm | 0.0058656 | 0.0058656 | 0.0058656 | 0.0 | 2.70 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.09 Other | | 0.01859 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24897 ave 24897 max 24897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24897 Ave neighs/atom = 214.629 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 : 47528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47528 -515.84516 -515.84516 10.117732 -91.660381 91.413443 30.600134 -515.84516 0 47600 -515.84517 -515.84517 0.95395136 3.1242731 -0.73116242 0.46874344 -515.84517 0 47700 -515.84517 -515.84517 0.04380418 0.24025039 -0.10442784 -0.0044100122 -515.84517 0 47799 -515.84517 -515.84517 -0.0079202509 -0.063087609 0.034161045 0.0051658118 -515.84517 0 Loop time of 0.336047 on 1 procs for 271 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.84516347 -515.845170815 -515.845170815 Force two-norm initial, final = 0.105523 6.60188e-05 Force max component initial, final = 0.0723878 4.98254e-05 Final line search alpha, max atom move = 1 4.98254e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29735 | 0.29735 | 0.29735 | 0.0 | 88.48 Neigh | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.28 Comm | 0.0088918 | 0.0088918 | 0.0088918 | 0.0 | 2.65 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.08 Other | | 0.02856 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 47799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47799 -515.83792 -515.83792 10.9748 -90.213761 90.538918 32.599244 -515.83792 0 47800 -515.83793 -515.83793 -17.902339 -16.589738 -14.027885 -23.089394 -515.83793 0 47900 -515.83793 -515.83793 0.58214325 0.68740185 0.80122283 0.25780507 -515.83793 0 47954 -515.83793 -515.83793 0.090143314 0.056792408 0.050619947 0.16301759 -515.83793 0 Loop time of 0.194227 on 1 procs for 155 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.837922162 -515.837929979 -515.837929979 Force two-norm initial, final = 0.104709 0.000144535 Force max component initial, final = 0.0715027 0.000128742 Final line search alpha, max atom move = 1 0.000128742 Iterations, force evaluations = 155 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17116 | 0.17116 | 0.17116 | 0.0 | 88.12 Neigh | 0.001435 | 0.001435 | 0.001435 | 0.0 | 0.74 Comm | 0.0051429 | 0.0051429 | 0.0051429 | 0.0 | 2.65 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.09 Other | | 0.01628 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 47954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47954 -515.8303 -515.8303 11.921947 -88.369161 89.531415 34.603587 -515.8303 0 48000 -515.83031 -515.83031 -0.14193682 -1.7421484 1.2634814 0.052856579 -515.83031 0 48081 -515.83031 -515.83031 0.00017517263 -0.0015846623 -0.036733435 0.038843615 -515.83031 0 Loop time of 0.172112 on 1 procs for 127 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.830301208 -515.830309451 -515.830309451 Force two-norm initial, final = 0.103647 4.3543e-05 Force max component initial, final = 0.0707075 3.06766e-05 Final line search alpha, max atom move = 1 3.06766e-05 Iterations, force evaluations = 127 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15219 | 0.15219 | 0.15219 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004451 | 0.004451 | 0.004451 | 0.0 | 2.59 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.09 Other | | 0.0153 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48081 -515.82234 -515.82234 12.663382 -86.496964 88.316066 36.171045 -515.82234 0 48100 -515.82235 -515.82235 1.1465187 1.3607499 1.9010485 0.17775759 -515.82235 0 48200 -515.82235 -515.82235 0.026513016 -0.19542267 0.2089209 0.066040816 -515.82235 0 48300 -515.82235 -515.82235 -0.033925269 0.060571147 -0.24561635 0.0832694 -515.82235 0 48400 -515.82235 -515.82235 -0.0050342324 -0.065194959 0.053505913 -0.0034136514 -515.82235 0 48500 -515.82235 -515.82235 0.00015215771 0.000175055 0.00019385375 8.7564384e-05 -515.82235 0 48532 -515.82235 -515.82235 2.796436e-06 5.1688653e-06 4.3849069e-06 -1.1644642e-06 -515.82235 0 Loop time of 0.584018 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 = -515.822341599 -515.822350255 -515.822350255 Force two-norm initial, final = 0.102399 1.15366e-08 Force max component initial, final = 0.0697483 4.08236e-09 Final line search alpha, max atom move = 1 4.08236e-09 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51712 | 0.51712 | 0.51712 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015456 | 0.015456 | 0.015456 | 0.0 | 2.65 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.10 Other | | 0.05077 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24888 ave 24888 max 24888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24888 Ave neighs/atom = 214.552 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 : 48532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48532 -515.81408 -515.81408 13.477299 -84.362526 87.121669 37.672754 -515.81408 0 48600 -515.81409 -515.81409 0.42548717 0.3735064 0.49817785 0.40477727 -515.81409 0 48700 -515.81409 -515.81409 -0.049451491 -0.044852982 -0.032252621 -0.071248869 -515.81409 0 48799 -515.81409 -515.81409 0.00053746357 0.0010701576 0.0029004336 -0.0023582005 -515.81409 0 Loop time of 0.335963 on 1 procs for 267 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.814084147 -515.814093187 -515.814093187 Force two-norm initial, final = 0.10104 3.12021e-06 Force max component initial, final = 0.0688056 2.29059e-06 Final line search alpha, max atom move = 1 2.29059e-06 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29762 | 0.29762 | 0.29762 | 0.0 | 88.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088522 | 0.0088522 | 0.0088522 | 0.0 | 2.63 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.08 Other | | 0.02918 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24888 ave 24888 max 24888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24888 Ave neighs/atom = 214.552 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 : 48799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48799 -515.80557 -515.80557 14.272849 -82.035162 85.793304 39.060406 -515.80557 0 48800 -515.80557 -515.80557 -22.414759 -23.023829 -16.63637 -27.584077 -515.80557 0 48900 -515.80558 -515.80558 -0.64397159 -0.37341567 -1.2596767 -0.29882238 -515.80558 0 49000 -515.80558 -515.80558 -0.20177153 -0.35661117 -0.10174855 -0.14695486 -515.80558 0 49100 -515.80558 -515.80558 -0.026211969 -0.0069538299 -0.044408822 -0.027273256 -515.80558 0 49200 -515.80558 -515.80558 -7.7549559e-05 0.0017405161 -0.0015424134 -0.00043075147 -515.80558 0 49300 -515.80558 -515.80558 6.6448836e-08 1.3244628e-07 9.4510526e-08 -2.7610301e-08 -515.80558 0 49362 -515.80558 -515.80558 -2.3025935e-09 -4.0992776e-09 2.0125668e-09 -4.8210698e-09 -515.80558 0 Loop time of 0.707477 on 1 procs for 563 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.805569331 -515.805578719 -515.805578719 Force two-norm initial, final = 0.0995093 9.60947e-12 Force max component initial, final = 0.0677571 3.80753e-12 Final line search alpha, max atom move = 1 3.80753e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62686 | 0.62686 | 0.62686 | 0.0 | 88.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018696 | 0.018696 | 0.018696 | 0.0 | 2.64 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.09 Other | | 0.06117 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24888 ave 24888 max 24888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24888 Ave neighs/atom = 214.552 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 : 49362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49362 -515.79684 -515.79684 15.048986 -79.522497 84.361876 40.307579 -515.79684 0 49400 -515.79685 -515.79685 -0.041623439 -0.17497141 0.56165717 -0.51155607 -515.79685 0 49500 -515.79685 -515.79685 0.011627391 0.025450718 0.016309807 -0.0068783525 -515.79685 0 49600 -515.79685 -515.79685 0.0012978192 0.0019073999 0.00071655433 0.0012695034 -515.79685 0 49700 -515.79685 -515.79685 0.00020606631 0.00028175061 0.00013938197 0.00019706633 -515.79685 0 49800 -515.79685 -515.79685 -2.4013284e-07 -3.0798824e-07 -2.3326443e-07 -1.7914584e-07 -515.79685 0 49882 -515.79685 -515.79685 8.3422008e-09 1.5736747e-08 2.1214464e-08 -1.1924609e-08 -515.79685 0 Loop time of 0.643379 on 1 procs for 520 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.796837194 -515.796846892 -515.796846892 Force two-norm initial, final = 0.0978233 3.04357e-11 Force max component initial, final = 0.0666272 1.67543e-11 Final line search alpha, max atom move = 1 1.67543e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57104 | 0.57104 | 0.57104 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01696 | 0.01696 | 0.01696 | 0.0 | 2.64 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.09 Other | | 0.05472 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24887 ave 24887 max 24887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24887 Ave neighs/atom = 214.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49882 -515.78793 -515.78793 15.807245 -76.828538 82.839652 41.41062 -515.78793 0 49900 -515.78794 -515.78794 -0.52901714 -0.072015692 0.14678217 -1.6618179 -515.78794 0 50000 -515.78794 -515.78794 0.054524685 -0.92378765 0.40276047 0.68460124 -515.78794 0 50100 -515.78794 -515.78794 -0.083986332 -0.31258704 -0.071084281 0.13171233 -515.78794 0 50200 -515.78794 -515.78794 -0.022095766 -0.063787549 0.059974298 -0.062474046 -515.78794 0 50300 -515.78794 -515.78794 -4.4505e-05 -4.1548579e-05 -5.4282932e-05 -3.768349e-05 -515.78794 0 50353 -515.78794 -515.78794 2.5299634e-06 -3.5104951e-06 -1.7948096e-06 1.2895195e-05 -515.78794 0 Loop time of 0.58169 on 1 procs for 471 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 = -515.787927264 -515.787937231 -515.787937231 Force two-norm initial, final = 0.0959887 2.12224e-08 Force max component initial, final = 0.0654257 1.01844e-08 Final line search alpha, max atom move = 1 1.01844e-08 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51519 | 0.51519 | 0.51519 | 0.0 | 88.57 Neigh | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.16 Comm | 0.015309 | 0.015309 | 0.015309 | 0.0 | 2.63 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.09 Other | | 0.04966 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24895 ave 24895 max 24895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24895 Ave neighs/atom = 214.612 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 : 50353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50353 -515.77888 -515.77888 16.534049 -73.976679 81.224927 42.353899 -515.77888 0 50400 -515.77889 -515.77889 -1.1081258 0.27749925 1.0720836 -4.6739602 -515.77889 0 50500 -515.77889 -515.77889 -0.0016925357 0.0058985083 -0.025180454 0.014204339 -515.77889 0 50600 -515.77889 -515.77889 0.010967934 0.017049435 0.012247351 0.0036070166 -515.77889 0 50700 -515.77889 -515.77889 7.8667093e-05 -0.00073733485 0.00040816492 0.00056517121 -515.77889 0 50800 -515.77889 -515.77889 -4.1302967e-08 -3.2991437e-08 -5.8614411e-08 -3.2303052e-08 -515.77889 0 50846 -515.77889 -515.77889 5.7496556e-09 -1.3930985e-08 -8.9094943e-10 3.2070901e-08 -515.77889 0 Loop time of 0.641243 on 1 procs for 493 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 = -515.778878435 -515.778888622 -515.778888622 Force two-norm initial, final = 0.0940115 3.68289e-11 Force max component initial, final = 0.0641511 2.53294e-11 Final line search alpha, max atom move = 1 2.53294e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56748 | 0.56748 | 0.56748 | 0.0 | 88.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017199 | 0.017199 | 0.017199 | 0.0 | 2.68 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.09 Other | | 0.05587 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24895 ave 24895 max 24895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24895 Ave neighs/atom = 214.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50846 -515.76973 -515.76973 17.225813 -70.9799 79.522993 43.134346 -515.76973 0 50900 -515.76974 -515.76974 0.011790657 0.070777489 -0.0065202554 -0.028885262 -515.76974 0 51000 -515.76974 -515.76974 0.13689278 0.36002762 -0.268454 0.31910471 -515.76974 0 51038 -515.76974 -515.76974 0.0016801871 -0.0046738463 -0.00021693748 0.0099313452 -515.76974 0 Loop time of 0.242572 on 1 procs for 192 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.769728832 -515.769739188 -515.769739188 Force two-norm initial, final = 0.0918994 1.32222e-05 Force max component initial, final = 0.0628076 7.84379e-06 Final line search alpha, max atom move = 1 7.84379e-06 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21527 | 0.21527 | 0.21527 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064211 | 0.0064211 | 0.0064211 | 0.0 | 2.65 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.09 Other | | 0.02061 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24895 ave 24895 max 24895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24895 Ave neighs/atom = 214.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51038 -515.76052 -515.76052 17.881407 -67.854097 77.735535 43.762785 -515.76052 0 51100 -515.76053 -515.76053 -1.2439995 0.53244457 -2.5553194 -1.7091236 -515.76053 0 51200 -515.76053 -515.76053 -1.0657863 -2.4860618 -0.15425397 -0.55704318 -515.76053 0 51300 -515.76053 -515.76053 -0.51501191 -0.0017051058 -0.77609827 -0.76723236 -515.76053 0 51400 -515.76053 -515.76053 -0.051628548 0.059331462 -0.19437656 -0.019840548 -515.76053 0 51425 -515.76053 -515.76053 -0.013835299 -0.024745667 0.0073068449 -0.024067075 -515.76053 0 Loop time of 0.492054 on 1 procs for 387 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.760515715 -515.760526194 -515.760526194 Force two-norm initial, final = 0.0896631 3.2378e-05 Force max component initial, final = 0.0613965 1.95454e-05 Final line search alpha, max atom move = 1 1.95454e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43664 | 0.43664 | 0.43664 | 0.0 | 88.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012905 | 0.012905 | 0.012905 | 0.0 | 2.62 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.09 Other | | 0.042 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24903 ave 24903 max 24903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24903 Ave neighs/atom = 214.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51425 -515.75128 -515.75128 18.481982 -64.619284 75.874538 44.190691 -515.75128 0 51500 -515.75129 -515.75129 -2.4301517 -3.8264228 -1.475726 -1.9883063 -515.75129 0 51600 -515.75129 -515.75129 -0.00092296154 0.006575827 -0.0094466658 0.00010195416 -515.75129 0 51700 -515.75129 -515.75129 -2.6804756e-05 -6.5113489e-05 -0.0001345407 0.00011923992 -515.75129 0 51800 -515.75129 -515.75129 4.1914286e-05 5.9026262e-05 1.9938077e-05 4.6778519e-05 -515.75129 0 51900 -515.75129 -515.75129 1.6806702e-08 3.1309119e-08 1.8401395e-08 7.0959048e-10 -515.75129 0 51923 -515.75129 -515.75129 -1.4703261e-08 -2.0172434e-08 -2.849203e-09 -2.1088146e-08 -515.75129 0 Loop time of 0.645651 on 1 procs for 498 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.751275422 -515.75128596 -515.75128596 Force two-norm initial, final = 0.0873048 2.33724e-11 Force max component initial, final = 0.0599274 1.66558e-11 Final line search alpha, max atom move = 1 1.66558e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57187 | 0.57187 | 0.57187 | 0.0 | 88.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017032 | 0.017032 | 0.017032 | 0.0 | 2.64 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.08 Other | | 0.0561 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51923 -515.74204 -515.74204 19.071313 -61.226305 73.919619 44.520625 -515.74204 0 52000 -515.74205 -515.74205 -0.25554878 -0.33081552 -0.24857016 -0.18726065 -515.74205 0 52100 -515.74205 -515.74205 0.00030822223 0.0022100825 -0.00045581849 -0.0008295973 -515.74205 0 52200 -515.74205 -515.74205 1.8363456e-06 1.1573108e-05 2.6669693e-07 -6.3307676e-06 -515.74205 0 52237 -515.74205 -515.74205 -8.4443382e-08 1.1036542e-05 -3.2263929e-05 2.0974057e-05 -515.74205 0 Loop time of 0.41308 on 1 procs for 314 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.74204325 -515.742053793 -515.742053793 Force two-norm initial, final = 0.0848213 3.19702e-08 Force max component initial, final = 0.0583841 2.54827e-08 Final line search alpha, max atom move = 1 2.54827e-08 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36567 | 0.36567 | 0.36567 | 0.0 | 88.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010917 | 0.010917 | 0.010917 | 0.0 | 2.64 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.09 Other | | 0.03605 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52237 -515.73285 -515.73285 19.61012 -57.752217 71.897925 44.684653 -515.73285 0 52300 -515.73286 -515.73286 1.4463741 1.6899116 1.3019716 1.347239 -515.73286 0 52400 -515.73286 -515.73286 0.29631356 0.19303968 0.35659418 0.33930682 -515.73286 0 52500 -515.73286 -515.73286 0.02518891 0.027756952 0.011145788 0.036663989 -515.73286 0 52600 -515.73286 -515.73286 -0.00032183576 -0.0001984271 -0.00051753584 -0.00024954435 -515.73286 0 52700 -515.73286 -515.73286 7.5260671e-08 7.8372394e-07 -1.3630307e-07 -4.2163886e-07 -515.73286 0 52713 -515.73286 -515.73286 -2.7840342e-08 1.5312728e-08 1.8653419e-08 -1.1748717e-07 -515.73286 0 Loop time of 0.594191 on 1 procs for 476 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 = -515.732853408 -515.732863907 -515.732863907 Force two-norm initial, final = 0.0822437 1.29879e-10 Force max component initial, final = 0.056788 9.27962e-11 Final line search alpha, max atom move = 1 9.27962e-11 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52492 | 0.52492 | 0.52492 | 0.0 | 88.34 Neigh | 0.0028498 | 0.0028498 | 0.0028498 | 0.0 | 0.48 Comm | 0.0158 | 0.0158 | 0.0158 | 0.0 | 2.66 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.08 Other | | 0.05 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 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 : 52713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52713 -515.72374 -515.72374 20.104177 -54.190482 69.805002 44.698011 -515.72374 0 52800 -515.72375 -515.72375 -0.70232614 -0.53231413 -0.6756079 -0.89905638 -515.72375 0 52900 -515.72375 -515.72375 -0.00039930627 -0.00088659416 -0.0013295731 0.0010182484 -515.72375 0 53000 -515.72375 -515.72375 -8.0822558e-05 -0.00018904895 -0.00013892822 8.5509487e-05 -515.72375 0 53100 -515.72375 -515.72375 -1.0218967e-06 -1.4108134e-06 -3.010732e-07 -1.3538035e-06 -515.72375 0 53146 -515.72375 -515.72375 -4.8246599e-08 -7.034315e-08 -1.9438416e-08 -5.4958231e-08 -515.72375 0 Loop time of 0.564997 on 1 procs for 433 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.723738956 -515.723749358 -515.723749358 Force two-norm initial, final = 0.0795717 7.64848e-11 Force max component initial, final = 0.0551357 5.5563e-11 Final line search alpha, max atom move = 1 5.5563e-11 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49818 | 0.49818 | 0.49818 | 0.0 | 88.17 Neigh | 0.0022812 | 0.0022812 | 0.0022812 | 0.0 | 0.40 Comm | 0.014971 | 0.014971 | 0.014971 | 0.0 | 2.65 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.09 Other | | 0.04897 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24918 ave 24918 max 24918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24918 Ave neighs/atom = 214.81 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 : 53146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53146 -515.71473 -515.71473 20.541635 -50.561399 67.643039 44.543266 -515.71473 0 53200 -515.71474 -515.71474 0.52570011 -1.9627138 -0.72597413 4.2657882 -515.71474 0 53300 -515.71474 -515.71474 -0.0040276446 -0.0041984254 -0.019717407 0.011832899 -515.71474 0 53400 -515.71474 -515.71474 -0.00076382382 -0.0026607224 -0.0016304547 0.0019997057 -515.71474 0 53500 -515.71474 -515.71474 -7.3086743e-06 -0.0007386658 0.0007384889 -2.174912e-05 -515.71474 0 53570 -515.71474 -515.71474 1.1448068e-07 1.2708954e-07 1.3575408e-07 8.0598434e-08 -515.71474 0 Loop time of 0.510869 on 1 procs for 424 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.714731687 -515.714741936 -515.714741936 Force two-norm initial, final = 0.0768094 2.75579e-10 Force max component initial, final = 0.0534288 1.07226e-10 Final line search alpha, max atom move = 1 1.07226e-10 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45184 | 0.45184 | 0.45184 | 0.0 | 88.44 Neigh | 0.0023391 | 0.0023391 | 0.0023391 | 0.0 | 0.46 Comm | 0.013553 | 0.013553 | 0.013553 | 0.0 | 2.65 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.08 Other | | 0.04262 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24918 ave 24918 max 24918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24918 Ave neighs/atom = 214.81 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 : 53570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53570 -515.70586 -515.70586 20.922781 -46.878811 65.417863 44.22929 -515.70586 0 53600 -515.70587 -515.70587 0.554281 2.4495846 -3.7327917 2.9460501 -515.70587 0 53700 -515.70587 -515.70587 0.0052803704 -0.014812782 0.036173801 -0.0055199076 -515.70587 0 53737 -515.70587 -515.70587 0.043893866 0.088483209 -0.014708084 0.057906472 -515.70587 0 Loop time of 0.21937 on 1 procs for 167 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 = -515.705862041 -515.705872085 -515.705872085 Force two-norm initial, final = 0.0739702 8.53269e-05 Force max component initial, final = 0.0516719 6.98932e-05 Final line search alpha, max atom move = 1 6.98932e-05 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19303 | 0.19303 | 0.19303 | 0.0 | 87.99 Neigh | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.54 Comm | 0.0058391 | 0.0058391 | 0.0058391 | 0.0 | 2.66 Output | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.02 Modify | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.08 Other | | 0.01911 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24918 ave 24918 max 24918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24918 Ave neighs/atom = 214.81 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53737 -515.69716 -515.69716 21.289526 -43.065688 63.117502 43.816764 -515.69716 0 53800 -515.69717 -515.69717 -0.86717176 -1.3265182 -1.9991577 0.72416065 -515.69717 0 53900 -515.69717 -515.69717 -0.93420846 0.507591 -1.4355853 -1.874631 -515.69717 0 54000 -515.69717 -515.69717 -0.10408944 -0.11301056 0.18316407 -0.38242184 -515.69717 0 54100 -515.69717 -515.69717 0.0011760049 -0.014353815 -0.015112006 0.032993836 -515.69717 0 54200 -515.69717 -515.69717 0.00011774188 -0.0016322806 0.00036553029 0.0016199759 -515.69717 0 54300 -515.69717 -515.69717 1.4633146e-05 8.8286845e-05 -5.5562699e-05 1.1175291e-05 -515.69717 0 54359 -515.69717 -515.69717 -3.3940392e-08 -3.7992649e-08 -9.0359893e-08 2.6531367e-08 -515.69717 0 Loop time of 0.771378 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 = -515.697159047 -515.697168837 -515.697168837 Force two-norm initial, final = 0.0710422 3.39133e-10 Force max component initial, final = 0.0498556 7.7339e-11 Final line search alpha, max atom move = 1 7.7339e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68305 | 0.68305 | 0.68305 | 0.0 | 88.55 Neigh | 0.0018361 | 0.0018361 | 0.0018361 | 0.0 | 0.24 Comm | 0.020423 | 0.020423 | 0.020423 | 0.0 | 2.65 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.09 Other | | 0.06524 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24918 ave 24918 max 24918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24918 Ave neighs/atom = 214.81 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 : 54359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54359 -515.68865 -515.68865 21.508339 -39.397865 60.788799 43.134082 -515.68865 0 54400 -515.68866 -515.68866 -1.5009787 -2.9660198 -0.81447845 -0.72243803 -515.68866 0 54500 -515.68866 -515.68866 -0.15215735 0.067138592 -0.1223568 -0.40125383 -515.68866 0 54600 -515.68866 -515.68866 -0.031917368 0.13221254 -0.081610222 -0.14635442 -515.68866 0 54700 -515.68866 -515.68866 0.025778081 -0.045306058 0.10069252 0.021947788 -515.68866 0 54800 -515.68866 -515.68866 -0.00010347475 0.00018534144 0.00020418702 -0.00069995271 -515.68866 0 54900 -515.68866 -515.68866 -6.0046751e-07 -5.5104813e-07 -1.1929362e-06 -5.7418161e-08 -515.68866 0 54954 -515.68866 -515.68866 4.3965401e-09 -6.6911371e-09 -7.5626941e-09 2.7443452e-08 -515.68866 0 Loop time of 0.774395 on 1 procs for 595 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.688650279 -515.688659766 -515.688659766 Force two-norm initial, final = 0.0680928 4.3419e-11 Force max component initial, final = 0.0480168 2.16775e-11 Final line search alpha, max atom move = 1 2.16775e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68326 | 0.68326 | 0.68326 | 0.0 | 88.23 Neigh | 0.002867 | 0.002867 | 0.002867 | 0.0 | 0.37 Comm | 0.020509 | 0.020509 | 0.020509 | 0.0 | 2.65 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.08 Other | | 0.06699 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24918 ave 24918 max 24918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24918 Ave neighs/atom = 214.81 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 : 54954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54954 -515.68036 -515.68036 21.707546 -35.624543 58.389946 42.357233 -515.68036 0 55000 -515.68037 -515.68037 0.29530402 2.3839191 -1.9276645 0.42965744 -515.68037 0 55100 -515.68037 -515.68037 0.37492603 -0.86196827 0.40689114 1.5798552 -515.68037 0 55200 -515.68037 -515.68037 -0.46173357 -0.51703568 -0.66986325 -0.19830177 -515.68037 0 55300 -515.68037 -515.68037 -0.050465302 0.023782249 -0.13008262 -0.045095534 -515.68037 0 55400 -515.68037 -515.68037 -0.00066480409 -0.0011222489 -0.0002045556 -0.00066760773 -515.68037 0 55470 -515.68037 -515.68037 -2.1990135e-06 -3.48456e-05 1.0587959e-06 2.7189763e-05 -515.68037 0 Loop time of 0.669854 on 1 procs for 516 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 = -515.680361804 -515.680370945 -515.680370945 Force two-norm initial, final = 0.0650718 4.46323e-08 Force max component initial, final = 0.0461226 2.75257e-08 Final line search alpha, max atom move = 1 2.75257e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58946 | 0.58946 | 0.58946 | 0.0 | 88.00 Neigh | 0.0042508 | 0.0042508 | 0.0042508 | 0.0 | 0.63 Comm | 0.017842 | 0.017842 | 0.017842 | 0.0 | 2.66 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.08 Other | | 0.05763 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24924 ave 24924 max 24924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24924 Ave neighs/atom = 214.862 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55470 -515.67232 -515.67232 21.816484 -31.917313 55.936344 41.430422 -515.67232 0 55500 -515.67233 -515.67233 3.1255254 3.7415729 0.049845199 5.585158 -515.67233 0 55600 -515.67233 -515.67233 0.70571534 1.1151196 0.1314076 0.87061878 -515.67233 0 55700 -515.67233 -515.67233 0.56196446 1.032378 0.61291915 0.040596243 -515.67233 0 55800 -515.67233 -515.67233 0.39829175 0.64854466 0.45504905 0.091281537 -515.67233 0 55900 -515.67233 -515.67233 -0.00070837358 0.00076337548 -0.0017673614 -0.0011211348 -515.67233 0 56000 -515.67233 -515.67233 2.4971835e-05 9.324205e-05 -0.00023551646 0.00021718991 -515.67233 0 56002 -515.67233 -515.67233 -1.9210864e-05 -3.8939546e-05 -1.2114391e-05 -6.5786538e-06 -515.67233 0 Loop time of 0.666513 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 = -515.672318225 -515.672326977 -515.672326977 Force two-norm initial, final = 0.0620296 4.71624e-08 Force max component initial, final = 0.0441852 3.076e-08 Final line search alpha, max atom move = 1 3.076e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5891 | 0.5891 | 0.5891 | 0.0 | 88.38 Neigh | 0.0029819 | 0.0029819 | 0.0029819 | 0.0 | 0.45 Comm | 0.017537 | 0.017537 | 0.017537 | 0.0 | 2.63 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.09 Other | | 0.05618 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24924 ave 24924 max 24924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24924 Ave neighs/atom = 214.862 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56002 -515.66454 -515.66454 21.796163 -28.377452 53.425057 40.340883 -515.66454 0 56100 -515.66455 -515.66455 1.8890259 1.7744398 2.6239933 1.2686444 -515.66455 0 56200 -515.66455 -515.66455 0.7057671 0.72804606 0.85441685 0.53483839 -515.66455 0 56300 -515.66455 -515.66455 0.67111814 0.72588415 0.77102186 0.5164484 -515.66455 0 56400 -515.66455 -515.66455 -0.0013979594 0.040426707 -0.034539407 -0.010081178 -515.66455 0 56404 -515.66455 -515.66455 -0.00031042445 -0.0047305489 0.00083777017 0.0029615054 -515.66455 0 Loop time of 0.477427 on 1 procs for 402 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.664542886 -515.664551209 -515.664551209 Force two-norm initial, final = 0.0589866 1.1879e-05 Force max component initial, final = 0.042202 3.73691e-06 Final line search alpha, max atom move = 1 3.73691e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42306 | 0.42306 | 0.42306 | 0.0 | 88.61 Neigh | 0.0018539 | 0.0018539 | 0.0018539 | 0.0 | 0.39 Comm | 0.012519 | 0.012519 | 0.012519 | 0.0 | 2.62 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.09 Other | | 0.03948 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24916 ave 24916 max 24916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24916 Ave neighs/atom = 214.793 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56404 -515.65706 -515.65706 21.644923 -25.009167 50.856714 39.087223 -515.65706 0 56500 -515.65707 -515.65707 0.66678548 -0.34048073 0.89927615 1.441561 -515.65707 0 56600 -515.65707 -515.65707 0.73250378 0.7007627 0.52105124 0.97569739 -515.65707 0 56700 -515.65707 -515.65707 0.18713233 -0.041344946 0.3849702 0.21777174 -515.65707 0 56800 -515.65707 -515.65707 0.030476967 0.027118103 0.031340185 0.032972614 -515.65707 0 56900 -515.65707 -515.65707 0.0026916918 0.0033574131 0.0038299092 0.00088775319 -515.65707 0 57000 -515.65707 -515.65707 1.0016189e-05 1.2171275e-05 9.4720059e-06 8.4052855e-06 -515.65707 0 57081 -515.65707 -515.65707 -3.5490516e-07 -2.9320135e-07 -3.4434294e-07 -4.2717119e-07 -515.65707 0 Loop time of 0.876557 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.657057931 -515.657065788 -515.657065788 Force two-norm initial, final = 0.0559357 6.71135e-10 Force max component initial, final = 0.0401738 3.37441e-10 Final line search alpha, max atom move = 1 3.37441e-10 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77402 | 0.77402 | 0.77402 | 0.0 | 88.30 Neigh | 0.0028124 | 0.0028124 | 0.0028124 | 0.0 | 0.32 Comm | 0.023181 | 0.023181 | 0.023181 | 0.0 | 2.64 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.08 Other | | 0.07569 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24916 ave 24916 max 24916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24916 Ave neighs/atom = 214.793 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57081 -515.64988 -515.64988 21.359721 -21.82154 48.231758 37.668944 -515.64988 0 57100 -515.64989 -515.64989 -1.8233443 -3.979066 0.71931949 -2.2102866 -515.64989 0 57200 -515.64989 -515.64989 -1.7109605 -0.4678953 -1.8546407 -2.8103455 -515.64989 0 57300 -515.64989 -515.64989 -0.28532988 -0.56909979 -0.58513869 0.29824885 -515.64989 0 57400 -515.64989 -515.64989 -0.071487243 0.05690324 -0.28354612 0.012181148 -515.64989 0 57500 -515.64989 -515.64989 0.00014165602 -0.010087194 0.010487421 2.4741029e-05 -515.64989 0 57600 -515.64989 -515.64989 -1.7182382e-07 -9.874918e-06 1.536095e-05 -6.0015034e-06 -515.64989 0 57700 -515.64989 -515.64989 -1.3425976e-07 -3.8904867e-08 -1.1584147e-07 -2.4803294e-07 -515.64989 0 57717 -515.64989 -515.64989 7.2604228e-08 1.2380356e-07 -2.1880377e-08 1.1588951e-07 -515.64989 0 Loop time of 0.775909 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 = -515.649884273 -515.649891627 -515.649891627 Force two-norm initial, final = 0.0528704 1.37719e-10 Force max component initial, final = 0.0381008 9.78014e-11 Final line search alpha, max atom move = 1 9.78014e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68735 | 0.68735 | 0.68735 | 0.0 | 88.59 Neigh | 0.001833 | 0.001833 | 0.001833 | 0.0 | 0.24 Comm | 0.02037 | 0.02037 | 0.02037 | 0.0 | 2.63 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.08 Other | | 0.06555 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24932 ave 24932 max 24932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24932 Ave neighs/atom = 214.931 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57717 -515.64304 -515.64304 20.901296 -18.939238 45.551452 36.091673 -515.64304 0 57800 -515.64305 -515.64305 -0.80953236 -2.1844463 -0.23563804 -0.008512699 -515.64305 0 57900 -515.64305 -515.64305 -0.7012783 -0.51362856 -0.87989843 -0.7103079 -515.64305 0 58000 -515.64305 -515.64305 -0.1237013 0.080852462 -0.32237218 -0.12958419 -515.64305 0 58100 -515.64305 -515.64305 0.011234851 -0.078386155 0.057639599 0.054451107 -515.64305 0 58200 -515.64305 -515.64305 0.0002096897 0.00061041097 -0.00021046537 0.00022912351 -515.64305 0 58207 -515.64305 -515.64305 -1.2997091e-05 6.7341093e-06 -1.9516954e-05 -2.6208429e-05 -515.64305 0 Loop time of 0.636343 on 1 procs for 490 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.643041739 -515.643048562 -515.643048562 Force two-norm initial, final = 0.0498153 7.68627e-08 Force max component initial, final = 0.035984 2.07037e-08 Final line search alpha, max atom move = 1 2.07037e-08 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56101 | 0.56101 | 0.56101 | 0.0 | 88.16 Neigh | 0.0029671 | 0.0029671 | 0.0029671 | 0.0 | 0.47 Comm | 0.016855 | 0.016855 | 0.016855 | 0.0 | 2.65 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.08 Other | | 0.05487 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24932 ave 24932 max 24932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24932 Ave neighs/atom = 214.931 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58207 -515.63655 -515.63655 20.267426 -16.367271 42.816801 34.352749 -515.63655 0 58300 -515.63656 -515.63656 0.24247432 0.90436605 -0.0018830511 -0.17506003 -515.63656 0 58400 -515.63656 -515.63656 0.064685163 0.0094408859 0.10858492 0.076029687 -515.63656 0 58500 -515.63656 -515.63656 0.080274615 0.12313607 0.069984536 0.047703241 -515.63656 0 58600 -515.63656 -515.63656 2.438927e-05 0.00079164439 -0.0013794604 0.00066098381 -515.63656 0 58700 -515.63656 -515.63656 -2.6610642e-08 9.7154803e-08 -2.2680208e-07 4.9815347e-08 -515.63656 0 58739 -515.63656 -515.63656 -2.2807354e-08 -8.3602696e-09 -1.3166931e-08 -4.689486e-08 -515.63656 0 Loop time of 0.671274 on 1 procs for 532 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.636549217 -515.636555487 -515.636555487 Force two-norm initial, final = 0.0467548 4.32777e-11 Force max component initial, final = 0.0338242 3.70458e-11 Final line search alpha, max atom move = 1 3.70458e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59363 | 0.59363 | 0.59363 | 0.0 | 88.43 Neigh | 0.0018342 | 0.0018342 | 0.0018342 | 0.0 | 0.27 Comm | 0.017868 | 0.017868 | 0.017868 | 0.0 | 2.66 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.08 Other | | 0.05729 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24932 ave 24932 max 24932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24932 Ave neighs/atom = 214.931 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58739 -515.63042 -515.63042 19.470706 -14.079167 40.029967 32.461317 -515.63042 0 58800 -515.63043 -515.63043 -1.020179 -0.24922421 -1.3424496 -1.4688631 -515.63043 0 58900 -515.63043 -515.63043 0.065113021 0.095176416 -0.21706591 0.31722856 -515.63043 0 59000 -515.63043 -515.63043 0.25374116 0.061248476 0.34249633 0.35747869 -515.63043 0 59100 -515.63043 -515.63043 0.071468136 0.083116078 0.066561242 0.064727089 -515.63043 0 59200 -515.63043 -515.63043 8.4056674e-05 0.0010100961 -0.00083007826 7.2152227e-05 -515.63043 0 59241 -515.63043 -515.63043 -7.1143757e-05 -2.919937e-05 -9.2590433e-05 -9.1641466e-05 -515.63043 0 Loop time of 0.629699 on 1 procs for 502 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.630424605 -515.630430305 -515.630430305 Force two-norm initial, final = 0.0436742 1.07046e-07 Force max component initial, final = 0.031623 7.31451e-08 Final line search alpha, max atom move = 1 7.31451e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55622 | 0.55622 | 0.55622 | 0.0 | 88.33 Neigh | 0.0028076 | 0.0028076 | 0.0028076 | 0.0 | 0.45 Comm | 0.016583 | 0.016583 | 0.016583 | 0.0 | 2.63 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.09 Other | | 0.05341 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24924 ave 24924 max 24924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24924 Ave neighs/atom = 214.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59241 -515.62468 -515.62468 18.525219 -12.054898 37.196772 30.433784 -515.62468 0 59300 -515.62469 -515.62469 -0.61971509 -2.697132 -1.0635272 1.9015139 -515.62469 0 59400 -515.62469 -515.62469 -0.55137957 -0.92167391 0.02090138 -0.75336617 -515.62469 0 59500 -515.62469 -515.62469 -0.16692791 -0.19016432 0.21190601 -0.52252542 -515.62469 0 59600 -515.62469 -515.62469 -0.023288383 -0.09798381 -0.072738262 0.10085692 -515.62469 0 59700 -515.62469 -515.62469 0.00063643547 0.0011944385 0.0012836871 -0.0005688192 -515.62469 0 59800 -515.62469 -515.62469 -1.8648437e-07 -4.8984599e-07 -8.5318459e-07 7.8357748e-07 -515.62469 0 59900 -515.62469 -515.62469 4.3044912e-12 -3.7070441e-08 -2.9715594e-09 4.0054913e-08 -515.62469 0 59901 -515.62469 -515.62469 -2.7892383e-09 -8.8846192e-10 -1.3963391e-09 -6.0829139e-09 -515.62469 0 Loop time of 0.832062 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 = -515.624684754 -515.624689877 -515.624689877 Force two-norm initial, final = 0.0405695 1.25637e-11 Force max component initial, final = 0.0293852 4.80548e-12 Final line search alpha, max atom move = 1 4.80548e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73514 | 0.73514 | 0.73514 | 0.0 | 88.35 Neigh | 0.0028384 | 0.0028384 | 0.0028384 | 0.0 | 0.34 Comm | 0.021842 | 0.021842 | 0.021842 | 0.0 | 2.63 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.09 Other | | 0.07134 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24924 ave 24924 max 24924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24924 Ave neighs/atom = 214.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59901 -515.61935 -515.61935 17.447572 -10.270691 34.323852 28.289554 -515.61935 0 60000 -515.61935 -515.61935 -0.54992447 0.29529954 -0.47388478 -1.4711882 -515.61935 0 60100 -515.61935 -515.61935 -0.37724148 -0.054222615 -0.36660194 -0.7108999 -515.61935 0 60200 -515.61935 -515.61935 -0.023567181 0.015653266 -0.028704295 -0.057650515 -515.61935 0 60300 -515.61935 -515.61935 -0.00010651707 0.00040144984 0.0010724438 -0.0017934449 -515.61935 0 60400 -515.61935 -515.61935 -5.373224e-07 2.5590267e-05 -4.0910664e-05 1.3708429e-05 -515.61935 0 60409 -515.61935 -515.61935 9.1235023e-06 -3.1750975e-06 3.3803288e-05 -3.257683e-06 -515.61935 0 Loop time of 0.645146 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.619345421 -515.619349973 -515.619349973 Force two-norm initial, final = 0.0374405 2.85914e-08 Force max component initial, final = 0.027116 2.67048e-08 Final line search alpha, max atom move = 1 2.67048e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57116 | 0.57116 | 0.57116 | 0.0 | 88.53 Neigh | 0.001791 | 0.001791 | 0.001791 | 0.0 | 0.28 Comm | 0.016891 | 0.016891 | 0.016891 | 0.0 | 2.62 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.09 Other | | 0.05463 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24924 ave 24924 max 24924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24924 Ave neighs/atom = 214.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60409 -515.61442 -515.61442 16.250569 -8.7044564 31.415199 26.040965 -515.61442 0 60500 -515.61443 -515.61443 -1.1839923 -1.3309284 -1.6423883 -0.57866023 -515.61443 0 60600 -515.61443 -515.61443 -0.32738948 -0.065649038 -0.72870429 -0.18781511 -515.61443 0 60700 -515.61443 -515.61443 -0.063389118 -0.21027502 -0.0024671344 0.0225748 -515.61443 0 60752 -515.61443 -515.61443 -0.030397364 -0.078070491 0.026525061 -0.039646661 -515.61443 0 Loop time of 0.443802 on 1 procs for 343 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 = -515.614421228 -515.614425221 -515.614425221 Force two-norm initial, final = 0.0342847 8.74675e-05 Force max component initial, final = 0.0248184 6.16776e-05 Final line search alpha, max atom move = 1 6.16776e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38979 | 0.38979 | 0.38979 | 0.0 | 87.83 Neigh | 0.0027871 | 0.0027871 | 0.0027871 | 0.0 | 0.63 Comm | 0.011916 | 0.011916 | 0.011916 | 0.0 | 2.69 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.09 Other | | 0.03887 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24924 ave 24924 max 24924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24924 Ave neighs/atom = 214.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60752 -515.60993 -515.60993 14.915947 -7.4121823 28.499663 23.66036 -515.60993 0 60800 -515.60993 -515.60993 -0.14427402 -0.23304831 -0.44627277 0.24649903 -515.60993 0 60900 -515.60993 -515.60993 -0.0066382552 0.055996511 0.0087649774 -0.084676254 -515.60993 0 61000 -515.60993 -515.60993 -0.070971751 -0.0074558897 -0.12980071 -0.075658654 -515.60993 0 61100 -515.60993 -515.60993 -0.00029030965 -0.0051911949 0.0044787247 -0.00015845869 -515.60993 0 61200 -515.60993 -515.60993 -3.0066673e-07 -1.2268005e-06 -6.9422684e-07 1.0190272e-06 -515.60993 0 61287 -515.60993 -515.60993 2.353264e-09 -3.9515191e-09 9.9044806e-09 1.1068303e-09 -515.60993 0 Loop time of 0.678793 on 1 procs for 535 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.609925627 -515.609929081 -515.609929081 Force two-norm initial, final = 0.031109 1.80083e-11 Force max component initial, final = 0.0225153 7.82477e-12 Final line search alpha, max atom move = 1 7.82477e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59891 | 0.59891 | 0.59891 | 0.0 | 88.23 Neigh | 0.0028882 | 0.0028882 | 0.0028882 | 0.0 | 0.43 Comm | 0.018236 | 0.018236 | 0.018236 | 0.0 | 2.69 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.09 Other | | 0.05808 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24908 ave 24908 max 24908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24908 Ave neighs/atom = 214.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61287 -515.60587 -515.60587 13.550303 -6.137612 25.503685 21.284836 -515.60587 0 61300 -515.60587 -515.60587 -0.70987801 1.2625714 3.3026855 -6.6948909 -515.60587 0 61400 -515.60587 -515.60587 -0.094221409 0.012375313 -0.64847031 0.35343077 -515.60587 0 61500 -515.60587 -515.60587 -0.1840485 -0.29908232 -0.096785399 -0.15627778 -515.60587 0 61600 -515.60587 -515.60587 -0.015774411 -0.014656578 -0.0131324 -0.019534256 -515.60587 0 61700 -515.60587 -515.60587 -9.2273093e-07 -2.2003441e-05 -2.1636299e-05 4.0871546e-05 -515.60587 0 61800 -515.60587 -515.60587 2.3253889e-07 2.5173707e-07 1.7396692e-07 2.7191268e-07 -515.60587 0 61825 -515.60587 -515.60587 -4.4163281e-08 -5.6011338e-08 -1.6559347e-09 -7.482257e-08 -515.60587 0 Loop time of 0.705039 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.605870852 -515.605873802 -515.605873802 Force two-norm initial, final = 0.0278953 7.46576e-11 Force max component initial, final = 0.0201486 5.91121e-11 Final line search alpha, max atom move = 1 5.91121e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62142 | 0.62142 | 0.62142 | 0.0 | 88.14 Neigh | 0.0022881 | 0.0022881 | 0.0022881 | 0.0 | 0.32 Comm | 0.01882 | 0.01882 | 0.01882 | 0.0 | 2.67 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.09 Other | | 0.06175 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 61825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61825 -515.60227 -515.60227 12.075635 -5.0925831 22.510511 18.808976 -515.60227 0 61900 -515.60227 -515.60227 -0.0077881169 -0.029759751 0.17313506 -0.16673966 -515.60227 0 61969 -515.60227 -515.60227 0.023025706 0.053997315 0.020152231 -0.0050724264 -515.60227 0 Loop time of 0.174581 on 1 procs for 144 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.60226792 -515.602270401 -515.602270401 Force two-norm initial, final = 0.0246728 4.58818e-05 Force max component initial, final = 0.0177841 4.26602e-05 Final line search alpha, max atom move = 1 4.26602e-05 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15246 | 0.15246 | 0.15246 | 0.0 | 87.33 Neigh | 0.0028498 | 0.0028498 | 0.0028498 | 0.0 | 1.63 Comm | 0.004669 | 0.004669 | 0.004669 | 0.0 | 2.67 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.01 Modify | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.08 Other | | 0.01444 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 61969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61969 -515.59913 -515.59913 10.559462 -4.1234079 19.517688 16.284106 -515.59913 0 62000 -515.59913 -515.59913 -0.49825465 -0.77783494 -0.35430541 -0.36262359 -515.59913 0 62100 -515.59913 -515.59913 0.047126915 0.037720969 0.065542732 0.038117045 -515.59913 0 62200 -515.59913 -515.59913 -0.00040958998 0.0015108364 -0.0037938089 0.0010542026 -515.59913 0 62300 -515.59913 -515.59913 -2.3019598e-06 -6.645116e-06 6.3822141e-06 -6.6429775e-06 -515.59913 0 62363 -515.59913 -515.59913 -3.5770827e-08 7.499115e-07 -7.3028007e-07 -1.269439e-07 -515.59913 0 Loop time of 0.504992 on 1 procs for 394 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.599126584 -515.599128643 -515.599128643 Force two-norm initial, final = 0.0214451 1.04407e-09 Force max component initial, final = 0.0154198 5.92466e-10 Final line search alpha, max atom move = 1 5.92466e-10 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44532 | 0.44532 | 0.44532 | 0.0 | 88.18 Neigh | 0.0028019 | 0.0028019 | 0.0028019 | 0.0 | 0.55 Comm | 0.013337 | 0.013337 | 0.013337 | 0.0 | 2.64 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.09 Other | | 0.043 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 62363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62363 -515.59646 -515.59646 8.9464009 -3.3700132 16.467966 13.74125 -515.59646 0 62400 -515.59646 -515.59646 -1.0043944 -1.1521852 0.91429114 -2.7752893 -515.59646 0 62500 -515.59646 -515.59646 0.038769978 -0.019759218 0.13694331 -0.00087415298 -515.59646 0 62600 -515.59646 -515.59646 0.0026782126 0.0048897117 0.00091848143 0.0022264447 -515.59646 0 62700 -515.59646 -515.59646 0.00014639863 0.00011411175 0.00018643592 0.00013864822 -515.59646 0 62800 -515.59646 -515.59646 -1.5785323e-07 -7.9244939e-07 1.8658831e-07 1.3230138e-07 -515.59646 0 62890 -515.59646 -515.59646 -3.7710865e-09 -3.7226565e-09 -4.6796935e-09 -2.9109095e-09 -515.59646 0 Loop time of 0.68801 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 = -515.596455329 -515.596457014 -515.596457014 Force two-norm initial, final = 0.018217 8.47678e-12 Force max component initial, final = 0.0130105 3.69718e-12 Final line search alpha, max atom move = 1 3.69718e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6068 | 0.6068 | 0.6068 | 0.0 | 88.20 Neigh | 0.002805 | 0.002805 | 0.002805 | 0.0 | 0.41 Comm | 0.018341 | 0.018341 | 0.018341 | 0.0 | 2.67 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.09 Other | | 0.05934 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 62890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62890 -515.59426 -515.59426 7.3220819 -2.6446069 13.427059 11.183794 -515.59426 0 62900 -515.59426 -515.59426 0.43963472 3.8062076 -0.027239228 -2.4600642 -515.59426 0 63000 -515.59426 -515.59426 0.16035019 0.27025489 0.15335395 0.05744173 -515.59426 0 63100 -515.59426 -515.59426 0.000663743 -1.2086214e-05 0.00054006247 0.0014632528 -515.59426 0 63200 -515.59426 -515.59426 1.1962968e-07 3.0145188e-06 -6.5165139e-06 3.8608842e-06 -515.59426 0 63300 -515.59426 -515.59426 -2.7981843e-08 2.0643312e-07 2.0087572e-07 -4.9125437e-07 -515.59426 0 63307 -515.59426 -515.59426 2.573254e-08 3.0165944e-09 9.6413074e-09 6.4539718e-08 -515.59426 0 Loop time of 0.523293 on 1 procs for 417 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.594261345 -515.594262714 -515.594262714 Force two-norm initial, final = 0.015016 1.61342e-10 Force max component initial, final = 0.0106081 5.09897e-11 Final line search alpha, max atom move = 1 5.09897e-11 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46166 | 0.46166 | 0.46166 | 0.0 | 88.22 Neigh | 0.0028219 | 0.0028219 | 0.0028219 | 0.0 | 0.54 Comm | 0.013843 | 0.013843 | 0.013843 | 0.0 | 2.65 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.08 Other | | 0.0444 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24892 ave 24892 max 24892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24892 Ave neighs/atom = 214.586 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 : 63307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63307 -515.59255 -515.59255 5.6650978 -1.9928374 10.376052 8.6120791 -515.59255 0 63400 -515.59255 -515.59255 0.13533762 0.071672273 0.073990107 0.26035049 -515.59255 0 63500 -515.59255 -515.59255 0.0021882464 0.0016717184 0.0045236951 0.00036932565 -515.59255 0 63588 -515.59255 -515.59255 7.517376e-05 0.00017321991 -4.5284623e-05 9.7585989e-05 -515.59255 0 Loop time of 0.365269 on 1 procs for 281 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.592550533 -515.592551646 -515.592551646 Force two-norm initial, final = 0.0118607 1.66596e-07 Force max component initial, final = 0.00819764 1.36854e-07 Final line search alpha, max atom move = 1 1.36854e-07 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32237 | 0.32237 | 0.32237 | 0.0 | 88.26 Neigh | 0.001394 | 0.001394 | 0.001394 | 0.0 | 0.38 Comm | 0.0096736 | 0.0096736 | 0.0096736 | 0.0 | 2.65 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.08 Other | | 0.03148 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24884 ave 24884 max 24884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24884 Ave neighs/atom = 214.517 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 : 63588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63588 -515.59133 -515.59133 3.9724172 -1.4053275 7.3152716 6.0073076 -515.59133 0 63600 -515.59133 -515.59133 -2.0178627 -3.6804206 0.61416016 -2.9873276 -515.59133 0 63700 -515.59133 -515.59133 -0.026827402 -0.23191879 0.19162234 -0.040185756 -515.59133 0 63788 -515.59133 -515.59133 0.0076230438 0.0079642104 0.0067014575 0.0082034635 -515.59133 0 Loop time of 0.247929 on 1 procs for 200 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.591327513 -515.591328431 -515.591328431 Force two-norm initial, final = 0.00880067 1.04983e-05 Force max component initial, final = 0.00577948 6.48121e-06 Final line search alpha, max atom move = 1 6.48121e-06 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21895 | 0.21895 | 0.21895 | 0.0 | 88.31 Neigh | 0.0013909 | 0.0013909 | 0.0013909 | 0.0 | 0.56 Comm | 0.0065248 | 0.0065248 | 0.0065248 | 0.0 | 2.63 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.02 Modify | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.09 Other | | 0.0208 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24884 ave 24884 max 24884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24884 Ave neighs/atom = 214.517 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 : 63788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63788 -515.5906 -515.5906 2.2523566 -0.86570258 4.2528323 3.36994 -515.5906 0 63800 -515.5906 -515.5906 1.4372165 0.12341849 2.2645307 1.9237002 -515.5906 0 63900 -515.5906 -515.5906 0.038506266 0.033565566 0.092613772 -0.01066054 -515.5906 0 64000 -515.5906 -515.5906 6.9876814e-05 0.00042088311 -0.0001098547 -0.00010139797 -515.5906 0 64095 -515.5906 -515.5906 -6.6888307e-07 -3.8420263e-06 -2.0127999e-05 2.1963376e-05 -515.5906 0 Loop time of 0.381535 on 1 procs for 307 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.590595586 -515.590596376 -515.590596376 Force two-norm initial, final = 0.00601711 3.65135e-08 Force max component initial, final = 0.00335999 1.73524e-08 Final line search alpha, max atom move = 1 1.73524e-08 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3379 | 0.3379 | 0.3379 | 0.0 | 88.56 Neigh | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.25 Comm | 0.010066 | 0.010066 | 0.010066 | 0.0 | 2.64 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.08 Other | | 0.03227 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 64095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64095 -515.59036 -515.59036 0.49933637 -0.37253274 1.1732554 0.69728647 -515.59036 0 64100 -515.59036 -515.59036 1.8309527 3.1864411 1.3211953 0.98522163 -515.59036 0 64200 -515.59036 -515.59036 0.0081001804 -0.035459795 0.047538423 0.012221913 -515.59036 0 64300 -515.59036 -515.59036 0.0036381471 0.001112838 -0.0054223501 0.015223954 -515.59036 0 64400 -515.59036 -515.59036 0.00061953733 0.001176103 0.00014898301 0.00053352595 -515.59036 0 64500 -515.59036 -515.59036 -1.8450615e-05 -2.1757343e-05 -1.3834288e-05 -1.9760213e-05 -515.59036 0 64600 -515.59036 -515.59036 1.2453413e-08 1.7419956e-08 8.8149825e-09 1.1125299e-08 -515.59036 0 Loop time of 0.632384 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.590356724 -515.590357453 -515.590357453 Force two-norm initial, final = 0.00414863 2.49793e-11 Force max component initial, final = 0.00154945 1.37628e-11 Final line search alpha, max atom move = 1 1.37628e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56087 | 0.56087 | 0.56087 | 0.0 | 88.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016659 | 0.016659 | 0.016659 | 0.0 | 2.63 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.08 Other | | 0.05423 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 64600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64600 -515.59061 -515.59061 -1.2514653 0.11949575 -1.9002677 -1.9736241 -515.59061 0 64700 -515.59061 -515.59061 -0.069053259 -0.29363285 -0.013493958 0.099967027 -515.59061 0 64800 -515.59061 -515.59061 0.00023133149 0.00012679458 0.0014749682 -0.00090776836 -515.59061 0 64891 -515.59061 -515.59061 0.0005293003 0.00061085878 0.0004955234 0.00048151872 -515.59061 0 Loop time of 0.374172 on 1 procs for 291 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 = -515.590611561 -515.590612299 -515.590612299 Force two-norm initial, final = 0.00456232 9.27482e-07 Force max component initial, final = 0.00161283 4.82614e-07 Final line search alpha, max atom move = 1 4.82614e-07 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3316 | 0.3316 | 0.3316 | 0.0 | 88.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098383 | 0.0098383 | 0.0098383 | 0.0 | 2.63 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.08 Other | | 0.03237 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 64891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64891 -515.59136 -515.59136 -2.9933038 0.62508522 -4.9713294 -4.6336672 -515.59136 0 64900 -515.59136 -515.59136 -0.88727112 -1.0761065 -0.83207334 -0.75363348 -515.59136 0 64984 -515.59136 -515.59136 -0.0080181233 0.023491336 -0.030447912 -0.017097794 -515.59136 0 Loop time of 0.117771 on 1 procs for 93 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 = -515.5913594 -515.591360215 -515.591360215 Force two-norm initial, final = 0.00684894 4.76018e-05 Force max component initial, final = 0.00392764 2.40556e-05 Final line search alpha, max atom move = 1 2.40556e-05 Iterations, force evaluations = 93 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10318 | 0.10318 | 0.10318 | 0.0 | 87.61 Neigh | 0.0014563 | 0.0014563 | 0.0014563 | 0.0 | 1.24 Comm | 0.0031478 | 0.0031478 | 0.0031478 | 0.0 | 2.67 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.09 Other | | 0.009852 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24877 ave 24877 max 24877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24877 Ave neighs/atom = 214.457 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 : 64984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64984 -515.5926 -515.5926 -4.720213 1.188827 -8.0665459 -7.2829201 -515.5926 0 65000 -515.5926 -515.5926 -0.028961089 -2.0756129 2.6276819 -0.63895223 -515.5926 0 65100 -515.5926 -515.5926 0.034167568 -0.040937987 0.14019767 0.0032430196 -515.5926 0 65200 -515.5926 -515.5926 0.029258191 0.043795643 0.034005115 0.0099738141 -515.5926 0 65300 -515.5926 -515.5926 0.00053454658 0.0025358161 0.0033358195 -0.0042679959 -515.5926 0 65400 -515.5926 -515.5926 -7.4872644e-06 0.00016068091 -0.00018326809 1.2539176e-07 -515.5926 0 65469 -515.5926 -515.5926 -3.1890802e-09 -1.6194437e-08 -1.0132619e-08 1.6759816e-08 -515.5926 0 Loop time of 0.636405 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 = -515.592598202 -515.592599167 -515.592599167 Force two-norm initial, final = 0.00978077 9.87995e-11 Force max component initial, final = 0.00637303 2.59752e-11 Final line search alpha, max atom move = 1 2.59752e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5619 | 0.5619 | 0.5619 | 0.0 | 88.29 Neigh | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 0.23 Comm | 0.016876 | 0.016876 | 0.016876 | 0.0 | 2.65 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.08 Other | | 0.05555 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 65469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65469 -515.59432 -515.59432 -6.4056346 1.7531506 -11.09302 -9.8770348 -515.59432 0 65500 -515.59433 -515.59433 -0.13253584 1.1795191 0.21176879 -1.7888954 -515.59433 0 65542 -515.59433 -515.59433 -0.0078662626 0.067593093 -0.024474392 -0.066717489 -515.59433 0 Loop time of 0.0970421 on 1 procs for 73 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 = -515.594324625 -515.594325796 -515.594325796 Force two-norm initial, final = 0.0128605 0.000128288 Force max component initial, final = 0.00876408 5.34018e-05 Final line search alpha, max atom move = 1 5.34018e-05 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085763 | 0.085763 | 0.085763 | 0.0 | 88.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025747 | 0.0025747 | 0.0025747 | 0.0 | 2.65 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.08 Other | | 0.008599 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 65542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65542 -515.59653 -515.59653 -8.0871427 2.4603331 -14.166397 -12.555364 -515.59653 0 65600 -515.59654 -515.59654 -0.012193543 -0.09452619 0.16644955 -0.10850399 -515.59654 0 65700 -515.59654 -515.59654 -0.00087778922 -0.0016096417 0.0085626633 -0.0095863893 -515.59654 0 65800 -515.59654 -515.59654 -0.0012509926 -0.0011427429 0.0014366028 -0.0040468376 -515.59654 0 65900 -515.59654 -515.59654 1.7633276e-05 5.4982212e-05 -1.0295326e-05 8.2129438e-06 -515.59654 0 65934 -515.59654 -515.59654 5.6922695e-05 4.143404e-05 5.2198606e-05 7.7135438e-05 -515.59654 0 Loop time of 0.512786 on 1 procs for 392 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.596534014 -515.596535463 -515.596535463 Force two-norm initial, final = 0.0161065 8.14579e-08 Force max component initial, final = 0.0111922 6.09407e-08 Final line search alpha, max atom move = 1 6.09407e-08 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45274 | 0.45274 | 0.45274 | 0.0 | 88.29 Neigh | 0.00143 | 0.00143 | 0.00143 | 0.0 | 0.28 Comm | 0.013649 | 0.013649 | 0.013649 | 0.0 | 2.66 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.08 Other | | 0.04447 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65934 -515.59922 -515.59922 -9.7288024 3.0962539 -17.180625 -15.102036 -515.59922 0 66000 -515.59922 -515.59922 0.15792354 0.2007942 0.057765345 0.21521109 -515.59922 0 66100 -515.59922 -515.59922 0.0014359135 -0.000488561 0.0041513275 0.00064497402 -515.59922 0 66151 -515.59922 -515.59922 -0.00080556277 -5.7923461e-05 1.6234922e-05 -0.0023749998 -515.59922 0 Loop time of 0.268578 on 1 procs for 217 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.59922042 -515.599222204 -515.599222204 Force two-norm initial, final = 0.0192844 4.68891e-06 Force max component initial, final = 0.0135735 1.87635e-06 Final line search alpha, max atom move = 1 1.87635e-06 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23778 | 0.23778 | 0.23778 | 0.0 | 88.53 Neigh | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.34 Comm | 0.0071137 | 0.0071137 | 0.0071137 | 0.0 | 2.65 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.07 Other | | 0.0225 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66151 -515.60238 -515.60238 -11.336642 3.8918604 -20.204908 -17.696879 -515.60238 0 66200 -515.60238 -515.60238 -0.59680793 -0.12164742 0.28546227 -1.9542387 -515.60238 0 66300 -515.60238 -515.60238 -0.23699561 -0.531154 -0.12515842 -0.054674408 -515.60238 0 66400 -515.60238 -515.60238 -0.054310748 -0.019097873 -0.076370294 -0.067464077 -515.60238 0 66500 -515.60238 -515.60238 -0.022752317 -0.049141467 0.018069379 -0.037184864 -515.60238 0 66557 -515.60238 -515.60238 -0.0014261941 -0.0004773976 -0.0023481164 -0.0014530684 -515.60238 0 Loop time of 0.521507 on 1 procs for 406 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.602376588 -515.602378763 -515.602378763 Force two-norm initial, final = 0.0225321 2.40645e-06 Force max component initial, final = 0.0159627 1.8551e-06 Final line search alpha, max atom move = 1 1.8551e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46077 | 0.46077 | 0.46077 | 0.0 | 88.35 Neigh | 0.001416 | 0.001416 | 0.001416 | 0.0 | 0.27 Comm | 0.013954 | 0.013954 | 0.013954 | 0.0 | 2.68 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.09 Other | | 0.04482 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66557 -515.60599 -515.60599 -12.891674 4.7969367 -23.214524 -20.257434 -515.60599 0 66600 -515.606 -515.606 -0.36154157 -0.5565018 -0.49465161 -0.033471292 -515.606 0 66700 -515.606 -515.606 -0.059371257 -0.079707204 -0.048925386 -0.049481182 -515.606 0 66800 -515.606 -515.606 -0.010462903 -0.020887636 -0.011563481 0.0010624059 -515.606 0 66900 -515.606 -515.606 -0.015530712 -0.0063959737 -0.0083727107 -0.031823452 -515.606 0 66955 -515.606 -515.606 -5.4585455e-05 -0.00052448371 0.00058042171 -0.00021969437 -515.606 0 Loop time of 0.499961 on 1 procs for 398 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.605993971 -515.605996589 -515.605996589 Force two-norm initial, final = 0.0257792 1.40514e-06 Force max component initial, final = 0.0183403 4.58551e-07 Final line search alpha, max atom move = 1 4.58551e-07 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44193 | 0.44193 | 0.44193 | 0.0 | 88.39 Neigh | 0.0014668 | 0.0014668 | 0.0014668 | 0.0 | 0.29 Comm | 0.013344 | 0.013344 | 0.013344 | 0.0 | 2.67 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.08 Other | | 0.04273 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24893 ave 24893 max 24893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24893 Ave neighs/atom = 214.595 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66955 -515.61006 -515.61006 -14.374875 5.8381993 -26.197092 -22.765734 -515.61006 0 67000 -515.61007 -515.61007 0.71840112 0.94886857 -1.054348 2.2606828 -515.61007 0 67100 -515.61007 -515.61007 -0.10598253 -0.57212656 0.015017298 0.23916167 -515.61007 0 67200 -515.61007 -515.61007 -0.071995073 0.053973972 -0.033550531 -0.23640866 -515.61007 0 67300 -515.61007 -515.61007 0.058194358 0.10628081 0.049425393 0.018876867 -515.61007 0 67400 -515.61007 -515.61007 -0.00069041237 -0.0010049096 -0.00064653747 -0.00041979004 -515.61007 0 67500 -515.61007 -515.61007 -1.3867202e-08 -2.8637212e-08 -1.5679402e-08 2.7150081e-09 -515.61007 0 67533 -515.61007 -515.61007 1.3436251e-09 -1.2363406e-08 6.4165139e-09 9.9777673e-09 -515.61007 0 Loop time of 0.773888 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.610062749 -515.610065855 -515.610065855 Force two-norm initial, final = 0.0290086 4.50475e-11 Force max component initial, final = 0.0206964 1.11012e-11 Final line search alpha, max atom move = 1 1.11012e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6822 | 0.6822 | 0.6822 | 0.0 | 88.15 Neigh | 0.0024498 | 0.0024498 | 0.0024498 | 0.0 | 0.32 Comm | 0.020574 | 0.020574 | 0.020574 | 0.0 | 2.66 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.08 Other | | 0.06785 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24893 ave 24893 max 24893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24893 Ave neighs/atom = 214.595 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67533 -515.61457 -515.61457 -15.777161 7.0359896 -29.15768 -25.209791 -515.61457 0 67600 -515.61458 -515.61458 -0.43692521 1.3936251 -0.90401055 -1.8003902 -515.61458 0 67700 -515.61458 -515.61458 -0.010011283 -0.2911947 0.056006082 0.20515476 -515.61458 0 67800 -515.61458 -515.61458 0.045516012 0.13624693 0.021318961 -0.021017856 -515.61458 0 67900 -515.61458 -515.61458 5.2656884e-05 0.02561585 -0.003962231 -0.021495648 -515.61458 0 68000 -515.61458 -515.61458 -1.3045627e-06 -9.9724639e-07 -1.8812413e-06 -1.0352003e-06 -515.61458 0 68100 -515.61458 -515.61458 2.6763219e-08 6.1289991e-08 9.6255953e-08 -7.7256286e-08 -515.61458 0 68131 -515.61458 -515.61458 6.6987673e-08 3.2508749e-10 8.0582458e-08 1.2005548e-07 -515.61458 0 Loop time of 0.76264 on 1 procs for 598 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.614571841 -515.614575473 -515.614575473 Force two-norm initial, final = 0.0322186 1.15477e-10 Force max component initial, final = 0.0230351 9.48458e-11 Final line search alpha, max atom move = 1 9.48458e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67166 | 0.67166 | 0.67166 | 0.0 | 88.07 Neigh | 0.0043039 | 0.0043039 | 0.0043039 | 0.0 | 0.56 Comm | 0.020419 | 0.020419 | 0.020419 | 0.0 | 2.68 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.09 Other | | 0.06544 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24909 ave 24909 max 24909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24909 Ave neighs/atom = 214.733 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 : 68131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68131 -515.61951 -515.61951 -17.081901 8.4123662 -32.087429 -27.570642 -515.61951 0 68200 -515.61951 -515.61951 0.13364497 0.23359667 0.15275006 0.014588186 -515.61951 0 68300 -515.61951 -515.61951 0.00017523464 0.0019030969 0.0065379402 -0.0079153331 -515.61951 0 68400 -515.61951 -515.61951 -0.00014104472 -0.00020956692 -8.9420325e-05 -0.00012414693 -515.61951 0 68500 -515.61951 -515.61951 4.9811887e-06 -4.1547421e-06 -4.7227094e-06 2.3821018e-05 -515.61951 0 68600 -515.61951 -515.61951 2.0277166e-08 4.8713891e-08 1.9360972e-08 -7.243366e-09 -515.61951 0 68612 -515.61951 -515.61951 5.0804441e-08 -3.1942807e-08 4.7622948e-08 1.3673318e-07 -515.61951 0 Loop time of 0.593164 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.619508938 -515.619513124 -515.619513124 Force two-norm initial, final = 0.0353989 1.17746e-10 Force max component initial, final = 0.0253494 1.0802e-10 Final line search alpha, max atom move = 1 1.0802e-10 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52321 | 0.52321 | 0.52321 | 0.0 | 88.21 Neigh | 0.0033672 | 0.0033672 | 0.0033672 | 0.0 | 0.57 Comm | 0.015803 | 0.015803 | 0.015803 | 0.0 | 2.66 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.09 Other | | 0.05016 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24909 ave 24909 max 24909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24909 Ave neighs/atom = 214.733 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 : 68612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68612 -515.62486 -515.62486 -18.277421 9.9898468 -34.984328 -29.83778 -515.62486 0 68700 -515.62487 -515.62487 -0.021236282 -0.021488731 0.031584302 -0.073804417 -515.62487 0 68800 -515.62487 -515.62487 0.092571025 0.14474568 0.081082683 0.051884711 -515.62487 0 68900 -515.62487 -515.62487 0.008155315 0.015715198 0.0097140261 -0.00096327904 -515.62487 0 68948 -515.62487 -515.62487 0.0010724237 0.0077843627 -0.0026345011 -0.0019325906 -515.62487 0 Loop time of 0.425973 on 1 procs for 336 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.624860516 -515.624865277 -515.624865277 Force two-norm initial, final = 0.0385497 7.12887e-06 Force max component initial, final = 0.0276376 6.14954e-06 Final line search alpha, max atom move = 1 6.14954e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37479 | 0.37479 | 0.37479 | 0.0 | 87.98 Neigh | 0.0028431 | 0.0028431 | 0.0028431 | 0.0 | 0.67 Comm | 0.011423 | 0.011423 | 0.011423 | 0.0 | 2.68 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.09 Other | | 0.03648 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24909 ave 24909 max 24909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24909 Ave neighs/atom = 214.733 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 : 68948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68948 -515.63061 -515.63061 -19.34801 11.799496 -37.847047 -31.996478 -515.63061 0 69000 -515.63062 -515.63062 -0.12358259 -0.41163577 -0.98018417 1.0210722 -515.63062 0 69100 -515.63062 -515.63062 0.071661574 0.49241819 -0.081736321 -0.19569715 -515.63062 0 69200 -515.63062 -515.63062 0.049340591 -0.08768596 0.10896345 0.12674428 -515.63062 0 69300 -515.63062 -515.63062 -0.056619165 -0.031052576 -0.082366354 -0.056438563 -515.63062 0 69400 -515.63062 -515.63062 -1.7198167e-05 -0.00018376079 -2.1006852e-05 0.00015317315 -515.63062 0 69500 -515.63062 -515.63062 8.1971439e-07 -3.8201665e-06 6.4621408e-06 -1.8283113e-07 -515.63062 0 69527 -515.63062 -515.63062 8.4036321e-09 2.2914633e-08 7.551281e-09 -5.2550178e-09 -515.63062 0 Loop time of 0.736098 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 = -515.630611881 -515.63061723 -515.63061723 Force two-norm initial, final = 0.0416734 6.504e-11 Force max component initial, final = 0.0298988 1.8102e-11 Final line search alpha, max atom move = 1 1.8102e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65029 | 0.65029 | 0.65029 | 0.0 | 88.34 Neigh | 0.0022869 | 0.0022869 | 0.0022869 | 0.0 | 0.31 Comm | 0.019519 | 0.019519 | 0.019519 | 0.0 | 2.65 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.09 Other | | 0.06324 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24909 ave 24909 max 24909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24909 Ave neighs/atom = 214.733 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 : 69527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69527 -515.63675 -515.63675 -20.283331 13.838737 -40.662269 -34.02646 -515.63675 0 69600 -515.63675 -515.63675 -0.40038522 -0.35241824 -0.31067612 -0.53806129 -515.63675 0 69700 -515.63675 -515.63675 -0.11307677 -0.17644748 -0.099293227 -0.063489616 -515.63675 0 69778 -515.63675 -515.63675 0.035159437 0.036397282 -0.0026028407 0.07168387 -515.63675 0 Loop time of 0.304055 on 1 procs for 251 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.6367472 -515.636753138 -515.636753138 Force two-norm initial, final = 0.0447591 6.45811e-05 Force max component initial, final = 0.0321224 5.66287e-05 Final line search alpha, max atom move = 1 5.66287e-05 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26732 | 0.26732 | 0.26732 | 0.0 | 87.92 Neigh | 0.003159 | 0.003159 | 0.003159 | 0.0 | 1.04 Comm | 0.0080826 | 0.0080826 | 0.0080826 | 0.0 | 2.66 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.07 Other | | 0.02522 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24917 ave 24917 max 24917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24917 Ave neighs/atom = 214.802 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 : 69778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69778 -515.64325 -515.64325 -21.027909 16.190874 -43.434023 -35.84058 -515.64325 0 69800 -515.64326 -515.64326 1.2463624 0.30842128 0.045580326 3.3850856 -515.64326 0 69900 -515.64326 -515.64326 0.04534707 -0.0028781864 0.15962845 -0.020709049 -515.64326 0 70000 -515.64326 -515.64326 0.0052076775 0.0072730346 0.006132723 0.0022172749 -515.64326 0 70058 -515.64326 -515.64326 -0.0056766557 -0.0033152563 -0.010537679 -0.003177032 -515.64326 0 Loop time of 0.32748 on 1 procs for 280 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.643249549 -515.643256063 -515.643256063 Force two-norm initial, final = 0.0477934 9.11248e-06 Force max component initial, final = 0.0343115 8.32442e-06 Final line search alpha, max atom move = 1 8.32442e-06 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28892 | 0.28892 | 0.28892 | 0.0 | 88.23 Neigh | 0.002696 | 0.002696 | 0.002696 | 0.0 | 0.82 Comm | 0.0086265 | 0.0086265 | 0.0086265 | 0.0 | 2.63 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.08 Other | | 0.02691 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24918 ave 24918 max 24918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24918 Ave neighs/atom = 214.81 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70058 -515.6501 -515.6501 -21.683372 18.759337 -46.160334 -37.649119 -515.6501 0 70100 -515.65011 -515.65011 0.21055208 -0.10726515 1.3269279 -0.5880065 -515.65011 0 70200 -515.65011 -515.65011 -0.16405407 -0.17808531 -0.11794494 -0.19613197 -515.65011 0 70229 -515.65011 -515.65011 0.13275085 0.12522852 0.17661655 0.09640749 -515.65011 0 Loop time of 0.23383 on 1 procs for 171 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.650100942 -515.650108022 -515.650108022 Force two-norm initial, final = 0.0508648 0.000187682 Force max component initial, final = 0.0364647 0.000139519 Final line search alpha, max atom move = 1 0.000139519 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20285 | 0.20285 | 0.20285 | 0.0 | 86.75 Neigh | 0.0041797 | 0.0041797 | 0.0041797 | 0.0 | 1.79 Comm | 0.0063701 | 0.0063701 | 0.0063701 | 0.0 | 2.72 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.09 Other | | 0.02018 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24910 ave 24910 max 24910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24910 Ave neighs/atom = 214.741 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 : 70229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70229 -515.65728 -515.65728 -21.983033 21.810527 -48.638047 -39.12158 -515.65728 0 70300 -515.65729 -515.65729 -0.027492009 -0.10026744 0.090651845 -0.072860432 -515.65729 0 70374 -515.65729 -515.65729 0.020894357 0.013372105 0.03417426 0.015136705 -515.65729 0 Loop time of 0.182722 on 1 procs for 145 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.657282436 -515.657290046 -515.657290046 Force two-norm initial, final = 0.053782 3.4809e-05 Force max component initial, final = 0.0384214 2.69958e-05 Final line search alpha, max atom move = 1 2.69958e-05 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16022 | 0.16022 | 0.16022 | 0.0 | 87.69 Neigh | 0.0018139 | 0.0018139 | 0.0018139 | 0.0 | 0.99 Comm | 0.0048578 | 0.0048578 | 0.0048578 | 0.0 | 2.66 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.09 Other | | 0.01563 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24918 ave 24918 max 24918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24918 Ave neighs/atom = 214.81 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 : 70374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70374 -515.66477 -515.66477 -22.360549 24.908157 -51.38682 -40.602985 -515.66477 0 70400 -515.66478 -515.66478 2.1268739 2.5248193 3.0170248 0.83877756 -515.66478 0 70500 -515.66478 -515.66478 -0.19738841 -0.62546077 -0.21147585 0.24477139 -515.66478 0 70600 -515.66478 -515.66478 -0.0087726678 0.065766471 -0.092771737 0.00068726272 -515.66478 0 70653 -515.66478 -515.66478 -0.015256364 -0.019203929 -0.029063765 0.0024986021 -515.66478 0 Loop time of 0.362071 on 1 procs for 279 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.664774079 -515.664782209 -515.664782209 Force two-norm initial, final = 0.056904 3.09958e-05 Force max component initial, final = 0.0405922 2.29585e-05 Final line search alpha, max atom move = 1 2.29585e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31946 | 0.31946 | 0.31946 | 0.0 | 88.23 Neigh | 0.0013981 | 0.0013981 | 0.0013981 | 0.0 | 0.39 Comm | 0.0095582 | 0.0095582 | 0.0095582 | 0.0 | 2.64 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.09 Other | | 0.03128 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24918 ave 24918 max 24918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24918 Ave neighs/atom = 214.81 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70653 -515.67255 -515.67255 -22.526337 28.269094 -54.000828 -41.847277 -515.67255 0 70700 -515.67256 -515.67256 1.0252291 1.174005 1.2372844 0.66439785 -515.67256 0 70800 -515.67256 -515.67256 -0.19152199 0.22074095 0.22531799 -1.0206249 -515.67256 0 70900 -515.67256 -515.67256 -0.022356009 0.016937736 -0.0090821999 -0.074923563 -515.67256 0 70927 -515.67256 -515.67256 -0.0011026476 -0.048428323 0.071680428 -0.026560048 -515.67256 0 Loop time of 0.342245 on 1 procs for 274 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672554862 -515.672563458 -515.672563458 Force two-norm initial, final = 0.0599548 7.85669e-05 Force max component initial, final = 0.0426565 5.6622e-05 Final line search alpha, max atom move = 1 5.6622e-05 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30222 | 0.30222 | 0.30222 | 0.0 | 88.30 Neigh | 0.001807 | 0.001807 | 0.001807 | 0.0 | 0.53 Comm | 0.0090675 | 0.0090675 | 0.0090675 | 0.0 | 2.65 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.02 Modify | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.08 Other | | 0.02882 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24918 ave 24918 max 24918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24918 Ave neighs/atom = 214.81 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 : 70927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70927 -515.6806 -515.6806 -22.515659 31.801124 -56.396957 -42.951142 -515.6806 0 71000 -515.68061 -515.68061 0.525869 -1.2551002 0.83140754 2.0012996 -515.68061 0 71100 -515.68061 -515.68061 0.084355594 0.18603189 0.050795318 0.016239579 -515.68061 0 71200 -515.68061 -515.68061 -0.054221978 0.033507917 -0.06597822 -0.13019563 -515.68061 0 71300 -515.68061 -515.68061 0.0012404941 -0.0019027717 0.0017555427 0.0038687114 -515.68061 0 71400 -515.68061 -515.68061 3.8252561e-07 3.3989036e-08 2.2983818e-07 8.8374961e-07 -515.68061 0 71476 -515.68061 -515.68061 -3.9730548e-08 -6.7231924e-08 -5.2184072e-08 2.2435224e-10 -515.68061 0 Loop time of 0.719123 on 1 procs for 549 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.680602477 -515.680611502 -515.680611502 Force two-norm initial, final = 0.0629183 6.8304e-11 Force max component initial, final = 0.0445485 5.31055e-11 Final line search alpha, max atom move = 1 5.31055e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63456 | 0.63456 | 0.63456 | 0.0 | 88.24 Neigh | 0.0028412 | 0.0028412 | 0.0028412 | 0.0 | 0.40 Comm | 0.019026 | 0.019026 | 0.019026 | 0.0 | 2.65 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.09 Other | | 0.06197 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24917 ave 24917 max 24917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24917 Ave neighs/atom = 214.802 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 : 71476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71476 -515.68889 -515.68889 -22.388063 35.574595 -58.90753 -43.831254 -515.68889 0 71500 -515.6889 -515.6889 -0.033260224 2.5039945 -0.046449309 -2.5573259 -515.6889 0 71600 -515.6889 -515.6889 -0.59357048 -0.95377983 0.0044605388 -0.83139215 -515.6889 0 71700 -515.6889 -515.6889 0.29545843 0.10198173 0.59064928 0.19374429 -515.6889 0 71800 -515.6889 -515.6889 -0.043915515 -0.066562018 0.010805608 -0.075990136 -515.6889 0 71894 -515.6889 -515.6889 -0.00095656002 -0.0013703348 -0.0016419064 0.00014256115 -515.6889 0 Loop time of 0.54323 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 = -515.688893428 -515.68890284 -515.68890284 Force two-norm initial, final = 0.0659712 2.78167e-06 Force max component initial, final = 0.046531 1.29694e-06 Final line search alpha, max atom move = 1 1.29694e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4796 | 0.4796 | 0.4796 | 0.0 | 88.29 Neigh | 0.001389 | 0.001389 | 0.001389 | 0.0 | 0.26 Comm | 0.014277 | 0.014277 | 0.014277 | 0.0 | 2.63 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.08 Other | | 0.04738 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24917 ave 24917 max 24917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24917 Ave neighs/atom = 214.802 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 : 71894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71894 -515.6974 -515.6974 -22.175736 39.345039 -61.292322 -44.579924 -515.6974 0 71900 -515.69741 -515.69741 3.1549861 6.0343074 3.8094053 -0.37875434 -515.69741 0 72000 -515.69741 -515.69741 -1.0159446 0.0019733689 -2.7198763 -0.32993099 -515.69741 0 72100 -515.69741 -515.69741 0.00041539302 0.00028433288 -0.0017928564 0.0027547025 -515.69741 0 72200 -515.69741 -515.69741 -1.5887212e-06 4.9364853e-05 7.1712947e-05 -0.00012584396 -515.69741 0 72300 -515.69741 -515.69741 -1.0537665e-06 -1.2234332e-06 -1.033319e-06 -9.0454742e-07 -515.69741 0 72393 -515.69741 -515.69741 6.7027771e-09 3.7837646e-08 -1.9669792e-08 1.9404769e-09 -515.69741 0 Loop time of 0.643108 on 1 procs for 499 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.697402922 -515.697412677 -515.697412677 Force two-norm initial, final = 0.0689511 3.52156e-11 Force max component initial, final = 0.048414 2.98864e-11 Final line search alpha, max atom move = 1 2.98864e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56807 | 0.56807 | 0.56807 | 0.0 | 88.33 Neigh | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.14 Comm | 0.017313 | 0.017313 | 0.017313 | 0.0 | 2.69 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.09 Other | | 0.05613 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24916 ave 24916 max 24916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24916 Ave neighs/atom = 214.793 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 : 72393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72393 -515.7061 -515.7061 -21.89899 43.098498 -63.620079 -45.175388 -515.7061 0 72400 -515.70611 -515.70611 -1.8441698 -5.7187089 -2.2068745 2.3930741 -515.70611 0 72500 -515.70611 -515.70611 0.27073373 0.26469489 0.15874474 0.38876156 -515.70611 0 72600 -515.70611 -515.70611 0.01678025 0.051892515 0.018067463 -0.019619228 -515.70611 0 72700 -515.70611 -515.70611 -0.00016380241 0.00022204822 3.1610225e-05 -0.00074506569 -515.70611 0 72798 -515.70611 -515.70611 -2.705919e-07 -1.1041863e-06 -1.0086394e-06 1.30105e-06 -515.70611 0 Loop time of 0.526786 on 1 procs for 405 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.706104665 -515.706114718 -515.706114718 Force two-norm initial, final = 0.0718787 5.64427e-09 Force max component initial, final = 0.0502519 1.3124e-09 Final line search alpha, max atom move = 1 1.3124e-09 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46215 | 0.46215 | 0.46215 | 0.0 | 87.73 Neigh | 0.0039711 | 0.0039711 | 0.0039711 | 0.0 | 0.75 Comm | 0.014195 | 0.014195 | 0.014195 | 0.0 | 2.69 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.08 Other | | 0.04594 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24916 ave 24916 max 24916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24916 Ave neighs/atom = 214.793 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 : 72798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72798 -515.71497 -515.71497 -21.561163 46.821829 -65.891521 -45.613797 -515.71497 0 72800 -515.71497 -515.71497 -6.0122144 -10.099181 -6.1945552 -1.7429068 -515.71497 0 72900 -515.71498 -515.71498 0.045146237 0.030193539 0.014712837 0.090532337 -515.71498 0 73000 -515.71498 -515.71498 0.0060430389 0.0010102396 0.0031774558 0.013941421 -515.71498 0 73100 -515.71498 -515.71498 0.00093356073 -0.00085326315 0.0020638376 0.0015901077 -515.71498 0 73200 -515.71498 -515.71498 -3.4097007e-05 -3.2157398e-05 -3.3909626e-05 -3.6223996e-05 -515.71498 0 73295 -515.71498 -515.71498 2.0049112e-07 1.89615e-07 2.4043741e-07 1.7142093e-07 -515.71498 0 Loop time of 0.644516 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 = -515.714970863 -515.714981165 -515.714981165 Force two-norm initial, final = 0.0747462 2.78393e-10 Force max component initial, final = 0.0520452 1.89914e-10 Final line search alpha, max atom move = 1 1.89914e-10 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56805 | 0.56805 | 0.56805 | 0.0 | 88.14 Neigh | 0.0022922 | 0.0022922 | 0.0022922 | 0.0 | 0.36 Comm | 0.017214 | 0.017214 | 0.017214 | 0.0 | 2.67 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.08 Other | | 0.05633 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24916 ave 24916 max 24916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24916 Ave neighs/atom = 214.793 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73295 -515.72397 -515.72397 -21.166097 50.502976 -68.104584 -45.896683 -515.72397 0 73300 -515.72398 -515.72398 -5.6043274 1.0752436 -11.613547 -6.2746788 -515.72398 0 73400 -515.72398 -515.72398 0.011150742 0.0076901017 0.025319238 0.00044288544 -515.72398 0 73500 -515.72398 -515.72398 -5.4381163e-05 0.00037218702 5.8124214e-05 -0.00059345472 -515.72398 0 73600 -515.72398 -515.72398 -5.7217033e-05 -3.6779275e-05 -5.7606491e-05 -7.7265332e-05 -515.72398 0 73700 -515.72398 -515.72398 3.9025707e-08 -7.5510931e-08 1.1473184e-07 7.7856213e-08 -515.72398 0 73755 -515.72398 -515.72398 6.0849696e-08 4.6932715e-08 1.1029943e-07 2.5316947e-08 -515.72398 0 Loop time of 0.584077 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.723972258 -515.723982758 -515.723982758 Force two-norm initial, final = 0.0775473 9.90092e-11 Force max component initial, final = 0.0537925 8.7121e-11 Final line search alpha, max atom move = 1 8.7121e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51608 | 0.51608 | 0.51608 | 0.0 | 88.36 Neigh | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.20 Comm | 0.015468 | 0.015468 | 0.015468 | 0.0 | 2.65 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.08 Other | | 0.05074 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24916 ave 24916 max 24916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24916 Ave neighs/atom = 214.793 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 : 73755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73755 -515.73308 -515.73308 -20.709665 54.132613 -70.252567 -46.009042 -515.73308 0 73800 -515.73309 -515.73309 -0.14572023 0.85286094 -1.6570839 0.36706232 -515.73309 0 73900 -515.73309 -515.73309 -0.001340337 0.016514254 0.067480487 -0.088015752 -515.73309 0 74000 -515.73309 -515.73309 -8.5385374e-06 -4.0560745e-06 4.2190553e-05 -6.3750091e-05 -515.73309 0 74100 -515.73309 -515.73309 8.6247111e-09 1.7389235e-08 4.5623994e-08 -3.7139095e-08 -515.73309 0 74111 -515.73309 -515.73309 -1.4817459e-08 2.1037076e-07 2.5911454e-07 -5.1393768e-07 -515.73309 0 Loop time of 0.4512 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 = energy tolerance Energy initial, next-to-last, final = -515.733078186 -515.733088829 -515.733088829 Force two-norm initial, final = 0.0802675 5.01474e-10 Force max component initial, final = 0.0554882 4.05929e-10 Final line search alpha, max atom move = 1 4.05929e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3973 | 0.3973 | 0.3973 | 0.0 | 88.06 Neigh | 0.003216 | 0.003216 | 0.003216 | 0.0 | 0.71 Comm | 0.011951 | 0.011951 | 0.011951 | 0.0 | 2.65 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.08 Other | | 0.03828 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24908 ave 24908 max 24908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24908 Ave neighs/atom = 214.724 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 : 74111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74111 -515.74226 -515.74226 -20.194635 57.698583 -72.332464 -45.950023 -515.74226 0 74200 -515.74227 -515.74227 -0.089231915 -0.34980606 0.21169599 -0.12958568 -515.74227 0 74300 -515.74227 -515.74227 -0.0048514426 -0.0060423434 -0.0061265679 -0.0023854165 -515.74227 0 74400 -515.74227 -515.74227 -0.0036985856 0.010955449 -0.02131566 -0.00073554645 -515.74227 0 74500 -515.74227 -515.74227 4.9151211e-05 1.5998933e-05 9.8087802e-05 3.3366897e-05 -515.74227 0 74600 -515.74227 -515.74227 2.5571381e-08 2.5868922e-08 1.9673033e-08 3.1172189e-08 -515.74227 0 74625 -515.74227 -515.74227 -1.8387509e-08 -1.2586172e-08 -2.2433168e-08 -2.0143188e-08 -515.74227 0 Loop time of 0.646617 on 1 procs for 514 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.74225663 -515.742267358 -515.742267358 Force two-norm initial, final = 0.0828997 3.89199e-11 Force max component initial, final = 0.0571302 1.77186e-11 Final line search alpha, max atom move = 1 1.77186e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57095 | 0.57095 | 0.57095 | 0.0 | 88.30 Neigh | 0.0021942 | 0.0021942 | 0.0021942 | 0.0 | 0.34 Comm | 0.01731 | 0.01731 | 0.01731 | 0.0 | 2.68 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.08 Other | | 0.05552 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24917 ave 24917 max 24917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24917 Ave neighs/atom = 214.802 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74625 -515.75147 -515.75147 -19.631277 61.179679 -74.341681 -45.731829 -515.75147 0 74700 -515.75149 -515.75149 0.07707644 0.2043962 0.077868469 -0.051035352 -515.75149 0 74736 -515.75149 -515.75149 -0.0011483185 0.0049760304 0.0034451951 -0.011866181 -515.75149 0 Loop time of 0.151613 on 1 procs for 111 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 = -515.751474291 -515.751485049 -515.751485049 Force two-norm initial, final = 0.0854375 2.31749e-05 Force max component initial, final = 0.0587163 9.37214e-06 Final line search alpha, max atom move = 1 9.37214e-06 Iterations, force evaluations = 111 222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13139 | 0.13139 | 0.13139 | 0.0 | 86.66 Neigh | 0.0028236 | 0.0028236 | 0.0028236 | 0.0 | 1.86 Comm | 0.0040994 | 0.0040994 | 0.0040994 | 0.0 | 2.70 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.08 Other | | 0.01315 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24917 ave 24917 max 24917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24917 Ave neighs/atom = 214.802 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 : 74736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74736 -515.7607 -515.7607 -19.028455 64.564085 -76.274032 -45.375419 -515.7607 0 74800 -515.76071 -515.76071 -0.32494274 0.2028874 -0.66359874 -0.51411688 -515.76071 0 74900 -515.76071 -515.76071 -0.10564472 0.049924573 -0.31949922 -0.047359505 -515.76071 0 75000 -515.76071 -515.76071 -0.046010973 -0.086855005 -0.09401709 0.042839178 -515.76071 0 75073 -515.76071 -515.76071 0.012468868 0.007402047 0.041323541 -0.011318984 -515.76071 0 Loop time of 0.41276 on 1 procs for 337 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 = -515.760696707 -515.760707445 -515.760707445 Force two-norm initial, final = 0.0878785 3.74838e-05 Force max component initial, final = 0.0602417 3.26382e-05 Final line search alpha, max atom move = 1 3.26382e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36561 | 0.36561 | 0.36561 | 0.0 | 88.58 Neigh | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.21 Comm | 0.01089 | 0.01089 | 0.01089 | 0.0 | 2.64 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.08 Other | | 0.03497 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24917 ave 24917 max 24917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24917 Ave neighs/atom = 214.802 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 : 75073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75073 -515.76989 -515.76989 -18.369732 67.832613 -78.092972 -44.848837 -515.76989 0 75100 -515.7699 -515.7699 -1.2898224 -7.1342282 3.6564149 -0.39165381 -515.7699 0 75200 -515.7699 -515.7699 -1.530852 -1.243093 -0.38169396 -2.967769 -515.7699 0 75300 -515.7699 -515.7699 -0.13541337 -0.19531068 -0.30450623 0.093576799 -515.7699 0 75400 -515.7699 -515.7699 -0.044669646 0.0098517927 -0.049046752 -0.094813978 -515.7699 0 75414 -515.7699 -515.7699 -0.015007802 -0.037279657 0.048113221 -0.055856971 -515.7699 0 Loop time of 0.425399 on 1 procs for 341 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.769888352 -515.769899001 -515.769899001 Force two-norm initial, final = 0.090184 6.97874e-05 Force max component initial, final = 0.0616775 4.41158e-05 Final line search alpha, max atom move = 1 4.41158e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3732 | 0.3732 | 0.3732 | 0.0 | 87.73 Neigh | 0.0043285 | 0.0043285 | 0.0043285 | 0.0 | 1.02 Comm | 0.011464 | 0.011464 | 0.011464 | 0.0 | 2.69 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.09 Other | | 0.03593 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24901 ave 24901 max 24901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24901 Ave neighs/atom = 214.664 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 : 75414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75414 -515.77901 -515.77901 -17.715097 70.929568 -79.862759 -44.212101 -515.77901 0 75500 -515.77902 -515.77902 0.80862268 3.7510518 -2.5239567 1.198773 -515.77902 0 75600 -515.77902 -515.77902 0.013190825 -0.012647451 0.026496458 0.025723469 -515.77902 0 75635 -515.77902 -515.77902 -0.029143053 -0.023005838 -0.044293324 -0.020129996 -515.77902 0 Loop time of 0.284212 on 1 procs for 221 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.779012648 -515.779023163 -515.779023163 Force two-norm initial, final = 0.0923777 4.26793e-05 Force max component initial, final = 0.0630745 3.4983e-05 Final line search alpha, max atom move = 1 3.4983e-05 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25054 | 0.25054 | 0.25054 | 0.0 | 88.15 Neigh | 0.001261 | 0.001261 | 0.001261 | 0.0 | 0.44 Comm | 0.0076518 | 0.0076518 | 0.0076518 | 0.0 | 2.69 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.09 Other | | 0.02446 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24901 ave 24901 max 24901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24901 Ave neighs/atom = 214.664 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 : 75635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75635 -515.78803 -515.78803 -17.007996 73.952961 -81.647274 -43.329674 -515.78803 0 75700 -515.78804 -515.78804 1.4224168 4.286535 -0.29781647 0.27853176 -515.78804 0 75800 -515.78804 -515.78804 -0.28049957 -0.13246937 -0.279548 -0.42948135 -515.78804 0 75889 -515.78804 -515.78804 0.19697841 0.040629638 0.27355445 0.27675115 -515.78804 0 Loop time of 0.333282 on 1 procs for 254 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.788032103 -515.788042442 -515.788042442 Force two-norm initial, final = 0.0945033 0.000322688 Force max component initial, final = 0.0644831 0.000218572 Final line search alpha, max atom move = 1 0.000218572 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29246 | 0.29246 | 0.29246 | 0.0 | 87.75 Neigh | 0.0025458 | 0.0025458 | 0.0025458 | 0.0 | 0.76 Comm | 0.0090146 | 0.0090146 | 0.0090146 | 0.0 | 2.70 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.08 Other | | 0.02894 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24901 ave 24901 max 24901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24901 Ave neighs/atom = 214.664 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 : 75889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75889 -515.79691 -515.79691 -16.023909 76.881029 -82.93405 -42.018706 -515.79691 0 75900 -515.79692 -515.79692 -1.2106759 -0.82242985 -2.0636929 -0.74590505 -515.79692 0 76000 -515.79692 -515.79692 0.30270261 0.56733007 -0.9525006 1.2932784 -515.79692 0 76100 -515.79692 -515.79692 0.24969075 0.58057883 0.29552319 -0.12702977 -515.79692 0 76200 -515.79692 -515.79692 -0.031141614 -0.021631565 0.064149425 -0.1359427 -515.79692 0 76300 -515.79692 -515.79692 6.3182975e-05 0.0018162593 -0.0015016909 -0.00012501955 -515.79692 0 76400 -515.79692 -515.79692 3.7071943e-07 -2.614632e-07 1.3026564e-07 1.2433559e-06 -515.79692 0 76446 -515.79692 -515.79692 -4.1651653e-09 -1.3841816e-08 -7.8017823e-10 2.1264987e-09 -515.79692 0 Loop time of 0.702052 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 = -515.796908395 -515.796918501 -515.796918501 Force two-norm initial, final = 0.0962303 3.32421e-11 Force max component initial, final = 0.0654986 1.09313e-11 Final line search alpha, max atom move = 1 1.09313e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62073 | 0.62073 | 0.62073 | 0.0 | 88.42 Neigh | 0.001369 | 0.001369 | 0.001369 | 0.0 | 0.19 Comm | 0.018615 | 0.018615 | 0.018615 | 0.0 | 2.65 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.08 Other | | 0.06065 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24893 ave 24893 max 24893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24893 Ave neighs/atom = 214.595 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 : 76446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76446 -515.8056 -515.8056 -15.429918 79.549763 -84.721424 -41.118094 -515.8056 0 76500 -515.80561 -515.80561 -0.33099105 -0.62873065 -1.0082915 0.644049 -515.80561 0 76600 -515.80561 -515.80561 -0.034902416 -0.060411372 -0.090813716 0.046517839 -515.80561 0 76700 -515.80561 -515.80561 -0.016155357 -0.012193286 0.071836685 -0.10810947 -515.80561 0 76800 -515.80561 -515.80561 -0.00013893137 0.0013915076 -0.0023932278 0.00058492609 -515.80561 0 76900 -515.80561 -515.80561 -2.7071544e-06 -3.5417798e-06 -4.8041598e-06 2.2447654e-07 -515.80561 0 77000 -515.80561 -515.80561 -1.239621e-08 -4.6780156e-08 6.3034428e-09 3.2880842e-09 -515.80561 0 77057 -515.80561 -515.80561 1.1552031e-08 6.1246876e-09 1.850288e-08 1.0028526e-08 -515.80561 0 Loop time of 0.733711 on 1 procs for 611 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.805602427 -515.805612239 -515.805612239 Force two-norm initial, final = 0.0982363 1.99286e-11 Force max component initial, final = 0.0669095 1.46132e-11 Final line search alpha, max atom move = 1 1.46132e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64992 | 0.64992 | 0.64992 | 0.0 | 88.58 Neigh | 0.0014672 | 0.0014672 | 0.0014672 | 0.0 | 0.20 Comm | 0.01954 | 0.01954 | 0.01954 | 0.0 | 2.66 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.08 Other | | 0.06204 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 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 : 77057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77057 -515.81407 -515.81407 -14.615816 82.083291 -86.141697 -39.789042 -515.81407 0 77100 -515.81408 -515.81408 0.27473395 0.81370032 -0.55533595 0.56583748 -515.81408 0 77200 -515.81408 -515.81408 0.018041066 -0.0087305474 0.00077133178 0.062082413 -515.81408 0 77300 -515.81408 -515.81408 0.001007489 0.0016409635 -0.00068644101 0.0020679445 -515.81408 0 77400 -515.81408 -515.81408 2.1826678e-05 -1.0376392e-05 1.1169822e-05 6.4686604e-05 -515.81408 0 77500 -515.81408 -515.81408 -4.2138738e-08 -5.0581274e-08 -4.2683774e-08 -3.3151164e-08 -515.81408 0 77517 -515.81408 -515.81408 1.1563142e-09 -1.1379796e-08 -4.6971453e-09 1.9545884e-08 -515.81408 0 Loop time of 0.573215 on 1 procs for 460 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 = -515.814074439 -515.814083921 -515.814083921 Force two-norm initial, final = 0.0998954 2.45384e-11 Force max component initial, final = 0.0680305 1.54364e-11 Final line search alpha, max atom move = 1 1.54364e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5052 | 0.5052 | 0.5052 | 0.0 | 88.13 Neigh | 0.0027902 | 0.0027902 | 0.0027902 | 0.0 | 0.49 Comm | 0.01533 | 0.01533 | 0.01533 | 0.0 | 2.67 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.09 Other | | 0.04928 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77517 -515.82228 -515.82228 -13.785017 84.428405 -87.465704 -38.317753 -515.82228 0 77600 -515.82229 -515.82229 0.042493477 0.093685562 0.06182923 -0.02803436 -515.82229 0 77700 -515.82229 -515.82229 -0.0040478311 -0.0039183162 -0.0050281433 -0.0031970337 -515.82229 0 77800 -515.82229 -515.82229 9.6731837e-05 1.8319373e-05 0.00013691556 0.00013496058 -515.82229 0 77804 -515.82229 -515.82229 0.00011830588 4.2506975e-05 0.00043322449 -0.00012081382 -515.82229 0 Loop time of 0.370699 on 1 procs for 287 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 = -515.822284188 -515.822293305 -515.822293305 Force two-norm initial, final = 0.101403 3.62106e-07 Force max component initial, final = 0.0690754 3.42146e-07 Final line search alpha, max atom move = 1 3.42146e-07 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32641 | 0.32641 | 0.32641 | 0.0 | 88.05 Neigh | 0.0017872 | 0.0017872 | 0.0017872 | 0.0 | 0.48 Comm | 0.0098765 | 0.0098765 | 0.0098765 | 0.0 | 2.66 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.08 Other | | 0.03223 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77804 -515.83019 -515.83019 -12.934153 86.579595 -88.689679 -36.692375 -515.83019 0 77900 -515.8302 -515.8302 -0.14391742 0.87294175 -0.022683386 -1.2820106 -515.8302 0 78000 -515.8302 -515.8302 -0.54331958 -0.33313376 -1.0471988 -0.24962614 -515.8302 0 78100 -515.8302 -515.8302 0.034842958 0.02454724 -0.11389998 0.19388162 -515.8302 0 78200 -515.8302 -515.8302 0.013798081 0.019889812 0.066581395 -0.045076963 -515.8302 0 78300 -515.8302 -515.8302 0.00062148606 0.00074195784 0.00096578721 0.00015671311 -515.8302 0 78400 -515.8302 -515.8302 1.237921e-05 8.0572298e-06 1.7941863e-05 1.1138538e-05 -515.8302 0 78500 -515.8302 -515.8302 1.7963487e-07 2.4308545e-07 1.3587535e-07 1.599438e-07 -515.8302 0 78589 -515.8302 -515.8302 -1.1242151e-08 -1.0374823e-08 -1.050742e-08 -1.2844209e-08 -515.8302 0 Loop time of 0.976076 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.830191018 -515.830199734 -515.830199734 Force two-norm initial, final = 0.102751 2.34466e-11 Force max component initial, final = 0.0700414 1.01436e-11 Final line search alpha, max atom move = 1 1.01436e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86323 | 0.86323 | 0.86323 | 0.0 | 88.44 Neigh | 0.0017753 | 0.0017753 | 0.0017753 | 0.0 | 0.18 Comm | 0.026292 | 0.026292 | 0.026292 | 0.0 | 2.69 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.08 Other | | 0.08381 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78589 -515.83775 -515.83775 -12.066795 88.529607 -89.812458 -34.917534 -515.83775 0 78600 -515.83776 -515.83776 -1.8693647 -1.3711762 -1.2702347 -2.9666833 -515.83776 0 78700 -515.83776 -515.83776 -0.11533031 -0.094181277 -0.039425648 -0.21238402 -515.83776 0 78800 -515.83776 -515.83776 -0.0016050694 0.00049216239 -0.0029652717 -0.0023420989 -515.83776 0 78900 -515.83776 -515.83776 -7.8633233e-05 -0.00015487167 -0.00010028959 1.9261555e-05 -515.83776 0 79000 -515.83776 -515.83776 7.9253363e-07 1.5924941e-06 -1.849445e-07 9.7005134e-07 -515.83776 0 79100 -515.83776 -515.83776 2.7019736e-09 1.2046405e-08 -1.131651e-09 -2.8088329e-09 -515.83776 0 79124 -515.83776 -515.83776 1.1666122e-09 -9.8783259e-09 1.4099647e-08 -7.2148459e-10 -515.83776 0 Loop time of 0.666675 on 1 procs for 535 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.837753957 -515.837762243 -515.837762243 Force two-norm initial, final = 0.10394 1.56548e-11 Force max component initial, final = 0.0709274 1.11353e-11 Final line search alpha, max atom move = 1 1.11353e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58901 | 0.58901 | 0.58901 | 0.0 | 88.35 Neigh | 0.0017869 | 0.0017869 | 0.0017869 | 0.0 | 0.27 Comm | 0.017675 | 0.017675 | 0.017675 | 0.0 | 2.65 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.08 Other | | 0.05751 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79124 -515.84493 -515.84493 -11.181863 90.271445 -90.831159 -32.985873 -515.84493 0 79200 -515.84494 -515.84494 -0.011030127 -0.02073463 -0.024164118 0.011808366 -515.84494 0 79300 -515.84494 -515.84494 -0.00073344208 0.0041679202 -0.0071332969 0.00076505044 -515.84494 0 79363 -515.84494 -515.84494 1.5209194e-06 -7.0962485e-05 -0.00014527355 0.00022079879 -515.84494 0 Loop time of 0.297703 on 1 procs for 239 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.844931824 -515.844939657 -515.844939657 Force two-norm initial, final = 0.104963 2.3987e-07 Force max component initial, final = 0.0717313 1.7437e-07 Final line search alpha, max atom move = 1 1.7437e-07 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26162 | 0.26162 | 0.26162 | 0.0 | 87.88 Neigh | 0.0023808 | 0.0023808 | 0.0023808 | 0.0 | 0.80 Comm | 0.0078504 | 0.0078504 | 0.0078504 | 0.0 | 2.64 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.09 Other | | 0.02555 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 79363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79363 -515.85168 -515.85168 -10.278906 91.800829 -91.741495 -30.896052 -515.85168 0 79400 -515.85169 -515.85169 -0.72515052 -1.6959237 1.3175222 -1.7970501 -515.85169 0 79500 -515.85169 -515.85169 -0.021186715 -0.0902018 0.083715127 -0.057073472 -515.85169 0 79543 -515.85169 -515.85169 0.0068557955 -0.09027937 -0.0037918928 0.11463865 -515.85169 0 Loop time of 0.237387 on 1 procs for 180 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 = -515.851683335 -515.851690697 -515.851690697 Force two-norm initial, final = 0.105819 0.000116345 Force max component initial, final = 0.0724966 9.05323e-05 Final line search alpha, max atom move = 1 9.05323e-05 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20658 | 0.20658 | 0.20658 | 0.0 | 87.02 Neigh | 0.0037313 | 0.0037313 | 0.0037313 | 0.0 | 1.57 Comm | 0.0065074 | 0.0065074 | 0.0065074 | 0.0 | 2.74 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.09 Other | | 0.02031 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 79543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79543 -515.85797 -515.85797 -9.3548486 93.019992 -92.547506 -28.537032 -515.85797 0 79600 -515.85797 -515.85797 0.3484638 -0.049072743 0.26896422 0.82549993 -515.85797 0 79700 -515.85797 -515.85797 -0.018780229 -0.060912942 0.025501075 -0.020928818 -515.85797 0 79800 -515.85797 -515.85797 0.0030364809 0.0012252134 0.010631722 -0.0027474931 -515.85797 0 79900 -515.85797 -515.85797 -0.00017737164 0.0015151484 -0.01255109 0.010503826 -515.85797 0 80000 -515.85797 -515.85797 6.3582545e-08 6.6545462e-08 5.7472874e-08 6.67293e-08 -515.85797 0 80052 -515.85797 -515.85797 2.267205e-09 1.2215907e-08 -2.1306107e-08 1.5891815e-08 -515.85797 0 Loop time of 0.636014 on 1 procs for 509 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 = -515.857967223 -515.857974096 -515.857974096 Force two-norm initial, final = 0.106441 2.61892e-11 Force max component initial, final = 0.0734588 1.68263e-11 Final line search alpha, max atom move = 1 1.68263e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55978 | 0.55978 | 0.55978 | 0.0 | 88.01 Neigh | 0.0040541 | 0.0040541 | 0.0040541 | 0.0 | 0.64 Comm | 0.016999 | 0.016999 | 0.016999 | 0.0 | 2.67 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.09 Other | | 0.05449 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 80052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80052 -515.86374 -515.86374 -8.4284267 94.195939 -93.233944 -26.247274 -515.86374 0 80100 -515.86375 -515.86375 0.13031712 0.5798122 -0.47096285 0.282102 -515.86375 0 80200 -515.86375 -515.86375 0.211887 0.1875587 0.085312408 0.36278989 -515.86375 0 80300 -515.86375 -515.86375 0.019876183 0.089857646 0.0287193 -0.058948397 -515.86375 0 80400 -515.86375 -515.86375 0.0075128363 0.0043379158 -0.028423841 0.046624434 -515.86375 0 80500 -515.86375 -515.86375 3.0929817e-05 3.5245044e-05 3.1083327e-05 2.646108e-05 -515.86375 0 80600 -515.86375 -515.86375 3.2665317e-08 4.5387215e-08 1.9568621e-08 3.3040116e-08 -515.86375 0 80682 -515.86375 -515.86375 -3.7371962e-08 -1.7956323e-08 -3.6844299e-08 -5.7315265e-08 -515.86375 0 Loop time of 0.789976 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 = -515.863742309 -515.863748709 -515.863748709 Force two-norm initial, final = 0.107028 5.69798e-11 Force max component initial, final = 0.074387 4.52623e-11 Final line search alpha, max atom move = 1 4.52623e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69479 | 0.69479 | 0.69479 | 0.0 | 87.95 Neigh | 0.003772 | 0.003772 | 0.003772 | 0.0 | 0.48 Comm | 0.021214 | 0.021214 | 0.021214 | 0.0 | 2.69 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.09 Other | | 0.06938 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 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 : 80682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80682 -515.86897 -515.86897 -7.4810891 95.054369 -93.811803 -23.685833 -515.86897 0 80700 -515.86897 -515.86897 0.65136501 0.68422381 1.0532787 0.21659253 -515.86897 0 80800 -515.86897 -515.86897 0.2619663 0.23890813 0.32222545 0.22476532 -515.86897 0 80900 -515.86897 -515.86897 0.00015219592 0.00014344681 0.00020642595 0.00010671499 -515.86897 0 81000 -515.86897 -515.86897 5.2161074e-06 4.5876719e-05 1.370496e-05 -4.3933356e-05 -515.86897 0 81100 -515.86897 -515.86897 -5.3548555e-08 -4.8096032e-08 -5.1080988e-08 -6.1468644e-08 -515.86897 0 81103 -515.86897 -515.86897 -1.3548604e-07 -2.1947607e-08 -1.9204016e-07 -1.9247035e-07 -515.86897 0 Loop time of 0.535275 on 1 procs for 421 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.868967703 -515.868973629 -515.868973629 Force two-norm initial, final = 0.107382 2.16662e-10 Force max component initial, final = 0.0750645 1.51994e-10 Final line search alpha, max atom move = 1 1.51994e-10 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4703 | 0.4703 | 0.4703 | 0.0 | 87.86 Neigh | 0.0034182 | 0.0034182 | 0.0034182 | 0.0 | 0.64 Comm | 0.014341 | 0.014341 | 0.014341 | 0.0 | 2.68 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.09 Other | | 0.04663 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 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 : 81103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81103 -515.8736 -515.8736 -6.5191512 95.680601 -94.274264 -20.96379 -515.8736 0 81200 -515.87361 -515.87361 -0.19538659 -0.092119311 -0.34335301 -0.15068744 -515.87361 0 81300 -515.87361 -515.87361 -0.077241127 -0.05853247 -0.13178224 -0.041408671 -515.87361 0 81400 -515.87361 -515.87361 -0.0078701934 -0.011939208 -0.0062502413 -0.0054211311 -515.87361 0 81432 -515.87361 -515.87361 -0.0039615748 -0.0010663711 -0.0067245748 -0.0040937784 -515.87361 0 Loop time of 0.401753 on 1 procs for 329 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.873602839 -515.873608307 -515.873608307 Force two-norm initial, final = 0.107572 6.52192e-06 Force max component initial, final = 0.0755586 5.31059e-06 Final line search alpha, max atom move = 1 5.31059e-06 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35385 | 0.35385 | 0.35385 | 0.0 | 88.08 Neigh | 0.0022812 | 0.0022812 | 0.0022812 | 0.0 | 0.57 Comm | 0.010841 | 0.010841 | 0.010841 | 0.0 | 2.70 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.09 Other | | 0.03436 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 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 : 81432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81432 -515.87761 -515.87761 -5.5486298 96.071687 -94.627445 -18.090132 -515.87761 0 81500 -515.87761 -515.87761 0.011825058 -0.13616055 0.02947105 0.14216467 -515.87761 0 81553 -515.87761 -515.87761 0.018045321 0.022758329 0.0055975327 0.025780101 -515.87761 0 Loop time of 0.156224 on 1 procs for 121 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.877607635 -515.877612673 -515.877612673 Force two-norm initial, final = 0.107605 3.13068e-05 Force max component initial, final = 0.0758671 2.03584e-05 Final line search alpha, max atom move = 1 2.03584e-05 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13576 | 0.13576 | 0.13576 | 0.0 | 86.90 Neigh | 0.0028207 | 0.0028207 | 0.0028207 | 0.0 | 1.81 Comm | 0.0042036 | 0.0042036 | 0.0042036 | 0.0 | 2.69 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.08 Other | | 0.01328 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24889 ave 24889 max 24889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24889 Ave neighs/atom = 214.56 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 : 81553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81553 -515.88094 -515.88094 -4.5375723 96.252644 -94.842486 -15.022875 -515.88094 0 81600 -515.88095 -515.88095 -0.1307147 1.2680176 -1.2529814 -0.4071803 -515.88095 0 81700 -515.88095 -515.88095 -0.068576203 -0.15465988 -0.010311108 -0.040757623 -515.88095 0 81749 -515.88095 -515.88095 0.00046225032 0.00027195654 0.00070093536 0.00041385907 -515.88095 0 Loop time of 0.245749 on 1 procs for 196 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 = -515.880942617 -515.88094726 -515.88094726 Force two-norm initial, final = 0.107484 8.22961e-07 Force max component initial, final = 0.0760097 5.53545e-07 Final line search alpha, max atom move = 1 5.53545e-07 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2174 | 0.2174 | 0.2174 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065491 | 0.0065491 | 0.0065491 | 0.0 | 2.66 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.09 Other | | 0.02155 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24897 ave 24897 max 24897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24897 Ave neighs/atom = 214.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81749 -515.88357 -515.88357 -3.5555542 96.148374 -94.956781 -11.858256 -515.88357 0 81800 -515.88357 -515.88357 0.13352655 0.099269266 0.13441973 0.16689064 -515.88357 0 81900 -515.88357 -515.88357 0.036533042 0.04521218 0.002444278 0.061942667 -515.88357 0 82000 -515.88357 -515.88357 -0.00061836233 -0.0009092289 0.0013587654 -0.0023046234 -515.88357 0 82041 -515.88357 -515.88357 -0.00065895796 -0.00082395529 2.692884e-05 -0.0011798474 -515.88357 0 Loop time of 0.3808 on 1 procs for 292 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.883569031 -515.883573329 -515.883573329 Force two-norm initial, final = 0.107203 1.14808e-06 Force max component initial, final = 0.0759272 9.31712e-07 Final line search alpha, max atom move = 1 9.31712e-07 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33478 | 0.33478 | 0.33478 | 0.0 | 87.92 Neigh | 0.0014369 | 0.0014369 | 0.0014369 | 0.0 | 0.38 Comm | 0.010167 | 0.010167 | 0.010167 | 0.0 | 2.67 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.09 Other | | 0.03402 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24897 ave 24897 max 24897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24897 Ave neighs/atom = 214.629 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 : 82041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82041 -515.88545 -515.88545 -2.5448586 95.828574 -94.946508 -8.5166419 -515.88545 0 82100 -515.88545 -515.88545 0.064485537 0.1451297 -0.13148686 0.17981377 -515.88545 0 82200 -515.88545 -515.88545 -0.0014070499 -0.00074424841 -0.0014053802 -0.0020715209 -515.88545 0 82267 -515.88545 -515.88545 0.001663702 0.0026846801 0.0012090653 0.0010973605 -515.88545 0 Loop time of 0.280586 on 1 procs for 226 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.885448976 -515.88545299 -515.88545299 Force two-norm initial, final = 0.106789 2.48441e-06 Force max component initial, final = 0.0756744 2.11995e-06 Final line search alpha, max atom move = 1 2.11995e-06 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24766 | 0.24766 | 0.24766 | 0.0 | 88.27 Neigh | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.31 Comm | 0.0075057 | 0.0075057 | 0.0075057 | 0.0 | 2.67 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.09 Other | | 0.02424 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24897 ave 24897 max 24897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24897 Ave neighs/atom = 214.629 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 : 82267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82267 -515.88655 -515.88655 -1.5183903 95.275646 -94.812131 -5.0186864 -515.88655 0 82300 -515.88655 -515.88655 0.057664265 0.087718335 0.04162818 0.043646281 -515.88655 0 82400 -515.88655 -515.88655 0.00057626521 -0.0003371465 -0.00038288788 0.00244883 -515.88655 0 82458 -515.88655 -515.88655 7.0372959e-05 0.00016297752 -4.9290128e-05 9.7431483e-05 -515.88655 0 Loop time of 0.238435 on 1 procs for 191 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.88654553 -515.886549333 -515.886549333 Force two-norm initial, final = 0.106246 3.95359e-07 Force max component initial, final = 0.0752376 1.28694e-07 Final line search alpha, max atom move = 1 1.28694e-07 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21091 | 0.21091 | 0.21091 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006336 | 0.006336 | 0.006336 | 0.0 | 2.66 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.09 Other | | 0.02093 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24897 ave 24897 max 24897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24897 Ave neighs/atom = 214.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82458 -515.88682 -515.88682 -0.48713972 94.481237 -94.561689 -1.3809672 -515.88682 0 82500 -515.88683 -515.88683 0.050491448 -0.29390476 0.35940607 0.085973036 -515.88683 0 82600 -515.88683 -515.88683 -0.046413991 -0.14134799 -0.026005431 0.02811145 -515.88683 0 82700 -515.88683 -515.88683 -3.153299e-05 -0.0015563876 0.00020648707 0.0012553015 -515.88683 0 82800 -515.88683 -515.88683 1.1098878e-05 -1.4028767e-05 1.7179522e-05 3.0145878e-05 -515.88683 0 82900 -515.88683 -515.88683 -1.9113724e-07 -4.4770287e-07 -3.227318e-08 -9.3435665e-08 -515.88683 0 82922 -515.88683 -515.88683 -4.0112061e-09 -1.2369791e-08 -3.5043424e-09 3.8405147e-09 -515.88683 0 Loop time of 0.575519 on 1 procs for 464 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.886822872 -515.88682655 -515.88682655 Force two-norm initial, final = 0.105584 1.86749e-11 Force max component initial, final = 0.0746738 9.76775e-12 Final line search alpha, max atom move = 1 9.76775e-12 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5095 | 0.5095 | 0.5095 | 0.0 | 88.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015417 | 0.015417 | 0.015417 | 0.0 | 2.68 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.09 Other | | 0.05 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24905 ave 24905 max 24905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24905 Ave neighs/atom = 214.698 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:45 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 2 1 29 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) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.56064 -514.56064 1408.4803 -1668.463 -1668.463 7562.3667 -514.56064 0 100 -515.10222 -515.10222 175.37753 355.02042 -191.48664 362.5988 -515.10222 0 200 -515.11625 -515.11625 10.0776 25.541564 -22.467619 27.158856 -515.11625 0 300 -515.11825 -515.11825 101.06881 133.90535 114.04933 55.251742 -515.11825 0 400 -515.22434 -515.22434 -2204.1308 -1006.3686 -8899.0375 3293.0138 -515.22434 0 500 -515.94902 -515.94902 56.059114 414.34732 37.559996 -283.72997 -515.94902 0 600 -516.03789 -516.03789 -6.3879144 34.513779 -151.62758 97.95006 -516.03789 0 700 -516.05657 -516.05657 -167.53922 0.77016977 -367.77369 -135.61413 -516.05657 0 800 -516.06362 -516.06362 -206.03086 -164.40297 -297.7942 -155.8954 -516.06362 0 900 -516.07654 -516.07654 41.827078 90.47095 -32.883674 67.893957 -516.07654 0 1000 -516.07687 -516.07687 -2.1634603 -28.986486 18.889718 3.6063872 -516.07687 0 1100 -516.07688 -516.07688 0.27942298 1.1455972 0.54710247 -0.8544307 -516.07688 0 1200 -516.07689 -516.07689 2.6948878 1.1234299 3.4640263 3.4972072 -516.07689 0 1300 -516.07689 -516.07689 -3.1243535 -4.891274 -2.8775839 -1.6042025 -516.07689 0 1400 -516.07689 -516.07689 3.3963417 1.4786447 4.9295594 3.780821 -516.07689 0 1500 -516.07689 -516.07689 2.5135953 2.6146242 4.4024341 0.5237276 -516.07689 0 1600 -516.07689 -516.07689 0.67446713 0.64258916 0.58836531 0.79244692 -516.07689 0 1700 -516.07689 -516.07689 -0.83056647 0.36378263 -0.36203155 -2.4934505 -516.07689 0 1800 -516.07689 -516.07689 -0.0049771338 -0.0070054369 0.0032492542 -0.011175219 -516.07689 0 1900 -516.07689 -516.07689 -0.011576177 0.0084701085 -0.0022460238 -0.040952617 -516.07689 0 1936 -516.07689 -516.07689 -0.0063335697 -0.0033967633 -0.0047250498 -0.010878896 -516.07689 0 Loop time of 2.77475 on 1 procs for 1936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.560644822 -516.07689231 -516.07689231 Force two-norm initial, final = 6.91129 1.37306e-05 Force max component initial, final = 5.96999 8.58607e-06 Final line search alpha, max atom move = 1 8.58607e-06 Iterations, force evaluations = 1936 3870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1053 | 2.1053 | 2.1053 | 0.0 | 75.87 Neigh | 0.36211 | 0.36211 | 0.36211 | 0.0 | 13.05 Comm | 0.090556 | 0.090556 | 0.090556 | 0.0 | 3.26 Output | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2164 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 627 Dangerous builds = 358 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936 -514.51685 -514.51685 1552.8785 3679.3384 -6289.2132 7268.5105 -514.51685 0 2000 -515.58688 -515.58688 -1185.0002 -2133.9701 -1001.6255 -419.40495 -515.58688 0 2100 -516.02854 -516.02854 -601.70063 905.56128 -2016.0696 -694.59359 -516.02854 0 2200 -516.0642 -516.0642 203.11916 301.50665 157.73217 150.11865 -516.0642 0 2300 -516.06578 -516.06578 16.671453 126.58232 40.324043 -116.892 -516.06578 0 2400 -516.06637 -516.06637 8.4194904 44.5114 7.0063055 -26.259234 -516.06637 0 2500 -516.06677 -516.06677 -23.315062 -38.758769 -23.473221 -7.7131948 -516.06677 0 2600 -516.06689 -516.06689 17.741839 30.098766 22.274087 0.85266309 -516.06689 0 2700 -516.06701 -516.06701 12.78961 17.090123 3.1819891 18.096718 -516.06701 0 2800 -516.06718 -516.06718 5.3962381 3.4008741 10.153924 2.6339158 -516.06718 0 2900 -516.06722 -516.06722 -4.11389 -2.7063461 0.18787336 -9.8231974 -516.06722 0 3000 -516.06722 -516.06722 -0.52053501 -1.2158628 -1.9790689 1.6333266 -516.06722 0 3100 -516.06723 -516.06723 -1.2803423 -0.7651944 -3.1812724 0.10543994 -516.06723 0 3200 -516.06723 -516.06723 -3.7573084 -2.2965382 -5.6426199 -3.3327671 -516.06723 0 3300 -516.06723 -516.06723 -1.8134716 -1.8492567 -2.3154497 -1.2757086 -516.06723 0 3400 -516.06723 -516.06723 0.70989264 3.1168534 0.93135597 -1.9185314 -516.06723 0 3500 -516.06723 -516.06723 0.74658001 1.0066559 0.44704876 0.78603538 -516.06723 0 3600 -516.06723 -516.06723 0.40030143 -0.43883901 0.75014024 0.88960306 -516.06723 0 3700 -516.06723 -516.06723 0.42502208 -0.41651892 1.2557257 0.43585947 -516.06723 0 3800 -516.06723 -516.06723 -0.043799047 1.5347216 -0.1312863 -1.5348325 -516.06723 0 3900 -516.06723 -516.06723 -0.32931053 -0.71875854 -0.52258235 0.25340929 -516.06723 0 4000 -516.06723 -516.06723 -0.13126622 0.41723923 0.3454072 -1.1564451 -516.06723 0 4100 -516.06723 -516.06723 0.11928687 -0.023890702 -0.11328003 0.49503134 -516.06723 0 4200 -516.06723 -516.06723 0.020480409 0.050569026 0.042773233 -0.03190103 -516.06723 0 4300 -516.06723 -516.06723 0.043995879 0.10302084 -0.034671813 0.06363861 -516.06723 0 4400 -516.06723 -516.06723 0.00020506097 0.0021707368 -0.0028248024 0.0012692485 -516.06723 0 4467 -516.06723 -516.06723 0.016698887 0.016659235 0.01612483 0.017312597 -516.06723 0 Loop time of 3.36349 on 1 procs for 2531 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.516846124 -516.067232826 -516.067232826 Force two-norm initial, final = 8.61626 2.32719e-05 Force max component initial, final = 5.73851 1.36684e-05 Final line search alpha, max atom move = 1 1.36684e-05 Iterations, force evaluations = 2531 5061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7548 | 2.7548 | 2.7548 | 0.0 | 81.90 Neigh | 0.23002 | 0.23002 | 0.23002 | 0.0 | 6.84 Comm | 0.10008 | 0.10008 | 0.10008 | 0.0 | 2.98 Output | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.278 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24970 ave 24970 max 24970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24970 Ave neighs/atom = 215.259 Neighbor list builds = 399 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4467 -515.65441 -515.65441 847.49712 -2945.2893 3082.9999 2404.7807 -515.65441 0 4500 -515.672 -515.672 45.897694 -3.063996 272.20875 -131.45167 -515.672 0 4600 -515.67328 -515.67328 -9.5621975 13.364015 -0.32326227 -41.727345 -515.67328 0 4700 -515.67331 -515.67331 -4.9837779 -1.648023 -8.303716 -4.9995946 -515.67331 0 4800 -515.67331 -515.67331 -4.0246966 -2.8169355 -9.3620342 0.10487985 -515.67331 0 4900 -515.67332 -515.67332 0.29041242 0.61056134 0.38522642 -0.12455051 -515.67332 0 5000 -515.67332 -515.67332 0.29244776 0.036504575 0.19520401 0.64563471 -515.67332 0 5100 -515.67332 -515.67332 0.062948319 0.04198734 0.16702144 -0.020163819 -515.67332 0 5110 -515.67332 -515.67332 -0.049875635 -0.01065829 -0.13625896 -0.0027096589 -515.67332 0 Loop time of 0.896664 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.654413137 -515.673315253 -515.673315253 Force two-norm initial, final = 3.90266 0.000133564 Force max component initial, final = 2.4341 0.000107523 Final line search alpha, max atom move = 1 0.000107523 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7342 | 0.7342 | 0.7342 | 0.0 | 81.88 Neigh | 0.063444 | 0.063444 | 0.063444 | 0.0 | 7.08 Comm | 0.026127 | 0.026127 | 0.026127 | 0.0 | 2.91 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.08 Other | | 0.07202 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 112 Dangerous builds = 59 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5110 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5110 -515.67306 -515.67306 1.9576625 0.30884183 -7.6409472 13.205093 -515.67306 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: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 5110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5110 -515.67306 -515.67306 1.9576625 0.30884183 -7.6409472 13.205093 -515.67306 0 5200 -515.67306 -515.67306 -0.012761613 0.13221065 0.047218538 -0.21771402 -515.67306 0 5251 -515.67306 -515.67306 0.00012357874 0.0024796005 -0.0034138935 0.0013050293 -515.67306 0 Loop time of 0.181614 on 1 procs for 141 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.673057249 -515.673057529 -515.673057529 Force two-norm initial, final = 0.0121752 3.93238e-06 Force max component initial, final = 0.0104319 2.69695e-06 Final line search alpha, max atom move = 1 2.69695e-06 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15939 | 0.15939 | 0.15939 | 0.0 | 87.76 Neigh | 0.001431 | 0.001431 | 0.001431 | 0.0 | 0.79 Comm | 0.0048919 | 0.0048919 | 0.0048919 | 0.0 | 2.69 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.08 Other | | 0.01572 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5251 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5251 -515.67292 -515.67292 1.5549504 0.45266742 -8.2617143 12.473898 -515.67292 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: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 5251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5251 -515.67292 -515.67292 1.5549504 0.45266742 -8.2617143 12.473898 -515.67292 0 5300 -515.67292 -515.67292 0.059245999 0.36266883 0.073593426 -0.25852426 -515.67292 0 5400 -515.67292 -515.67292 -0.0030338835 -0.006838011 -0.0045720153 0.002308376 -515.67292 0 5403 -515.67292 -515.67292 0.00033623341 0.0089598771 -0.010155693 0.0022045158 -515.67292 0 Loop time of 0.19413 on 1 procs for 152 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 = -515.672921212 -515.67292146 -515.67292146 Force two-norm initial, final = 0.0119615 1.08704e-05 Force max component initial, final = 0.00985423 8.02292e-06 Final line search alpha, max atom move = 1 8.02292e-06 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17094 | 0.17094 | 0.17094 | 0.0 | 88.05 Neigh | 0.0014198 | 0.0014198 | 0.0014198 | 0.0 | 0.73 Comm | 0.0050836 | 0.0050836 | 0.0050836 | 0.0 | 2.62 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.09 Other | | 0.01647 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5403 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5403 -515.67291 -515.67291 1.1000559 0.59360038 -9.0208369 11.727404 -515.67291 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: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 5403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5403 -515.67291 -515.67291 1.1000559 0.59360038 -9.0208369 11.727404 -515.67291 0 5500 -515.67291 -515.67291 -0.028121026 -0.044372692 -0.0061237701 -0.033866615 -515.67291 0 5600 -515.67291 -515.67291 -0.031332489 -0.014882933 -0.044704583 -0.034409953 -515.67291 0 5700 -515.67291 -515.67291 -0.015710287 -0.0070632735 -0.025652636 -0.014414953 -515.67291 0 5800 -515.67291 -515.67291 4.7902336e-07 -0.00020653393 0.00021924912 -1.1278114e-05 -515.67291 0 5900 -515.67291 -515.67291 3.1234513e-08 5.4983527e-08 2.836151e-08 1.0358502e-08 -515.67291 0 5993 -515.67291 -515.67291 1.385592e-08 -5.7076458e-09 4.565998e-08 1.6154268e-09 -515.67291 0 Loop time of 0.761764 on 1 procs for 590 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672906156 -515.672906395 -515.672906395 Force two-norm initial, final = 0.011854 3.75151e-11 Force max component initial, final = 0.00926452 3.60711e-11 Final line search alpha, max atom move = 1 3.60711e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6741 | 0.6741 | 0.6741 | 0.0 | 88.49 Neigh | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.12 Comm | 0.019826 | 0.019826 | 0.019826 | 0.0 | 2.60 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.09 Other | | 0.06618 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5993 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5993 -515.67301 -515.67301 0.64746488 0.72835709 -9.7608779 10.974915 -515.67301 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 5993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5993 -515.67301 -515.67301 0.64746488 0.72835709 -9.7608779 10.974915 -515.67301 0 6000 -515.67301 -515.67301 -0.74411016 0.15449163 -4.4406069 2.0537848 -515.67301 0 6100 -515.67301 -515.67301 0.020505776 0.016127925 0.02093338 0.024456023 -515.67301 0 6200 -515.67301 -515.67301 5.5839442e-06 -8.1155188e-05 -1.6493023e-05 0.00011440004 -515.67301 0 6300 -515.67301 -515.67301 5.4035823e-09 -2.7946252e-07 -1.0044245e-06 1.3000977e-06 -515.67301 0 6361 -515.67301 -515.67301 5.9319938e-08 -1.8604275e-07 3.3272241e-07 3.1280149e-08 -515.67301 0 Loop time of 0.487975 on 1 procs for 368 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.673011372 -515.673011607 -515.673011607 Force two-norm initial, final = 0.0117971 3.06402e-10 Force max component initial, final = 0.00867007 2.62849e-10 Final line search alpha, max atom move = 1 2.62849e-10 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43093 | 0.43093 | 0.43093 | 0.0 | 88.31 Neigh | 0.0014 | 0.0014 | 0.0014 | 0.0 | 0.29 Comm | 0.012892 | 0.012892 | 0.012892 | 0.0 | 2.64 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.09 Other | | 0.04222 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6361 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6361 -515.67294 -515.67294 -0.26811893 -0.38302982 4.9732816 -5.3946085 -515.67294 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: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6361 -515.67294 -515.67294 -0.26811893 -0.38302982 4.9732816 -5.3946085 -515.67294 0 6400 -515.67294 -515.67294 -0.16648951 0.011546403 -0.47079231 -0.040222615 -515.67294 0 6500 -515.67294 -515.67294 0.054036983 -0.02955654 0.096831388 0.094836101 -515.67294 0 6533 -515.67294 -515.67294 -0.0028439688 -0.038986014 -0.00054455921 0.030998667 -515.67294 0 Loop time of 0.233959 on 1 procs for 172 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 = -515.672943956 -515.672944014 -515.672944014 Force two-norm initial, final = 0.00589737 4.7087e-05 Force max component initial, final = 0.00426169 3.07986e-05 Final line search alpha, max atom move = 1 3.07986e-05 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2069 | 0.2069 | 0.2069 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061631 | 0.0061631 | 0.0061631 | 0.0 | 2.63 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.09 Other | | 0.02062 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6533 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6533 -515.67291 -515.67291 -0.38554465 -0.38664401 4.7855492 -5.5555391 -515.67291 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: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 6533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6533 -515.67291 -515.67291 -0.38554465 -0.38664401 4.7855492 -5.5555391 -515.67291 0 6600 -515.67291 -515.67291 -0.00043343885 0.0058274776 0.0039185305 -0.011046325 -515.67291 0 6700 -515.67291 -515.67291 -6.8251506e-06 -0.00045284394 0.00068138388 -0.0002490154 -515.67291 0 6800 -515.67291 -515.67291 3.3258738e-08 -9.5774845e-07 -5.1984865e-08 1.1095095e-06 -515.67291 0 6900 -515.67291 -515.67291 3.8480515e-09 8.8625847e-08 -1.2561869e-07 4.8536996e-08 -515.67291 0 6959 -515.67291 -515.67291 -1.0297597e-08 -2.0220705e-08 -5.0707716e-09 -5.6013136e-09 -515.67291 0 Loop time of 0.534913 on 1 procs for 426 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672906336 -515.672906395 -515.672906395 Force two-norm initial, final = 0.00588811 2.20804e-11 Force max component initial, final = 0.00438882 1.59742e-11 Final line search alpha, max atom move = 1 1.59742e-11 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47465 | 0.47465 | 0.47465 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013911 | 0.013911 | 0.013911 | 0.0 | 2.60 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.08 Other | | 0.04582 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6959 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6959 -515.6729 -515.6729 -0.49532 -0.31102414 4.5981881 -5.7731239 -515.6729 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 6959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6959 -515.6729 -515.6729 -0.49532 -0.31102414 4.5981881 -5.7731239 -515.6729 0 7000 -515.6729 -515.6729 0.047952951 -0.0026184625 0.035252994 0.11122432 -515.6729 0 7100 -515.6729 -515.6729 0.00010261881 9.0590918e-05 0.00012233978 9.4925721e-05 -515.6729 0 7200 -515.6729 -515.6729 3.7582618e-07 -2.5417861e-07 1.5008945e-06 -1.1923739e-07 -515.6729 0 7262 -515.6729 -515.6729 5.3254484e-08 5.3408541e-08 5.7251982e-08 4.9102929e-08 -515.6729 0 Loop time of 0.379762 on 1 procs for 303 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672898786 -515.672898846 -515.672898846 Force two-norm initial, final = 0.0059167 9.35456e-11 Force max component initial, final = 0.00456071 4.52284e-11 Final line search alpha, max atom move = 1 4.52284e-11 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33628 | 0.33628 | 0.33628 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099175 | 0.0099175 | 0.0099175 | 0.0 | 2.61 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.09 Other | | 0.03318 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7262 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7262 -515.67292 -515.67292 -0.60817376 -0.2756507 4.4104256 -5.9592962 -515.67292 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: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 7262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7262 -515.67292 -515.67292 -0.60817376 -0.2756507 4.4104256 -5.9592962 -515.67292 0 7300 -515.67292 -515.67292 -0.076294905 -0.04780094 0.011297089 -0.19238086 -515.67292 0 7400 -515.67292 -515.67292 0.00010394049 0.00038512835 1.741312e-05 -9.0719992e-05 -515.67292 0 7415 -515.67292 -515.67292 -0.00010926499 -1.9898288e-05 7.3289478e-05 -0.00038118615 -515.67292 0 Loop time of 0.193953 on 1 procs for 153 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 = -515.672921399 -515.67292146 -515.67292146 Force two-norm initial, final = 0.00593646 5.47428e-07 Force max component initial, final = 0.00470778 3.01134e-07 Final line search alpha, max atom move = 1 3.01134e-07 Iterations, force evaluations = 153 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17207 | 0.17207 | 0.17207 | 0.0 | 88.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050163 | 0.0050163 | 0.0050163 | 0.0 | 2.59 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.10 Other | | 0.01662 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7415 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7415 -515.67291 -515.67291 0.31739873 0.13271366 -2.1818912 3.0013737 -515.67291 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 7415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7415 -515.67291 -515.67291 0.31739873 0.13271366 -2.1818912 3.0013737 -515.67291 0 7490 -515.67291 -515.67291 -0.0019560307 -0.016839997 0.011368043 -0.00039613855 -515.67291 0 Loop time of 0.0932481 on 1 procs for 75 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 = -515.672906361 -515.672906376 -515.672906376 Force two-norm initial, final = 0.00297038 1.72853e-05 Force max component initial, final = 0.00237105 1.33034e-05 Final line search alpha, max atom move = 1 1.33034e-05 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082783 | 0.082783 | 0.082783 | 0.0 | 88.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024929 | 0.0024929 | 0.0024929 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.08 Other | | 0.007902 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7490 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7490 -515.6729 -515.6729 0.28777769 0.12555422 -2.2176103 2.9553891 -515.6729 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: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 7490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7490 -515.6729 -515.6729 0.28777769 0.12555422 -2.2176103 2.9553891 -515.6729 0 7500 -515.6729 -515.6729 -0.017085714 -0.20576277 0.34012096 -0.18561533 -515.6729 0 7591 -515.6729 -515.6729 0.0051007995 0.0048599491 0.010554115 -0.00011166571 -515.6729 0 Loop time of 0.144229 on 1 procs for 101 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672898831 -515.672898846 -515.672898846 Force two-norm initial, final = 0.00295916 1.00739e-05 Force max component initial, final = 0.00233473 8.33765e-06 Final line search alpha, max atom move = 1 8.33765e-06 Iterations, force evaluations = 101 202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12723 | 0.12723 | 0.12723 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038936 | 0.0038936 | 0.0038936 | 0.0 | 2.70 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.08 Other | | 0.01297 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7591 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7591 -515.6729 -515.6729 0.26620387 0.15548334 -2.2653704 2.9084987 -515.6729 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: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 7591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7591 -515.6729 -515.6729 0.26620387 0.15548334 -2.2653704 2.9084987 -515.6729 0 7600 -515.6729 -515.6729 -0.47203791 -0.49541505 -0.4455827 -0.47511599 -515.6729 0 7700 -515.6729 -515.6729 5.8854102e-05 0.00028272666 -0.00016001399 5.3849629e-05 -515.6729 0 7800 -515.6729 -515.6729 -1.3923999e-05 0.00018093791 -0.00013585394 -8.6855962e-05 -515.6729 0 7900 -515.6729 -515.6729 -5.7996136e-09 -1.0830711e-08 -4.0938329e-08 3.4370198e-08 -515.6729 0 7957 -515.6729 -515.6729 1.1040858e-08 6.6039831e-09 1.0096936e-08 1.6421656e-08 -515.6729 0 Loop time of 0.470123 on 1 procs for 366 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 = -515.672898841 -515.672898855 -515.672898855 Force two-norm initial, final = 0.00295495 1.93635e-11 Force max component initial, final = 0.00229768 1.29729e-11 Final line search alpha, max atom move = 1 1.29729e-11 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41615 | 0.41615 | 0.41615 | 0.0 | 88.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012539 | 0.012539 | 0.012539 | 0.0 | 2.67 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.09 Other | | 0.04095 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7957 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7957 -515.6729 -515.6729 -0.1269669 -0.07617069 1.1437263 -1.4484563 -515.6729 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 7957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7957 -515.6729 -515.6729 -0.1269669 -0.07617069 1.1437263 -1.4484563 -515.6729 0 8000 -515.6729 -515.6729 -0.0090458402 0.11933315 -0.059480305 -0.086990365 -515.6729 0 8100 -515.6729 -515.6729 -3.0021369e-05 -1.4853432e-05 -6.3082346e-05 -1.2128329e-05 -515.6729 0 8200 -515.6729 -515.6729 6.6153406e-07 -3.8461139e-06 -3.987572e-06 9.818288e-06 -515.6729 0 8272 -515.6729 -515.6729 5.2224376e-09 9.7625238e-09 6.6417497e-10 5.240614e-09 -515.6729 0 Loop time of 0.395393 on 1 procs for 315 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 = -515.672897905 -515.672897909 -515.672897909 Force two-norm initial, final = 0.0014793 1.00516e-11 Force max component initial, final = 0.00114427 7.71229e-12 Final line search alpha, max atom move = 1 7.71229e-12 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35072 | 0.35072 | 0.35072 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010406 | 0.010406 | 0.010406 | 0.0 | 2.63 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.08 Other | | 0.03386 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8272 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8272 -515.6729 -515.6729 -0.13436937 -0.07458847 1.1320805 -1.4606002 -515.6729 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 8272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8272 -515.6729 -515.6729 -0.13436937 -0.07458847 1.1320805 -1.4606002 -515.6729 0 8300 -515.6729 -515.6729 -0.024794475 -0.028528527 -0.026725214 -0.019129684 -515.6729 0 8400 -515.6729 -515.6729 6.0637682e-05 -0.001048939 0.0010006163 0.00023023573 -515.6729 0 8500 -515.6729 -515.6729 2.3579044e-06 2.0429116e-06 3.2901303e-06 1.7406714e-06 -515.6729 0 8590 -515.6729 -515.6729 -8.9345388e-10 2.5799101e-08 2.8465575e-09 -3.132602e-08 -515.6729 0 Loop time of 0.408015 on 1 procs for 318 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672898842 -515.672898846 -515.672898846 Force two-norm initial, final = 0.00148077 3.51573e-11 Force max component initial, final = 0.00115386 2.47472e-11 Final line search alpha, max atom move = 1 2.47472e-11 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36108 | 0.36108 | 0.36108 | 0.0 | 88.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010729 | 0.010729 | 0.010729 | 0.0 | 2.63 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.09 Other | | 0.03576 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8590 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8590 -515.6729 -515.6729 0.068140208 0.037157368 -0.56457649 0.73183974 -515.6729 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 8590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8590 -515.6729 -515.6729 0.068140208 0.037157368 -0.56457649 0.73183974 -515.6729 0 8600 -515.6729 -515.6729 0.00015539876 0.0021203368 0.0099921835 -0.011646324 -515.6729 0 8629 -515.6729 -515.6729 -0.00097229411 -0.0020113156 0.00050764847 -0.0014132152 -515.6729 0 Loop time of 0.0533819 on 1 procs for 39 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 = -515.672898141 -515.672898142 -515.672898142 Force two-norm initial, final = 0.00074059 5.68254e-06 Force max component initial, final = 0.000578146 1.58892e-06 Final line search alpha, max atom move = 1 1.58892e-06 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047097 | 0.047097 | 0.047097 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014036 | 0.0014036 | 0.0014036 | 0.0 | 2.63 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.05 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.09 Other | | 0.004809 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8629 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8629 -515.6729 -515.6729 0.065199462 0.035389609 -0.56702701 0.72723579 -515.6729 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 8629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8629 -515.6729 -515.6729 0.065199462 0.035389609 -0.56702701 0.72723579 -515.6729 0 8657 -515.6729 -515.6729 -0.078058228 -0.056661838 -0.10598565 -0.071527196 -515.6729 0 Loop time of 0.0341661 on 1 procs for 28 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 = -515.672897908 -515.672897909 -515.672897909 Force two-norm initial, final = 0.00073902 0.000110908 Force max component initial, final = 0.000574509 8.37276e-05 Final line search alpha, max atom move = 1 8.37276e-05 Iterations, force evaluations = 28 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030358 | 0.030358 | 0.030358 | 0.0 | 88.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00088 | 0.00088 | 0.00088 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.08 Other | | 0.0029 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8657 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8657 -515.6729 -515.6729 -0.013768197 -0.018921752 -0.67642646 0.65404362 -515.6729 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 8657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8657 -515.6729 -515.6729 -0.013768197 -0.018921752 -0.67642646 0.65404362 -515.6729 0 8700 -515.6729 -515.6729 -0.0085590854 -0.0055840596 -0.01320895 -0.0068842469 -515.6729 0 8800 -515.6729 -515.6729 -9.9460704e-05 -0.00054705168 -0.00021918402 0.00046785359 -515.6729 0 8900 -515.6729 -515.6729 -4.0942644e-07 7.1069422e-07 1.0181249e-06 -2.9570984e-06 -515.6729 0 9000 -515.6729 -515.6729 1.0403433e-08 1.1502605e-08 -3.9897816e-08 5.9605509e-08 -515.6729 0 9061 -515.6729 -515.6729 -1.2384735e-08 -7.2793749e-09 -1.5045695e-08 -1.4829135e-08 -515.6729 0 Loop time of 0.522277 on 1 procs for 404 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672898146 -515.672898147 -515.672898147 Force two-norm initial, final = 0.000753182 2.43029e-11 Force max component initial, final = 0.00053437 1.18859e-11 Final line search alpha, max atom move = 1 1.18859e-11 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4618 | 0.4618 | 0.4618 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014295 | 0.014295 | 0.014295 | 0.0 | 2.74 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.09 Other | | 0.04563 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9061 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9061 -515.6729 -515.6729 -0.031941663 -0.018953976 0.28557816 -0.36244918 -515.6729 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: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 9061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9061 -515.6729 -515.6729 -0.031941663 -0.018953976 0.28557816 -0.36244918 -515.6729 0 9100 -515.6729 -515.6729 -0.002801375 0.021134193 0.0060865137 -0.035624832 -515.6729 0 9200 -515.6729 -515.6729 1.4263895e-06 1.4374246e-05 -4.5037183e-05 3.4942105e-05 -515.6729 0 9300 -515.6729 -515.6729 2.0949647e-07 1.1991279e-07 3.1161781e-07 1.9695881e-07 -515.6729 0 9309 -515.6729 -515.6729 -2.0361783e-09 5.9404592e-09 2.8135535e-09 -1.4862548e-08 -515.6729 0 Loop time of 0.310469 on 1 procs for 248 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672897969 -515.672897969 -515.672897969 Force two-norm initial, final = 0.000369848 1.64116e-11 Force max component initial, final = 0.000286331 1.17413e-11 Final line search alpha, max atom move = 1 1.17413e-11 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27508 | 0.27508 | 0.27508 | 0.0 | 88.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081413 | 0.0081413 | 0.0081413 | 0.0 | 2.62 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.09 Other | | 0.0269 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9309 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9309 -515.6729 -515.6729 -0.032363639 -0.018794929 0.28485513 -0.36315112 -515.6729 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: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 9309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9309 -515.6729 -515.6729 -0.032363639 -0.018794929 0.28485513 -0.36315112 -515.6729 0 9400 -515.6729 -515.6729 0.00055840895 0.00017479408 0.00075250084 0.00074793194 -515.6729 0 9500 -515.6729 -515.6729 -6.0189021e-06 -5.8872334e-06 -9.2704334e-06 -2.8990394e-06 -515.6729 0 9569 -515.6729 -515.6729 1.9493898e-10 5.9792743e-11 -5.3408274e-09 5.8658516e-09 -515.6729 0 Loop time of 0.313757 on 1 procs for 260 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672897908 -515.672897909 -515.672897909 Force two-norm initial, final = 0.000369903 7.78698e-12 Force max component initial, final = 0.000286886 4.63396e-12 Final line search alpha, max atom move = 1 4.63396e-12 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2784 | 0.2784 | 0.2784 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082231 | 0.0082231 | 0.0082231 | 0.0 | 2.62 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.09 Other | | 0.02681 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9569 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9569 -515.6729 -515.6729 -0.0328427 -0.018723962 0.28412942 -0.36393356 -515.6729 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: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 9569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9569 -515.6729 -515.6729 -0.0328427 -0.018723962 0.28412942 -0.36393356 -515.6729 0 9590 -515.6729 -515.6729 0.00068931449 0.041358408 -0.057239995 0.01794953 -515.6729 0 Loop time of 0.0293388 on 1 procs for 21 steps with 116 atoms 109.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672897966 -515.672897966 -515.672897966 Force two-norm initial, final = 0.000370011 5.78426e-05 Force max component initial, final = 0.000287504 4.5219e-05 Final line search alpha, max atom move = 1 4.5219e-05 Iterations, force evaluations = 21 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025811 | 0.025811 | 0.025811 | 0.0 | 87.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.10 Other | | 0.002632 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9590 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9590 -515.6729 -515.6729 0.017171453 0.050714127 -0.19921419 0.20001442 -515.6729 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: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 9590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9590 -515.6729 -515.6729 0.017171453 0.050714127 -0.19921419 0.20001442 -515.6729 0 9600 -515.6729 -515.6729 0.0016360202 0.0014362304 0.0018490302 0.0016227999 -515.6729 0 9700 -515.6729 -515.6729 -1.761013e-08 -7.5861419e-08 -6.4038153e-08 8.7069182e-08 -515.6729 0 9800 -515.6729 -515.6729 -7.2884065e-09 -1.5078952e-08 -6.9917581e-09 2.054911e-10 -515.6729 0 Loop time of 0.26654 on 1 procs for 210 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672897923 -515.672897923 -515.672897923 Force two-norm initial, final = 0.000228731 2.61796e-11 Force max component initial, final = 0.000158009 1.19122e-11 Final line search alpha, max atom move = 1 1.19122e-11 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2362 | 0.2362 | 0.2362 | 0.0 | 88.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069647 | 0.0069647 | 0.0069647 | 0.0 | 2.61 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.09 Other | | 0.02309 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9800 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9800 -515.6729 -515.6729 0.016357287 0.0093663805 -0.14215684 0.18186233 -515.6729 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 9800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9800 -515.6729 -515.6729 0.016357287 0.0093663805 -0.14215684 0.18186233 -515.6729 0 9900 -515.6729 -515.6729 7.3253088e-08 -3.6483407e-08 1.8317439e-07 7.306828e-08 -515.6729 0 9999 -515.6729 -515.6729 -1.9387236e-08 -7.6690924e-08 -4.6949481e-08 6.5478697e-08 -515.6729 0 Loop time of 0.263134 on 1 procs for 199 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 = -515.672897909 -515.672897909 -515.672897909 Force two-norm initial, final = 0.000184988 8.99725e-11 Force max component initial, final = 0.000143669 6.0585e-11 Final line search alpha, max atom move = 1 6.0585e-11 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2328 | 0.2328 | 0.2328 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007092 | 0.007092 | 0.007092 | 0.0 | 2.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.09 Other | | 0.02299 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9999 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9999 -515.6729 -515.6729 0.016233856 0.0093784578 -0.14233837 0.18166148 -515.6729 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 9999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9999 -515.6729 -515.6729 0.016233856 0.0093784578 -0.14233837 0.18166148 -515.6729 0 10000 -515.6729 -515.6729 -0.017869361 0.00095814719 -0.026109681 -0.028456549 -515.6729 0 10100 -515.6729 -515.6729 -1.5693424e-05 -5.751084e-06 -2.8310241e-05 -1.3018947e-05 -515.6729 0 10200 -515.6729 -515.6729 -7.4831874e-09 -2.0919848e-08 -8.7171382e-09 7.1874244e-09 -515.6729 0 10240 -515.6729 -515.6729 -8.6175876e-08 -1.1017148e-07 -3.2014978e-08 -1.1634117e-07 -515.6729 0 Loop time of 0.313936 on 1 procs for 241 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 = -515.672897924 -515.672897924 -515.672897924 Force two-norm initial, final = 0.000184958 1.29673e-10 Force max component initial, final = 0.000143511 9.19083e-11 Final line search alpha, max atom move = 1 9.19083e-11 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27735 | 0.27735 | 0.27735 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084586 | 0.0084586 | 0.0084586 | 0.0 | 2.69 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.10 Other | | 0.02774 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10240 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10240 -515.6729 -515.6729 -0.0081023721 -0.0046915512 0.071191396 -0.090806961 -515.6729 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: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 10240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10240 -515.6729 -515.6729 -0.0081023721 -0.0046915512 0.071191396 -0.090806961 -515.6729 0 10300 -515.6729 -515.6729 0.00016718342 -0.00053918988 0.0008702391 0.00017050103 -515.6729 0 10400 -515.6729 -515.6729 6.8009583e-09 1.8900564e-07 -2.1987817e-07 5.1275414e-08 -515.6729 0 10413 -515.6729 -515.6729 -1.0000183e-07 -1.3260931e-08 -6.8694312e-08 -2.1805024e-07 -515.6729 0 Loop time of 0.220622 on 1 procs for 173 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672897913 -515.672897913 -515.672897913 Force two-norm initial, final = 9.2476e-05 2.16436e-10 Force max component initial, final = 7.17366e-05 1.72257e-10 Final line search alpha, max atom move = 1 1.72257e-10 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19511 | 0.19511 | 0.19511 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058813 | 0.0058813 | 0.0058813 | 0.0 | 2.67 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.09 Other | | 0.01939 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10413 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10413 -515.6729 -515.6729 -0.0081326003 -0.0046876307 0.071146379 -0.09085655 -515.6729 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: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 10413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10413 -515.6729 -515.6729 -0.0081326003 -0.0046876307 0.071146379 -0.09085655 -515.6729 0 10500 -515.6729 -515.6729 -8.1297123e-08 4.025086e-07 -2.3330811e-06 1.6866812e-06 -515.6729 0 10516 -515.6729 -515.6729 -2.1455301e-06 -3.3383657e-05 3.4931955e-05 -7.9848882e-06 -515.6729 0 Loop time of 0.138885 on 1 procs for 103 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672897909 -515.672897909 -515.672897909 Force two-norm initial, final = 9.24833e-05 3.90372e-08 Force max component initial, final = 7.17757e-05 2.75959e-08 Final line search alpha, max atom move = 1 2.75959e-08 Iterations, force evaluations = 103 206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12289 | 0.12289 | 0.12289 | 0.0 | 88.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036674 | 0.0036674 | 0.0036674 | 0.0 | 2.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.08 Other | | 0.01219 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10516 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10516 -515.6729 -515.6729 -0.0081656753 -0.0047181735 0.07113592 -0.090914772 -515.6729 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 10516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10516 -515.6729 -515.6729 -0.0081656753 -0.0047181735 0.07113592 -0.090914772 -515.6729 0 10600 -515.6729 -515.6729 9.7459802e-06 1.4788384e-05 4.2787127e-06 1.0170844e-05 -515.6729 0 10700 -515.6729 -515.6729 -1.7285008e-07 8.6321294e-08 -2.7395458e-08 -5.7747607e-07 -515.6729 0 10800 -515.6729 -515.6729 -4.1266782e-09 -7.3434106e-09 -3.8906931e-09 -1.145931e-09 -515.6729 0 10816 -515.6729 -515.6729 6.7315939e-09 -9.3445148e-09 1.478804e-08 1.4751257e-08 -515.6729 0 Loop time of 0.386777 on 1 procs for 300 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672897912 -515.672897912 -515.672897912 Force two-norm initial, final = 9.25134e-05 1.9912e-11 Force max component initial, final = 7.18217e-05 1.16824e-11 Final line search alpha, max atom move = 1 1.16824e-11 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34235 | 0.34235 | 0.34235 | 0.0 | 88.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010415 | 0.010415 | 0.010415 | 0.0 | 2.69 Output | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.02 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.08 Other | | 0.03363 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10816 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10816 -515.6729 -515.6729 0.0040855572 0.0023419881 -0.035544832 0.045459515 -515.6729 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 10816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10816 -515.6729 -515.6729 0.0040855572 0.0023419881 -0.035544832 0.045459515 -515.6729 0 10839 -515.6729 -515.6729 -1.0966615e-05 8.2592377e-05 7.5256898e-05 -0.00019074912 -515.6729 0 Loop time of 0.0322132 on 1 procs for 23 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 = -515.672897909 -515.672897909 -515.672897909 Force two-norm initial, final = 4.62463e-05 7.63853e-07 Force max component initial, final = 3.59125e-05 2.12195e-07 Final line search alpha, max atom move = 1 2.12195e-07 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028465 | 0.028465 | 0.028465 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.10 Other | | 0.002856 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10839 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10839 -515.6729 -515.6729 0.0040667836 0.0024252656 -0.035481005 0.04525609 -515.6729 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 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 : 10839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10839 -515.6729 -515.6729 0.0040667836 0.0024252656 -0.035481005 0.04525609 -515.6729 0 10895 -515.6729 -515.6729 0.00063615527 -0.00021482176 0.001495393 0.0006278946 -515.6729 0 Loop time of 0.0713348 on 1 procs for 56 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672897909 -515.672897909 -515.672897909 Force two-norm initial, final = 4.61013e-05 1.30268e-06 Force max component initial, final = 3.57518e-05 1.18135e-06 Final line search alpha, max atom move = 1 1.18135e-06 Iterations, force evaluations = 56 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063238 | 0.063238 | 0.063238 | 0.0 | 88.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019224 | 0.0019224 | 0.0019224 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.08 Other | | 0.006118 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24896 ave 24896 max 24896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24896 Ave neighs/atom = 214.621 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:14 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 2 1 29 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) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.56064 -514.56064 1408.4803 -1668.463 -1668.463 7562.3667 -514.56064 0 100 -515.10222 -515.10222 175.37753 355.02042 -191.48664 362.5988 -515.10222 0 200 -515.11625 -515.11625 10.0776 25.541564 -22.467619 27.158856 -515.11625 0 300 -515.11825 -515.11825 101.06881 133.90535 114.04933 55.251742 -515.11825 0 400 -515.22434 -515.22434 -2204.1308 -1006.3686 -8899.0375 3293.0138 -515.22434 0 500 -515.94902 -515.94902 56.059114 414.34732 37.559996 -283.72997 -515.94902 0 600 -516.03789 -516.03789 -6.3879144 34.513779 -151.62758 97.95006 -516.03789 0 700 -516.05657 -516.05657 -167.53922 0.77016977 -367.77369 -135.61413 -516.05657 0 800 -516.06362 -516.06362 -206.03086 -164.40297 -297.7942 -155.8954 -516.06362 0 900 -516.07654 -516.07654 41.827078 90.47095 -32.883674 67.893957 -516.07654 0 1000 -516.07687 -516.07687 -2.1634603 -28.986486 18.889718 3.6063872 -516.07687 0 1100 -516.07688 -516.07688 0.27942298 1.1455972 0.54710247 -0.8544307 -516.07688 0 1200 -516.07689 -516.07689 2.6948878 1.1234299 3.4640263 3.4972072 -516.07689 0 1300 -516.07689 -516.07689 -3.1243535 -4.891274 -2.8775839 -1.6042025 -516.07689 0 1400 -516.07689 -516.07689 3.3963417 1.4786447 4.9295594 3.780821 -516.07689 0 1500 -516.07689 -516.07689 2.5135953 2.6146242 4.4024341 0.5237276 -516.07689 0 1600 -516.07689 -516.07689 0.67446713 0.64258916 0.58836531 0.79244692 -516.07689 0 1700 -516.07689 -516.07689 -0.83056647 0.36378263 -0.36203155 -2.4934505 -516.07689 0 1800 -516.07689 -516.07689 -0.0049771338 -0.0070054369 0.0032492542 -0.011175219 -516.07689 0 1900 -516.07689 -516.07689 -0.011576177 0.0084701085 -0.0022460238 -0.040952617 -516.07689 0 1936 -516.07689 -516.07689 -0.0063335697 -0.0033967633 -0.0047250498 -0.010878896 -516.07689 0 Loop time of 2.75473 on 1 procs for 1936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.560644822 -516.07689231 -516.07689231 Force two-norm initial, final = 6.91129 1.37306e-05 Force max component initial, final = 5.96999 8.58607e-06 Final line search alpha, max atom move = 1 8.58607e-06 Iterations, force evaluations = 1936 3870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0793 | 2.0793 | 2.0793 | 0.0 | 75.48 Neigh | 0.37119 | 0.37119 | 0.37119 | 0.0 | 13.47 Comm | 0.089922 | 0.089922 | 0.089922 | 0.0 | 3.26 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2139 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 627 Dangerous builds = 358 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936 -514.51685 -514.51685 1552.8785 3679.3384 -6289.2132 7268.5105 -514.51685 0 2000 -515.58688 -515.58688 -1185.0002 -2133.9701 -1001.6255 -419.40495 -515.58688 0 2100 -516.02854 -516.02854 -601.70063 905.56128 -2016.0696 -694.59359 -516.02854 0 2200 -516.0642 -516.0642 203.11916 301.50665 157.73217 150.11865 -516.0642 0 2300 -516.06578 -516.06578 16.671453 126.58232 40.324043 -116.892 -516.06578 0 2400 -516.06637 -516.06637 8.4194904 44.5114 7.0063055 -26.259234 -516.06637 0 2500 -516.06677 -516.06677 -23.315062 -38.758769 -23.473221 -7.7131948 -516.06677 0 2600 -516.06689 -516.06689 17.741839 30.098766 22.274087 0.85266309 -516.06689 0 2700 -516.06701 -516.06701 12.78961 17.090123 3.1819891 18.096718 -516.06701 0 2800 -516.06718 -516.06718 5.3962381 3.4008741 10.153924 2.6339158 -516.06718 0 2900 -516.06722 -516.06722 -4.11389 -2.7063461 0.18787336 -9.8231974 -516.06722 0 3000 -516.06722 -516.06722 -0.52053501 -1.2158628 -1.9790689 1.6333266 -516.06722 0 3100 -516.06723 -516.06723 -1.2803423 -0.7651944 -3.1812724 0.10543994 -516.06723 0 3200 -516.06723 -516.06723 -3.7573084 -2.2965382 -5.6426199 -3.3327671 -516.06723 0 3300 -516.06723 -516.06723 -1.8134716 -1.8492567 -2.3154497 -1.2757086 -516.06723 0 3400 -516.06723 -516.06723 0.70989264 3.1168534 0.93135597 -1.9185314 -516.06723 0 3500 -516.06723 -516.06723 0.74658001 1.0066559 0.44704876 0.78603538 -516.06723 0 3600 -516.06723 -516.06723 0.40030143 -0.43883901 0.75014024 0.88960306 -516.06723 0 3700 -516.06723 -516.06723 0.42502208 -0.41651892 1.2557257 0.43585947 -516.06723 0 3800 -516.06723 -516.06723 -0.043799047 1.5347216 -0.1312863 -1.5348325 -516.06723 0 3900 -516.06723 -516.06723 -0.32931053 -0.71875854 -0.52258235 0.25340929 -516.06723 0 4000 -516.06723 -516.06723 -0.13126622 0.41723923 0.3454072 -1.1564451 -516.06723 0 4100 -516.06723 -516.06723 0.11928687 -0.023890702 -0.11328003 0.49503134 -516.06723 0 4200 -516.06723 -516.06723 0.020480409 0.050569026 0.042773233 -0.03190103 -516.06723 0 4300 -516.06723 -516.06723 0.043995879 0.10302084 -0.034671813 0.06363861 -516.06723 0 4400 -516.06723 -516.06723 0.00020506097 0.0021707368 -0.0028248024 0.0012692485 -516.06723 0 4467 -516.06723 -516.06723 0.016698887 0.016659235 0.01612483 0.017312597 -516.06723 0 Loop time of 3.45499 on 1 procs for 2531 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.516846124 -516.067232826 -516.067232826 Force two-norm initial, final = 8.61626 2.32719e-05 Force max component initial, final = 5.73851 1.36684e-05 Final line search alpha, max atom move = 1 1.36684e-05 Iterations, force evaluations = 2531 5061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8271 | 2.8271 | 2.8271 | 0.0 | 81.83 Neigh | 0.23229 | 0.23229 | 0.23229 | 0.0 | 6.72 Comm | 0.10403 | 0.10403 | 0.10403 | 0.0 | 3.01 Output | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2909 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24970 ave 24970 max 24970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24970 Ave neighs/atom = 215.259 Neighbor list builds = 399 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4467 -515.88463 -515.88463 248.98476 -367.62062 -381.97981 1496.5547 -515.88463 0 4500 -515.88777 -515.88777 41.971734 76.41369 -13.728211 63.229722 -515.88777 0 4600 -515.88814 -515.88814 0.26350218 5.1345453 -3.8314306 -0.51260816 -515.88814 0 4700 -515.88814 -515.88814 -4.5051353 -4.7803981 -6.6525658 -2.082442 -515.88814 0 4800 -515.88814 -515.88814 -0.77876143 -3.387925 0.2895302 0.76211051 -515.88814 0 4900 -515.88814 -515.88814 -0.89840455 -0.65386515 -0.27528895 -1.7660596 -515.88814 0 5000 -515.88814 -515.88814 -0.61376458 -0.77870674 -0.25082508 -0.81176193 -515.88814 0 5100 -515.88814 -515.88814 -0.054093304 -0.053047984 -0.044522718 -0.064709209 -515.88814 0 5200 -515.88814 -515.88814 -0.0088255157 -0.016422071 -0.0048188535 -0.0052356221 -515.88814 0 5300 -515.88814 -515.88814 -1.6042731e-05 -0.00018478381 0.00020646085 -6.9805228e-05 -515.88814 0 5400 -515.88814 -515.88814 1.8573729e-08 6.5386166e-07 3.5983794e-07 -9.5797841e-07 -515.88814 0 5447 -515.88814 -515.88814 -5.6123923e-08 -7.4453568e-08 -8.5308492e-08 -8.6097107e-09 -515.88814 0 Loop time of 1.29683 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 = -515.884626562 -515.888143039 -515.888143039 Force two-norm initial, final = 1.26192 1.66949e-10 Force max component initial, final = 1.18157 6.73829e-11 Final line search alpha, max atom move = 1 6.73829e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1182 | 1.1182 | 1.1182 | 0.0 | 86.23 Neigh | 0.033115 | 0.033115 | 0.033115 | 0.0 | 2.55 Comm | 0.035458 | 0.035458 | 0.035458 | 0.0 | 2.73 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.02 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.09 Other | | 0.1087 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24926 ave 24926 max 24926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24926 Ave neighs/atom = 214.879 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5447 -515.57763 -515.57763 675.2566 -2659.2287 3204.5911 1480.4074 -515.57763 0 5500 -515.59017 -515.59017 -22.863994 -19.955142 -15.088639 -33.548201 -515.59017 0 5600 -515.59051 -515.59051 5.7733132 0.3675144 8.6625086 8.2899167 -515.59051 0 5700 -515.59052 -515.59052 -0.95554587 -0.2580289 -4.138996 1.5303873 -515.59052 0 5800 -515.59052 -515.59052 0.43971204 -4.0758799 0.80893074 4.5860853 -515.59052 0 5900 -515.59052 -515.59052 0.018722566 -0.059425307 0.31318209 -0.19758909 -515.59052 0 5989 -515.59052 -515.59052 0.0050712359 0.005131726 0.0091449922 0.0009369895 -515.59052 0 Loop time of 0.74005 on 1 procs for 542 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.577628656 -515.590517899 -515.590517899 Force two-norm initial, final = 3.52448 8.33913e-06 Force max component initial, final = 2.53071 7.21613e-06 Final line search alpha, max atom move = 1 7.21613e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60628 | 0.60628 | 0.60628 | 0.0 | 81.92 Neigh | 0.053537 | 0.053537 | 0.053537 | 0.0 | 7.23 Comm | 0.021493 | 0.021493 | 0.021493 | 0.0 | 2.90 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.08 Other | | 0.05804 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24884 ave 24884 max 24884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24884 Ave neighs/atom = 214.517 Neighbor list builds = 89 Dangerous builds = 51 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5989 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5989 -515.59033 -515.59033 0.50407158 -0.25302904 1.0428271 0.72241668 -515.59033 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 5989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5989 -515.59033 -515.59033 0.50407158 -0.25302904 1.0428271 0.72241668 -515.59033 0 6000 -515.59033 -515.59033 0.12335783 0.019023719 0.078963517 0.27208626 -515.59033 0 6100 -515.59033 -515.59033 -0.00017829494 0.0067970065 -0.0034497695 -0.0038821219 -515.59033 0 6200 -515.59033 -515.59033 -2.6743827e-05 -1.906676e-05 -3.6799712e-05 -2.4365007e-05 -515.59033 0 6290 -515.59033 -515.59033 -5.4646778e-08 1.1411335e-06 -1.0536139e-06 -2.5145994e-07 -515.59033 0 Loop time of 0.388132 on 1 procs for 301 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 = -515.590326674 -515.590326859 -515.590326859 Force two-norm initial, final = 0.00225964 1.38532e-09 Force max component initial, final = 0.000823895 9.01564e-10 Final line search alpha, max atom move = 1 9.01564e-10 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34411 | 0.34411 | 0.34411 | 0.0 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010155 | 0.010155 | 0.010155 | 0.0 | 2.62 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.09 Other | | 0.03343 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6290 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6290 -515.59026 -515.59026 0.059782076 -0.1368747 0.26500385 0.051217074 -515.59026 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 6290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6290 -515.59026 -515.59026 0.059782076 -0.1368747 0.26500385 0.051217074 -515.59026 0 6300 -515.59026 -515.59026 0.46971268 0.78788819 -0.14021756 0.7614674 -515.59026 0 6400 -515.59026 -515.59026 0.20324549 0.14682257 0.13481949 0.32809441 -515.59026 0 6500 -515.59026 -515.59026 0.031730581 0.015673366 0.083259458 -0.0037410822 -515.59026 0 6575 -515.59026 -515.59026 -0.044734854 -0.042669686 -0.025745954 -0.065788922 -515.59026 0 Loop time of 0.353199 on 1 procs for 285 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.590259076 -515.590259257 -515.590259257 Force two-norm initial, final = 0.00200816 7.66753e-05 Force max component initial, final = 0.000742652 5.19772e-05 Final line search alpha, max atom move = 1 5.19772e-05 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31382 | 0.31382 | 0.31382 | 0.0 | 88.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091538 | 0.0091538 | 0.0091538 | 0.0 | 2.59 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.08 Other | | 0.02987 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6575 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6575 -515.59031 -515.59031 -0.4220478 -0.055474552 -0.52886405 -0.6818048 -515.59031 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 6575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6575 -515.59031 -515.59031 -0.4220478 -0.055474552 -0.52886405 -0.6818048 -515.59031 0 6600 -515.59032 -515.59032 0.063061449 -0.11946355 -0.10772577 0.41637366 -515.59032 0 6671 -515.59032 -515.59032 -0.0044663411 -0.0074993176 -0.0025807282 -0.0033189776 -515.59032 0 Loop time of 0.125074 on 1 procs for 96 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 = -515.590314955 -515.590315139 -515.590315139 Force two-norm initial, final = 0.0021107 1.80395e-05 Force max component initial, final = 0.000762475 5.9249e-06 Final line search alpha, max atom move = 1 5.9249e-06 Iterations, force evaluations = 96 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11097 | 0.11097 | 0.11097 | 0.0 | 88.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032561 | 0.0032561 | 0.0032561 | 0.0 | 2.60 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.09 Other | | 0.01072 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6671 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6671 -515.59027 -515.59027 0.23818106 -0.0169952 0.34481253 0.38672586 -515.59027 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 6671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6671 -515.59027 -515.59027 0.23818106 -0.0169952 0.34481253 0.38672586 -515.59027 0 6700 -515.59027 -515.59027 -0.0020948985 0.012803387 0.0091606587 -0.028248741 -515.59027 0 6800 -515.59027 -515.59027 -3.1881285e-05 -0.00031037098 3.410214e-05 0.00018062498 -515.59027 0 6887 -515.59027 -515.59027 -9.4006802e-06 -1.5730328e-05 -1.0997396e-05 -1.4743167e-06 -515.59027 0 Loop time of 0.279265 on 1 procs for 216 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 = -515.590271718 -515.590271763 -515.590271763 Force two-norm initial, final = 0.00108041 1.54477e-08 Force max component initial, final = 0.000389945 1.24279e-08 Final line search alpha, max atom move = 1 1.24279e-08 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24803 | 0.24803 | 0.24803 | 0.0 | 88.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072684 | 0.0072684 | 0.0072684 | 0.0 | 2.60 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.08 Other | | 0.02369 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6887 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6887 -515.59026 -515.59026 0.13251814 0.02051207 0.15497399 0.22206835 -515.59026 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 6887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6887 -515.59026 -515.59026 0.13251814 0.02051207 0.15497399 0.22206835 -515.59026 0 6900 -515.59026 -515.59026 0.035677157 0.0069115343 0.44855507 -0.34843514 -515.59026 0 6967 -515.59026 -515.59026 -0.019945162 -0.027593665 -0.0091309723 -0.023110849 -515.59026 0 Loop time of 0.103472 on 1 procs for 80 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.590259212 -515.590259258 -515.590259258 Force two-norm initial, final = 0.00101975 3.03548e-05 Force max component initial, final = 0.000371379 2.18006e-05 Final line search alpha, max atom move = 1 2.18006e-05 Iterations, force evaluations = 80 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091814 | 0.091814 | 0.091814 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026834 | 0.0026834 | 0.0026834 | 0.0 | 2.59 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.09 Other | | 0.008864 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6967 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6967 -515.59028 -515.59028 0.0040121611 0.024860288 -0.045784623 0.032960819 -515.59028 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 6967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6967 -515.59028 -515.59028 0.0040121611 0.024860288 -0.045784623 0.032960819 -515.59028 0 7000 -515.59028 -515.59028 0.044760853 0.017661701 0.065972082 0.050648777 -515.59028 0 7100 -515.59028 -515.59028 -0.00072314849 -0.00030366076 -0.00067811737 -0.0011876674 -515.59028 0 7200 -515.59028 -515.59028 4.9558448e-05 -8.9467977e-06 0.00012803494 2.9587198e-05 -515.59028 0 7264 -515.59028 -515.59028 -3.737252e-07 -4.3627409e-07 -2.1579642e-07 -4.6910508e-07 -515.59028 0 Loop time of 0.376445 on 1 procs for 297 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.590277579 -515.590277624 -515.590277624 Force two-norm initial, final = 0.00099736 8.40153e-10 Force max component initial, final = 0.000361536 3.70621e-10 Final line search alpha, max atom move = 1 3.70621e-10 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33364 | 0.33364 | 0.33364 | 0.0 | 88.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099039 | 0.0099039 | 0.0099039 | 0.0 | 2.63 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.09 Other | | 0.0325 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7264 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7264 -515.59026 -515.59026 0.0015627741 -0.030050167 0.042204176 -0.0074656866 -515.59026 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 7264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7264 -515.59026 -515.59026 0.0015627741 -0.030050167 0.042204176 -0.0074656866 -515.59026 0 7300 -515.59026 -515.59026 -0.014416802 -0.028401653 -0.039124478 0.024275724 -515.59026 0 7400 -515.59026 -515.59026 3.5225933e-05 4.9334196e-05 3.1804062e-05 2.453954e-05 -515.59026 0 7500 -515.59026 -515.59026 -2.2977236e-06 -2.6801069e-06 -2.0402495e-06 -2.1728143e-06 -515.59026 0 7560 -515.59026 -515.59026 -2.3614612e-09 8.7591829e-09 -6.97776e-09 -8.8658066e-09 -515.59026 0 Loop time of 0.369078 on 1 procs for 296 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.59026457 -515.590264582 -515.590264582 Force two-norm initial, final = 0.000499978 4.39716e-11 Force max component initial, final = 0.0001833 1.17115e-11 Final line search alpha, max atom move = 1 1.17115e-11 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32781 | 0.32781 | 0.32781 | 0.0 | 88.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097516 | 0.0097516 | 0.0097516 | 0.0 | 2.64 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.08 Other | | 0.03113 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7560 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7560 -515.59026 -515.59026 -0.026065419 -0.022859225 -0.005742216 -0.049594817 -515.59026 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 7560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7560 -515.59026 -515.59026 -0.026065419 -0.022859225 -0.005742216 -0.049594817 -515.59026 0 7600 -515.59026 -515.59026 -0.011171224 0.019854892 -0.0075289804 -0.045839583 -515.59026 0 7700 -515.59026 -515.59026 -7.186862e-05 -6.8317188e-05 -5.7327399e-05 -8.9961272e-05 -515.59026 0 7761 -515.59026 -515.59026 1.4483104e-06 -6.4078363e-06 6.0107586e-06 4.7420088e-06 -515.59026 0 Loop time of 0.25851 on 1 procs for 201 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 = -515.590259246 -515.590259258 -515.590259258 Force two-norm initial, final = 0.000499943 9.3887e-09 Force max component initial, final = 0.000178519 5.06257e-09 Final line search alpha, max atom move = 1 5.06257e-09 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22916 | 0.22916 | 0.22916 | 0.0 | 88.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068095 | 0.0068095 | 0.0068095 | 0.0 | 2.63 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.09 Other | | 0.02226 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7761 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7761 -515.59026 -515.59026 -0.052258635 -0.013600872 -0.053334378 -0.089840654 -515.59026 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 7761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7761 -515.59026 -515.59026 -0.052258635 -0.013600872 -0.053334378 -0.089840654 -515.59026 0 7800 -515.59026 -515.59026 0.068303949 0.044927572 0.10048025 0.059504021 -515.59026 0 7900 -515.59026 -515.59026 0.00034982279 0.0012512464 -0.000141104 -6.067403e-05 -515.59026 0 7915 -515.59026 -515.59026 -2.5072229e-05 -6.1620457e-05 -0.00022862731 0.00021503108 -515.59026 0 Loop time of 0.207178 on 1 procs for 154 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 = -515.59026164 -515.590261652 -515.590261652 Force two-norm initial, final = 0.00050525 2.56812e-07 Force max component initial, final = 0.000183328 1.80629e-07 Final line search alpha, max atom move = 1 1.80629e-07 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18327 | 0.18327 | 0.18327 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055087 | 0.0055087 | 0.0055087 | 0.0 | 2.66 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.02 Modify | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.08 Other | | 0.01819 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7915 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7915 -515.59026 -515.59026 0.029621962 0.00597533 0.032374195 0.05051636 -515.59026 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 7915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7915 -515.59026 -515.59026 0.029621962 0.00597533 0.032374195 0.05051636 -515.59026 0 8000 -515.59026 -515.59026 0.0033370664 0.0025674701 0.0052536739 0.0021900553 -515.59026 0 8100 -515.59026 -515.59026 2.0936436e-07 2.8035241e-06 -1.9985962e-06 -1.7683486e-07 -515.59026 0 8158 -515.59026 -515.59026 1.5835557e-08 1.9277971e-08 1.9749433e-08 8.4792651e-09 -515.59026 0 Loop time of 0.298687 on 1 procs for 243 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 = -515.590259487 -515.59025949 -515.59025949 Force two-norm initial, final = 0.000253753 2.96787e-11 Force max component initial, final = 9.23012e-05 1.56032e-11 Final line search alpha, max atom move = 1 1.56032e-11 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26534 | 0.26534 | 0.26534 | 0.0 | 88.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007946 | 0.007946 | 0.007946 | 0.0 | 2.66 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.08 Other | | 0.02509 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8158 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8158 -515.59026 -515.59026 0.022467388 0.0074337755 0.020690369 0.039278019 -515.59026 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 8158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8158 -515.59026 -515.59026 0.022467388 0.0074337755 0.020690369 0.039278019 -515.59026 0 8200 -515.59026 -515.59026 0.0010687289 0.00092446556 0.0019392821 0.00034243907 -515.59026 0 8300 -515.59026 -515.59026 0.00011831328 0.00024187052 0.00023527042 -0.00012220111 -515.59026 0 8400 -515.59026 -515.59026 2.8214049e-08 -5.4897011e-08 1.0371436e-07 3.5824798e-08 -515.59026 0 8475 -515.59026 -515.59026 -7.4795142e-10 -4.2384925e-09 -9.5923453e-10 2.9538728e-09 -515.59026 0 Loop time of 0.390571 on 1 procs for 317 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 = -515.590259255 -515.590259258 -515.590259258 Force two-norm initial, final = 0.000251647 4.98676e-12 Force max component initial, final = 9.1018e-05 3.34866e-12 Final line search alpha, max atom move = 1 3.34866e-12 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3474 | 0.3474 | 0.3474 | 0.0 | 88.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010091 | 0.010091 | 0.010091 | 0.0 | 2.58 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.09 Other | | 0.03266 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8475 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8475 -515.59026 -515.59026 0.016054789 0.0099342869 0.0087954003 0.029434681 -515.59026 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 8475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8475 -515.59026 -515.59026 0.016054789 0.0099342869 0.0087954003 0.029434681 -515.59026 0 8500 -515.59026 -515.59026 -0.0003578778 -0.021463551 0.01459651 0.0057934082 -515.59026 0 8600 -515.59026 -515.59026 -0.0004785698 -0.00038387769 -0.00049008228 -0.00056174944 -515.59026 0 8700 -515.59026 -515.59026 -1.589465e-08 -8.2971522e-07 1.9097321e-06 -1.1277008e-06 -515.59026 0 8800 -515.59026 -515.59026 -2.0458315e-07 -2.3974864e-07 -1.9383668e-07 -1.8016413e-07 -515.59026 0 8826 -515.59026 -515.59026 -1.7747464e-08 -1.7148581e-08 -1.8769882e-08 -1.732393e-08 -515.59026 0 Loop time of 0.448458 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.590260952 -515.590260955 -515.590260955 Force two-norm initial, final = 0.000250331 3.5942e-11 Force max component initial, final = 8.98112e-05 1.48293e-11 Final line search alpha, max atom move = 1 1.48293e-11 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39806 | 0.39806 | 0.39806 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011847 | 0.011847 | 0.011847 | 0.0 | 2.64 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.08 Other | | 0.03806 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8826 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8826 -515.59026 -515.59026 -0.0074218304 -0.0055705202 -0.002920631 -0.01377434 -515.59026 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 8826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8826 -515.59026 -515.59026 -0.0074218304 -0.0055705202 -0.002920631 -0.01377434 -515.59026 0 8900 -515.59026 -515.59026 -0.0011330618 -0.0011937562 -0.001038605 -0.0011668241 -515.59026 0 8923 -515.59026 -515.59026 0.0002607846 0.00026078897 -0.0001515608 0.00067312562 -515.59026 0 Loop time of 0.122109 on 1 procs for 97 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.590259864 -515.590259865 -515.590259865 Force two-norm initial, final = 0.000125086 5.84553e-07 Force max component initial, final = 4.47867e-05 5.31809e-07 Final line search alpha, max atom move = 1 5.31809e-07 Iterations, force evaluations = 97 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10867 | 0.10867 | 0.10867 | 0.0 | 89.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031812 | 0.0031812 | 0.0031812 | 0.0 | 2.61 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.08 Other | | 0.01014 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8923 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8923 -515.59026 -515.59026 -0.0084017168 -0.0041242082 -0.0060387061 -0.015042236 -515.59026 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 8923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8923 -515.59026 -515.59026 -0.0084017168 -0.0041242082 -0.0060387061 -0.015042236 -515.59026 0 8991 -515.59026 -515.59026 -0.00028117714 0.00010328256 -0.00073087702 -0.00021593695 -515.59026 0 Loop time of 0.0892382 on 1 procs for 68 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 = -515.590259257 -515.590259258 -515.590259258 Force two-norm initial, final = 0.000125229 9.47719e-07 Force max component initial, final = 4.50305e-05 5.77436e-07 Final line search alpha, max atom move = 1 5.77436e-07 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079151 | 0.079151 | 0.079151 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023539 | 0.0023539 | 0.0023539 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.07 Other | | 0.007667 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8991 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8991 -515.59026 -515.59026 -0.01064367 -0.0038065674 -0.009604077 -0.018520366 -515.59026 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 8991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8991 -515.59026 -515.59026 -0.01064367 -0.0038065674 -0.009604077 -0.018520366 -515.59026 0 9000 -515.59026 -515.59026 -0.0025751247 -0.0035233195 -0.0039280969 -0.0002739577 -515.59026 0 9100 -515.59026 -515.59026 -0.00020712569 -0.0002380346 -0.00019918398 -0.00018415848 -515.59026 0 9200 -515.59026 -515.59026 3.9440978e-08 7.9938763e-08 -1.1280556e-08 4.9664727e-08 -515.59026 0 9280 -515.59026 -515.59026 -1.2418563e-08 -1.6427137e-08 -3.3293829e-09 -1.7499168e-08 -515.59026 0 Loop time of 0.370656 on 1 procs for 289 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 = -515.590259132 -515.590259133 -515.590259133 Force two-norm initial, final = 0.00012589 2.03118e-11 Force max component initial, final = 4.53916e-05 1.38254e-11 Final line search alpha, max atom move = 1 1.38254e-11 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32903 | 0.32903 | 0.32903 | 0.0 | 88.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096011 | 0.0096011 | 0.0096011 | 0.0 | 2.59 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.09 Other | | 0.03163 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9280 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9280 -515.59026 -515.59026 -0.01213922 -0.0035515358 -0.011829094 -0.02103703 -515.59026 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 9280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9280 -515.59026 -515.59026 -0.01213922 -0.0035515358 -0.011829094 -0.02103703 -515.59026 0 9300 -515.59026 -515.59026 -0.00034854757 -0.010408024 -0.00427568 0.013638062 -515.59026 0 9400 -515.59026 -515.59026 -7.5421732e-05 -0.00012947514 -6.3903246e-06 -9.0399729e-05 -515.59026 0 9500 -515.59026 -515.59026 -3.0297923e-11 1.0884725e-09 4.6746424e-09 -5.8540086e-09 -515.59026 0 9591 -515.59026 -515.59026 -9.6385521e-09 -7.7145846e-09 -8.1639589e-09 -1.3037113e-08 -515.59026 0 Loop time of 0.400569 on 1 procs for 311 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.590259489 -515.59025949 -515.59025949 Force two-norm initial, final = 0.000126065 1.62678e-11 Force max component initial, final = 4.56804e-05 1.03001e-11 Final line search alpha, max atom move = 1 1.03001e-11 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35517 | 0.35517 | 0.35517 | 0.0 | 88.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010481 | 0.010481 | 0.010481 | 0.0 | 2.62 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.09 Other | | 0.03448 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9591 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9591 -515.59026 -515.59026 0.0062768112 0.0017103297 0.0062811763 0.010838928 -515.59026 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 9591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9591 -515.59026 -515.59026 0.0062768112 0.0017103297 0.0062811763 0.010838928 -515.59026 0 9600 -515.59026 -515.59026 -0.0053199026 -0.0050192422 -0.0056869335 -0.005253532 -515.59026 0 9700 -515.59026 -515.59026 5.0069982e-07 2.6803515e-06 -1.9767977e-06 7.985457e-07 -515.59026 0 9762 -515.59026 -515.59026 5.921904e-10 -4.9182319e-09 -5.6461539e-08 6.3156342e-08 -515.59026 0 Loop time of 0.233964 on 1 procs for 171 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 = -515.590259251 -515.590259251 -515.590259251 Force two-norm initial, final = 6.30918e-05 7.50726e-11 Force max component initial, final = 2.28796e-05 4.98973e-11 Final line search alpha, max atom move = 1 4.98973e-11 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.207 | 0.207 | 0.207 | 0.0 | 88.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061405 | 0.0061405 | 0.0061405 | 0.0 | 2.62 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.08 Other | | 0.02058 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9762 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9762 -515.59026 -515.59026 0.0058540281 0.0018346118 0.0055449686 0.010182504 -515.59026 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 9762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9762 -515.59026 -515.59026 0.0058540281 0.0018346118 0.0055449686 0.010182504 -515.59026 0 9800 -515.59026 -515.59026 -1.7824233e-06 3.6118106e-05 -2.0005327e-05 -2.1460048e-05 -515.59026 0 9900 -515.59026 -515.59026 -2.2053025e-06 1.0930587e-06 6.3085198e-06 -1.4017486e-05 -515.59026 0 10000 -515.59026 -515.59026 -1.2301017e-08 -7.5109202e-09 8.0256335e-09 -3.7417764e-08 -515.59026 0 10028 -515.59026 -515.59026 -1.253192e-08 -5.1724518e-10 -1.2652576e-08 -2.4425938e-08 -515.59026 0 Loop time of 0.348536 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 = -515.590259132 -515.590259133 -515.590259133 Force two-norm initial, final = 6.29743e-05 2.25334e-11 Force max component initial, final = 2.28003e-05 1.92979e-11 Final line search alpha, max atom move = 1 1.92979e-11 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30893 | 0.30893 | 0.30893 | 0.0 | 88.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090461 | 0.0090461 | 0.0090461 | 0.0 | 2.60 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.08 Other | | 0.03021 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10028 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10028 -515.59026 -515.59026 0.0054056356 0.0019161327 0.0048094736 0.0094913006 -515.59026 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 10028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10028 -515.59026 -515.59026 0.0054056356 0.0019161327 0.0048094736 0.0094913006 -515.59026 0 10100 -515.59026 -515.59026 -0.001273591 -0.0012216771 -0.001449863 -0.0011492328 -515.59026 0 10200 -515.59026 -515.59026 9.3781042e-08 8.3766917e-07 -6.9000409e-07 1.3367804e-07 -515.59026 0 10239 -515.59026 -515.59026 1.5154934e-07 1.7279386e-07 1.3515063e-07 1.4670352e-07 -515.59026 0 Loop time of 0.273321 on 1 procs for 211 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.590259135 -515.590259135 -515.590259135 Force two-norm initial, final = 6.28593e-05 2.11291e-10 Force max component initial, final = 2.27138e-05 1.36517e-10 Final line search alpha, max atom move = 1 1.36517e-10 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24214 | 0.24214 | 0.24214 | 0.0 | 88.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072803 | 0.0072803 | 0.0072803 | 0.0 | 2.66 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.09 Other | | 0.0236 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10239 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10239 -515.59026 -515.59026 -0.0026479516 -0.00096897952 -0.0023130888 -0.0046617866 -515.59026 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 10239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10239 -515.59026 -515.59026 -0.0026479516 -0.00096897952 -0.0023130888 -0.0046617866 -515.59026 0 10282 -515.59026 -515.59026 0.00083250163 0.0020585259 -0.00068618948 0.0011251685 -515.59026 0 Loop time of 0.046067 on 1 procs for 43 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.590259119 -515.590259119 -515.590259119 Force two-norm initial, final = 3.14162e-05 2.0115e-06 Force max component initial, final = 1.13461e-05 1.62636e-06 Final line search alpha, max atom move = 1 1.62636e-06 Iterations, force evaluations = 43 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041252 | 0.041252 | 0.041252 | 0.0 | 89.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012288 | 0.0012288 | 0.0012288 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.09 Other | | 0.003543 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10282 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10282 -515.59026 -515.59026 -0.0019271711 0.0011098759 -0.0031831775 -0.0037082117 -515.59026 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 10282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10282 -515.59026 -515.59026 -0.0019271711 0.0011098759 -0.0031831775 -0.0037082117 -515.59026 0 10300 -515.59026 -515.59026 2.0418844e-05 0.00019908318 4.6081198e-05 -0.00018390785 -515.59026 0 10400 -515.59026 -515.59026 -7.3519013e-07 -5.7658441e-08 -2.4918207e-05 2.2770295e-05 -515.59026 0 10489 -515.59026 -515.59026 -2.7753131e-08 6.3557256e-08 -7.2539403e-08 -7.4277246e-08 -515.59026 0 Loop time of 0.287818 on 1 procs for 207 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 = -515.590259133 -515.590259133 -515.590259133 Force two-norm initial, final = 3.14099e-05 9.92667e-11 Force max component initial, final = 1.13816e-05 5.86834e-11 Final line search alpha, max atom move = 1 5.86834e-11 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25463 | 0.25463 | 0.25463 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074816 | 0.0074816 | 0.0074816 | 0.0 | 2.60 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.09 Other | | 0.02539 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10489 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10489 -515.59026 -515.59026 0.0013934836 0.00047160318 0.0012713016 0.002437546 -515.59026 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 10489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10489 -515.59026 -515.59026 0.0013934836 0.00047160318 0.0012713016 0.002437546 -515.59026 0 10500 -515.59026 -515.59026 -2.6174328e-05 -0.00027948192 -3.6167331e-05 0.00023712627 -515.59026 0 10600 -515.59026 -515.59026 -1.0639234e-08 7.9319566e-07 -3.0748571e-07 -5.1762765e-07 -515.59026 0 10660 -515.59026 -515.59026 -3.1838344e-08 -1.4444623e-08 -4.2062979e-08 -3.9007431e-08 -515.59026 0 Loop time of 0.224718 on 1 procs for 171 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.590259122 -515.590259122 -515.590259122 Force two-norm initial, final = 1.57254e-05 5.04644e-11 Force max component initial, final = 5.6866e-06 3.32323e-11 Final line search alpha, max atom move = 1 3.32323e-11 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19949 | 0.19949 | 0.19949 | 0.0 | 88.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058055 | 0.0058055 | 0.0058055 | 0.0 | 2.58 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.09 Other | | 0.01919 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10660 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10660 -515.59026 -515.59026 0.0013655984 0.00047667752 0.0012253926 0.002394725 -515.59026 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 10660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10660 -515.59026 -515.59026 0.0013655984 0.00047667752 0.0012253926 0.002394725 -515.59026 0 10700 -515.59026 -515.59026 -0.003614475 -0.0036108796 -0.0035324868 -0.0037000587 -515.59026 0 10800 -515.59026 -515.59026 3.7318053e-09 -7.998297e-07 1.0293401e-06 -2.1831495e-07 -515.59026 0 10851 -515.59026 -515.59026 4.0391968e-09 -5.9565317e-10 6.9953294e-09 5.7179143e-09 -515.59026 0 Loop time of 0.239952 on 1 procs for 191 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.590259119 -515.590259119 -515.590259119 Force two-norm initial, final = 1.57183e-05 1.47529e-11 Force max component initial, final = 5.68117e-06 5.52673e-12 Final line search alpha, max atom move = 1 5.52673e-12 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21324 | 0.21324 | 0.21324 | 0.0 | 88.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061421 | 0.0061421 | 0.0061421 | 0.0 | 2.56 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.08 Other | | 0.02033 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10851 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10851 -515.59026 -515.59026 0.0013377346 0.00048180143 0.0011794987 0.0023519038 -515.59026 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 10851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10851 -515.59026 -515.59026 0.0013377346 0.00048180143 0.0011794987 0.0023519038 -515.59026 0 10900 -515.59026 -515.59026 4.6139175e-05 -6.9720192e-05 -0.00018007797 0.00038821568 -515.59026 0 11000 -515.59026 -515.59026 -1.2732039e-07 -1.1607149e-07 -1.4535323e-07 -1.2053645e-07 -515.59026 0 11045 -515.59026 -515.59026 -1.6128837e-08 -3.1867568e-09 -1.7575713e-08 -2.7624041e-08 -515.59026 0 Loop time of 0.247941 on 1 procs for 194 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.590259123 -515.590259123 -515.590259123 Force two-norm initial, final = 1.57115e-05 2.7942e-11 Force max component initial, final = 5.67573e-06 2.18246e-11 Final line search alpha, max atom move = 1 2.18246e-11 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21995 | 0.21995 | 0.21995 | 0.0 | 88.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006474 | 0.006474 | 0.006474 | 0.0 | 2.61 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.08 Other | | 0.02127 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11045 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11045 -515.59026 -515.59026 -0.00066546169 -0.0002415978 -0.00058404358 -0.0011707437 -515.59026 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11045 -515.59026 -515.59026 -0.00066546169 -0.0002415978 -0.00058404358 -0.0011707437 -515.59026 0 11081 -515.59026 -515.59026 -2.2966889e-07 -1.8281445e-06 2.3716663e-06 -1.2325284e-06 -515.59026 0 Loop time of 0.0481071 on 1 procs for 36 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.59025912 -515.59025912 -515.59025912 Force two-norm initial, final = 7.8549e-06 6.2938e-08 Force max component initial, final = 2.83719e-06 1.52517e-08 Final line search alpha, max atom move = 1 1.52517e-08 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042668 | 0.042668 | 0.042668 | 0.0 | 88.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001302 | 0.001302 | 0.001302 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.08 Other | | 0.004098 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11081 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11081 -515.59026 -515.59026 -0.00067264757 -0.00024213993 -0.00059313923 -0.0011826635 -515.59026 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 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 : 11081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11081 -515.59026 -515.59026 -0.00067264757 -0.00024213993 -0.00059313923 -0.0011826635 -515.59026 0 11100 -515.59026 -515.59026 0.00010728208 0.00054169905 -0.00047488157 0.00025502875 -515.59026 0 11200 -515.59026 -515.59026 -1.1400393e-05 -1.7659979e-05 -1.8741208e-05 2.2000071e-06 -515.59026 0 11300 -515.59026 -515.59026 -2.6409603e-06 1.1392613e-06 -1.2364812e-06 -7.825661e-06 -515.59026 0 11396 -515.59026 -515.59026 -3.9011031e-09 2.482488e-08 9.8997549e-09 -4.6427944e-08 -515.59026 0 Loop time of 0.398998 on 1 procs for 315 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 = -515.590259119 -515.590259119 -515.590259119 Force two-norm initial, final = 7.85679e-06 5.24141e-11 Force max component initial, final = 2.8397e-06 3.66808e-11 Final line search alpha, max atom move = 1 3.66808e-11 Iterations, force evaluations = 315 629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35405 | 0.35405 | 0.35405 | 0.0 | 88.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010393 | 0.010393 | 0.010393 | 0.0 | 2.60 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.08 Other | | 0.03414 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24885 ave 24885 max 24885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24885 Ave neighs/atom = 214.526 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:15 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 ***********************************************************